Citations
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This panel provides information on past usage of this interatomic potential (IP) powered by the OpenKIM Deep Citation framework. The word cloud indicates typical applications of the potential. The bar chart shows citations per year of this IP (bars are divided into articles that used the IP (green) and those that did not (blue)). The complete list of articles that cited this IP is provided below along with the Deep Citation determination on usage. See the Deep Citation documentation for more information.
177 Citations (19 used)
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USED (high confidence) L. Wang et al., “Mechanical Properties and Microstructure of Reinforced Passivation Film: A Reactive Molecular Dynamics Study,” Frontiers in Materials. 2020. link Times cited: 2 Abstract: Reinforced concrete is one of the most critical composite ma… read moreAbstract: Reinforced concrete is one of the most critical composite materials in the modern civil engineering and can improve the tensile resistance of concrete. Its passivation film plays an important role in the durability of concrete and the steel corrosion. But, due to the size limitations, the destruction of micro-scale steel bars has not been well studied. In this work, the reactive molecular dynamics simulation was employed to studying the mechanical properties of the steel and its passivation film. The uniaxial stretching of different compounds of γ-FeOOH, γ-Fe2O3 and Fe was performed. We found that the oxidation can reduce the tensile strength of steel. For the three compounds of γ-FeOOH, γ-Fe2O3 and Fe, the order of tensile strength from high to low is Fe > γ-Fe2O3 > γ-FeOOH. But, the ductility of γ-FeOOH under x direction is increased. The detail microstructure analysis shown that the difference of tensile strength is origin from the coordination in the materials. The two kinds of stretching processes of whole system stretching (in the Fe phase and x direction of γ-FeOOH phase) and partly area stretching (in the Fe2O3 phase and z direction of γ-FeOOH phase) were clarified. The external force is dispersed in whole system stretching but opposite in partly area stretching. This investigation leads to possible new direction for studying the tensile strength of materials, and the strategy of evaluating materials tensile strength can supply valuable information in evaluating and improving the mechanical properties of reinforced concrete. read less USED (high confidence) Q. Ma, Q. Ma, A. Khan, Q. Wang, and Yip-Wah-Chung, “Dependence of Tribological Performance and Tribopolymerization on the Surface Binding Strength of Selected Cycloalkane-Carboxylic Acid Additives,” Tribology Letters. 2020. link Times cited: 5 USED (high confidence) L. Wang, J. Jin, P. Yang, Y. Zong, and Q. Peng, “Graphene Adhesion Mechanics on Iron Substrates: Insight from Molecular Dynamic Simulations,” Crystals. 2019. link Times cited: 8 Abstract: The adhesion feature of graphene on metal substrates is impo… read moreAbstract: The adhesion feature of graphene on metal substrates is important in graphene synthesis, transfer and applications, as well as for graphene-reinforced metal matrix composites. We investigate the adhesion energy of graphene nanosheets (GNs) on iron substrate using molecular dynamic (MD) simulations. Two Fe–C potentials are examined as Lennard–Jones (LJ) pair potential and embedded-atom method (EAM) potential. For LJ potential, the adhesion energies of monolayer GN are 0.47, 0.62, 0.70 and 0.74 J/m2 on the iron {110}, {111}, {112} and {100} surfaces, respectively, compared to the values of 26.83, 24.87, 25.13 and 25.01 J/m2 from EAM potential. When the number of GN layers increases from one to three, the adhesion energy from EAM potential increases. Such a trend is not captured by LJ potential. The iron {110} surface is the most adhesive surface for monolayer, bilayer and trilayer GNs from EAM potential. The results suggest that the LJ potential describes a weak bond of Fe–C, opposed to a hybrid chemical and strong bond from EAM potential. The average vertical distances between monolayer GN and four iron surfaces are 2.0–2.2 Å from LJ potential and 1.3–1.4 Å from EAM potential. These separations are nearly unchanged with an increasing number of layers. The ABA-stacked GN is likely to form on lower-index {110} and {100} surfaces, while the ABC-stacked GN is preferred on higher-index {111} surface. Our insights of the graphene adhesion mechanics might be beneficial in graphene growing, surface engineering and enhancement of iron using graphene sheets. read less USED (high confidence) D. Berman et al., “Iron‐Nanoparticle Driven Tribochemistry Leading to Superlubric Sliding Interfaces,” Advanced Materials Interfaces. 2019. link Times cited: 36 Abstract: Any moving mechanical system consisting of sliding/rolling o… read moreAbstract: Any moving mechanical system consisting of sliding/rolling or rotating interfaces experiences friction and wear. High contact pressure and shear during relative movement of the sliding interfaces in the presence of lubricants often lead to interesting tribochemical activity at nanoscale, which then greatly influences the tribological performance of the mechanical systems at macroscale. Understanding these tribochemical interactions and to be able to manipulate them will be a key in designing smart solid lubricants that can self‐generate at the sliding interfaces and thus help in drastically improving the overall efficiency of these moving mechanical systems. In this study, it is demonstrated that solid lubricant consisting graphene mixed with iron nanoparticles (NPs) under high contact pressures at the sliding interface undergo tribochemical reaction leading to the formation of onion‐like‐carbon nanostructures (OLCs). Combining with atomistic molecular dynamic simulations, the tribochemical mechanism of formation of OLC with pure iron NPs and how that depends sensitively on the core–shell chemistry of the nanoparticle is elucidated. Interestingly, the formed OLCs lead to the near‐zero friction (superlubricity) during sliding in dry conditions, thus demonstrating great potential to be used as a solid lubricant for various tribological applications. read less USED (high confidence) Y.-F. Wu, W. Yu, and S. Shen, “Strain-modulated early stage oxidation of Fe films,” Journal of Applied Physics. 2019. link Times cited: 4 USED (high confidence) J. Sun, S. Hui, P. Liu, R. Sun, and M. Wang, “Investigations on Forming Ether Coated Iron Nanoparticle Materials by First-Principle Calculations and Molecular Dynamic Simulations,” Coatings. 2019. link Times cited: 4 Abstract: The mechanism of coating effects between ether molecules and… read moreAbstract: The mechanism of coating effects between ether molecules and iron (Fe) nanoparticles was generally estimated using first-principle calculations and molecular dynamic (MD) simulations coupling with Fe (110) crystal layers and sphere models. In the present work, the optimized adsorption site and its energy were confirmed. The single sphere model in MD simulations was studied for typical adsorption behaviors, and the double sphere model was built to be more focused on the gap impact between two particles. In those obtained results, it is demonstrated that ether molecules were prone to be adsorbed on the long bridge site of the Fe (110) crystal while comparing with other potential sites. Although the coating was not completely uniform at early stages, the formation of ether layer ended up being equilibrated finally. Accompanied with charge transfer, those coated ether molecules exerted much binding force on the shell Fe atoms. Additionally, when free ether molecules were close to the gap between two nanoparticles, they were found to come under double adsorption effects. Although this effect might not be sufficient to keep them adsorbed, the movement of these ether molecules were hindered to some extent. read less USED (high confidence) I. Leven and T. Head‐Gordon, “Inertial extended-Lagrangian scheme for solving charge equilibration models.,” Physical chemistry chemical physics : PCCP. 2019. link Times cited: 11 Abstract: The inertial extended Lagrangian/self-consistent field schem… read moreAbstract: The inertial extended Lagrangian/self-consistent field scheme (iEL-SCF) has been adopted for solving charge equilibration in LAMMPS as part of the reactive force field ReaxFF, which due to the charge conservation constraint requires solving two sets of linear system of equations for the new charges at each molecular dynamics time-step. Therefore, the extended Lagrangian for charge equilibration is comprised of two auxiliary variables for the intermediate charges which serve as an initial guess for the real charges. We show that the iEL-SCF is able to reduce the number of SCF cycles by 50-80% of the original conjugate gradient self-consistent field solver as tested across diverse systems including water, ferric hydroxide, nitramine RDX, and hexanitrostilbene. read less USED (high confidence) M. Bachhav et al., “Interpreting the Presence of an Additional Oxide Layer in Analysis of Metal Oxides–Metal Interfaces in Atom Probe Tomography,” The Journal of Physical Chemistry C. 2019. link Times cited: 9 Abstract: Atom Probe Tomography (APT) analysis of specimens embedded w… read moreAbstract: Atom Probe Tomography (APT) analysis of specimens embedded with metal oxide/metal leads to nonintuitive observations of a very thin layer of oxide at the interface due to oxygen migration under the... read less USED (high confidence) O.-K. Park et al., “Magnetic field controlled graphene oxide-based origami with enhanced surface area and mechanical properties.,” Nanoscale. 2017. link Times cited: 29 Abstract: One can utilize the folding of paper to build fascinating 3D… read moreAbstract: One can utilize the folding of paper to build fascinating 3D origami architectures with extraordinary mechanical properties and surface area. Inspired by the same, the morphology of 2D graphene can be tuned by addition of magnetite (Fe3O4) nanoparticles in the presence of a magnetic field. The innovative 3D architecture with enhanced mechanical properties also shows a high surface area (∼2500 m2 g-1) which is utilized for oil absorption. Detailed microscopy and spectroscopy reveal rolling of graphene oxide (GO) sheets due to the magnetic field driven action of magnetite particles, which is further supported by molecular dynamics (MD) simulations. The macroscopic and local deformation resulting from in situ mechanical loading inside a scanning electron microscope reveals a change in the mechanical response due to a change internal morphology, which is further supported by MD simulation. read less USED (high confidence) X. Liu, F. Wang, and H. Wu, “Anisotropic growth of buckling-driven wrinkles in graphene monolayer,” Nanotechnology. 2015. link Times cited: 28 Abstract: We theoretically and numerically investigate the growth of b… read moreAbstract: We theoretically and numerically investigate the growth of buckling-driven wrinkles in graphene monolayers. It is found that the growth of buckling-driven wrinkles in a graphene monolayer is remarkably chirality- and size-dependent. In small sizes, the flexural response of a graphene sheet cannot be accurately described by the classical Euler regime, and the non-continuum effect leads to zigzag-along-preferred buckling. With the increase of size, the width/length ratio α of the compressed region plays an important role in the growth of buckling-driven wrinkles. When α < 0.5, the oblique buckling happens in armchair-along compression; when 0.5 < α < 1.0, the effect of edge warp leads to zigzag-along-preferred buckling. When 1.0 < α < 3.0, the potential energy density difference due to chiral bending stiffness leads to armchair-along-preferred buckling. When α > 3.0, the non-continuum effect and chiral bending stiffness can both be neglected, and the buckling in a graphene monolayer is isotropic. The chirality-along-preferred transition of compressed buckling in a graphene monolayer leads to an improved fundamental understanding of the dynamics mechanism of graphene-based nanodevices, especially for the nanodevices with high frequency response. read less USED (high confidence) X. Liu, F. Wang, H. S. Park, and H. Wu, “Defecting controllability of bombarding graphene with different energetic atoms via reactive force field model,” Journal of Applied Physics. 2013. link Times cited: 29 Abstract: We study the bombardment of a suspended monolayer graphene s… read moreAbstract: We study the bombardment of a suspended monolayer graphene sheet via different energetic atoms via classical molecular dynamics based on the reactive force field (ReaxFF). We find that the probability, quality, and controllability of defects are mainly determined by the impact site, the properties of the incident atom, and the incident energy. Through comparison with density functional theory calculations, we demonstrate that defects and vacancies in graphene form only in regions of sufficiently high electron density. Furthermore, the quality of defects is influenced by the bond order of the incident atom-carbon bonds, where a higher bond order leads to lower probability of pristine defects (vacancies) but a higher probability of direct-substitution. Finally, the incident energy plays an important role on the evolution and final pattern of defects in graphene. Based on the probability, quality, and controllability analysis performed, we depict a full-range energy spectrum for atomic bombardment, where we ... read less USED (high confidence) R. Subbaraman, S. A. Deshmukh, and S. Sankaranarayanan, “Atomistic Insights into Early Stage Oxidation and Nanoscale Oxide Growth on Fe(100), Fe(111) and Fe(110) Surfaces,” Journal of Physical Chemistry C. 2013. link Times cited: 45 Abstract: Reactive molecular dynamics (MD) simulations with dynamic ch… read moreAbstract: Reactive molecular dynamics (MD) simulations with dynamic charge transfer between atoms is used to investigate the oxidation kinetics during the early stages of nanoscale oxide growth on Fe(100), Fe(111), and Fe(110) surfaces. The growth rate of the oxide layer was found to follow logarithmic time dependence, with limiting thicknesses ranging from 1 to 2 nm depending on the crystal orientation. Temperature and pressure effects were studied for the three surface geometries, with the (110) surface exhibiting a stronger dependence compared to the (100) and (111) counterpart. Structure and dynamical correlations in the metal/oxide/gas environments are used to gain insights into the evolution and morphology of the growing oxide film. The surface structure is found to strongly influence not only the morphology of the oxide but also the stoichiometry of the oxide layer formed. Stoichiometry of the oxide layer formed at room temperature shows evidence for the presence of a nonstoichoimetric oxide layer consisting... read less USED (low confidence) X. Rao, C. Sheng, Z. Guo, C. Xu, L. Dai, and C. Yuan, “Corrosion behaviors of cylinder liner in marine diesel engine burning low sulfur fuel oil: An experimental and molecular dynamics simulation study,” Tribology International. 2022. link Times cited: 6 USED (low confidence) T. D. Ta, A. Tieu, and B. Tran, “Molecular Dynamics Simulations of Nanolubricant Films of Alkali Glasses under Sliding Asperity Contacts,” ACS Applied Nano Materials. 2021. link Times cited: 1 USED (low confidence) L. Ai, H. Huang, Y. Zhou, M. Chen, and Y. Lü, “The oxidation of Fe/Ni alloy surface with supercritical water: A ReaxFF molecular dynamics simulation,” Applied Surface Science. 2021. link Times cited: 15 USED (low confidence) Z. Shi, Z. Jin, X. Guo, S. Yuan, and J. Guo, “Insights into the atomistic behavior in diamond chemical mechanical polishing with OH environment using ReaxFF molecular dynamics simulation,” Computational Materials Science. 2019. link Times cited: 18 USED (low confidence) X. Liu, J. Cheng, M. Sprik, X. Lu, and R. Wang, “Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations,” Geochimica et Cosmochimica Acta. 2014. link Times cited: 71 USED (low confidence) S. Monti, C. Li, and V. Carravetta, “Reactive Dynamics Simulation of Monolayer and Multilayer Adsorption of Glycine on Cu(110),” Journal of Physical Chemistry C. 2013. link Times cited: 47 Abstract: The process of mono- and multilayer adsorption of glycine on… read moreAbstract: The process of mono- and multilayer adsorption of glycine on copper surface Cu(110) and the preferred binding modes of the molecule were studied theoretically by means of classical reactive (ReaxFF) molecular dynamics simulations. Starting from glycines in gas phase in the neutral nonzwitterionic form, the most stably adsorbed structures are found to be the molecules which release their carboxyl protons (anionic form) to molecules in the second layer and place both the carboxyl oxygens and the nitrogen atom on top of copper sites, at an average distance of about 2 A. The surface binding mechanism consists of different phases during which major conformational rearrangements and several intermediate adsorption configurations are observed. The overall stability of the glycine adlayers is essentially due to the combination of different intermolecular forces, namely chemical bonds with the copper top layer and intermolecular hydrogen bonds within the adsorbed molecular units. At low coverage the molecules are ... read less USED (low confidence) T. Guo, H. Wu, H. Shao, Q. Zhao, and Z. Liang, “Revealing the role of SO2 in the high-temperature corrosion diffusion of two superalloys in CO2 through molecular dynamics and thermal stability,” Journal of Alloys and Compounds. 2023. link Times cited: 1 NOT USED (low confidence) S. Xue, T. Su, X. Zhao, and Z. Zong, “Multi-scale analysis of corrosion-induced fracture failure mechanisms of high-strength steel wire,” Applications in Engineering Science. 2024. link Times cited: 0 NOT USED (low confidence) G. Liu, F. Shen, Y. Zhang, C. Liu, L. Yang, and H. Chang, “Reactive molecular dynamics study on carbon steel corrosion induced by chloride: Effects of applied potential and temperature,” Construction and Building Materials. 2024. link Times cited: 0 NOT USED (low confidence) L. C. Thijs, E. Kritikos, A. Giusti, M.-A. V. Ende, A. V. van Duin, and X. C. Mi, “Effect of Fe–O ReaxFF on Liquid Iron Oxide Properties Derived from Reactive Molecular Dynamics,” The Journal of Physical Chemistry. a. 2023. link Times cited: 0 Abstract: As iron powder nowadays attracts research attention as a car… read moreAbstract: As iron powder nowadays attracts research attention as a carbon-free, circular energy carrier, molecular dynamics (MD) simulations can be used to better understand the mechanisms of liquid iron oxidation at elevated temperatures. However, prudence must be practiced in the selection of a reactive force field. This work investigates the influence of currently available reactive force fields (ReaxFFs) on a number of properties of the liquid iron–oxygen (Fe–O) system derived (or resulting) from MD simulations. Liquid Fe–O systems are considered over a range of oxidation degrees ZO, which represents the molar ratio of O/(O + Fe), with 0 < ZO < 0.6 and at a constant temperature of 2000 K, which is representative of the combustion temperature of micrometric iron particles burning in air. The investigated properties include the minimum energy path, system structure, (im)miscibility, transport properties, and the mass and thermal accommodation coefficients. The properties are compared to experimental values and thermodynamic calculation results if available. Results show that there are significant differences in the properties obtained with MD using the various ReaxFF parameter sets. Based on the available experimental data and equilibrium calculation results, an improved ReaxFF is required to better capture the properties of a liquid Fe–O system. read less NOT USED (low confidence) E. Marquez, K. H. Keu, A. Nelson, B. M. Lefler, S. J. May, and H. Tavassol, “Structural Evolution of Ultrathin SrFeO3−δ Films during Oxygen Evolution Reaction Revealed by In Situ Electrochemical Stress Measurements,” ACS Applied Energy Materials. 2023. link Times cited: 0 Abstract: We report the electrochemical stress analysis of SrFeO3−δ (S… read moreAbstract: We report the electrochemical stress analysis of SrFeO3−δ (SFO) films deposited on Au substrates during oxygen evolution reactions (OERs). Our in situ analysis of Au reveals conversion reactions from Au to Au(OH)3, AuOOH, and AuOx during the OER. Au reactions cause a monotonic compressive stress on surfaces assigned to the formation of Au hydroxides and oxides. Electrochemical stress analysis of SrFeO3−δ/Au shows a dramatically different behavior during the OER, which we attribute to structural evolutions and conversion reactions, such as the conversion of SFO to iron (oxy)hydroxides. Interestingly, electrochemical stress analysis of SrFeO3−δ/Au shows a tensile trend, which evolves with cycling history. Electrochemical stress analysis of SFO films before the onset of the OER shows in situ changes, which cause tensile stresses when cycling to 1.2 V. We attribute these stresses to the formation of Fe2+δOδ(OH)2−δ (0 ≤ δ ≤ 1.5)-type materials where δ approaches 1.5 at higher potentials. At potentials higher than 1.2 V and during OER, surface stress response is rather stable, which we assign to the full conversion of SFO to iron (oxy)hydroxides. This analysis provides insight into the reaction mechanism and details of in situ structural changes of iron perovskites during the OER in alkaline environments. read less NOT USED (low confidence) D. Mathas et al., “Calculating shear viscosity with confined non-equilibrium molecular dynamics: a case study on hematite – PAO-2 lubricant,” RSC Advances. 2023. link Times cited: 0 Abstract: The behaviour of confined lubricants at the atomic scale as … read moreAbstract: The behaviour of confined lubricants at the atomic scale as affected by the interactions at the surface–lubricant interface is relevant in a range of technological applications in areas such as the automotive industry. In this paper, by performing fully atomistic molecular dynamics, we investigate the regime where the viscosity starts to deviate from the bulk behaviour, a topic of great practical and scientific relevance. The simulations consist of setting up a shear flow by confining the lubricant between iron oxide surfaces. By using confined Non-Equilibrium Molecular Dynamics (NEMD) simulations at a pressure range of 0.1–1.0 GPa at 100 °C, we demonstrate that the film thickness of the fluid affects the behaviour of viscosity. We find that by increasing the number of lubricant molecules, we approach the viscosity value of the bulk fluid derived from previously published NEMD simulations for the same system. These changes in viscosity occurred at film thicknesses ranging from 10.12 to 55.93 Å. The viscosity deviations at different pressures between the system with the greatest number of lubricant molecules and the bulk simulations varied from −16% to 41%. The choice of the utilized force field for treating the atomic interactions was also investigated. read less NOT USED (low confidence) A. R. Poerwoprajitno et al., “Asymmetric nanoparticle oxidation observed in-situ by the evolution of diffraction contrast,” Journal of Physics: Materials. 2023. link Times cited: 0 Abstract: The use of transmission electron microscopy (TEM) to observe… read moreAbstract: The use of transmission electron microscopy (TEM) to observe real-time structural and compositional changes has proven to be a valuable tool for understanding the dynamic behavior of nanomaterials. However, identifying the nanoparticles of interest typically require an obvious change in position, size, or structure, as compositional changes may not be noticeable during the experiment. Oxidation or reduction can often result in subtle volume changes only, so elucidating mechanisms in real-time requires atomic-scale resolution or in-situ electron energy loss spectroscopy, which may not be widely accessible. Here, by monitoring the evolution of diffraction contrast, we can observe both structural and compositional changes in iron oxide nanoparticles, specifically the oxidation from a wüstite-magnetite (FeO@Fe3O4) core–shell nanoparticle to single crystalline magnetite, Fe3O4 nanoparticle. The in-situ TEM images reveal a distinctive light and dark contrast known as the ‘Ashby-Brown contrast’, which is a result of coherent strain across the core–shell interface. As the nanoparticles fully oxidize to Fe3O4, the diffraction contrast evolves and then disappears completely, which is then confirmed by modeling and simulation of TEM images. This represents a new, simplified approach to tracking the oxidation or reduction mechanisms of nanoparticles using in-situ TEM experiments. read less NOT USED (low confidence) X. Zhao, Y. Feng, B. Zhang, H. Jin, and X. Wei, “Atomic insights into hydrogen peroxide decomposition on the surface of pure and pre-treated silver: A reactive molecular dynamics simulation study,” Applied Surface Science. 2023. link Times cited: 0 NOT USED (low confidence) H. Guo, Y. Wang, L. Tan, Z. Lu, and L. Bai, “Corrosion behaviors of iron in a supercritical CO2 environment: a molecular dynamics study,” Journal of Materials Science. 2023. link Times cited: 0 NOT USED (low confidence) C. Yin, N. Li, Y.-zhong Wu, Y. Liang, C. Yang, and J. Wu, “Frictional shear-induced nanolamellar oxidation and transformation to oxide nanoparticles during pearlitic steel sliding,” Materials & Design. 2023. link Times cited: 1 NOT USED (low confidence) J. Chen, Z. Lin, T. Jin, B. Liu, and A. Nie, “Study on incompatible mechanism in chemical mechanical polishing of the novel graphite/diamond composite,” Applied Surface Science. 2023. link Times cited: 0 NOT USED (low confidence) G. C. Otakandza‐Kandjani, P. Brault, M. Mikikian, A. Michau, and K. Hassouni, “Molecular dynamics approach for the calculation of the surface loss probabilities of neutral species in argon–methane plasma,” Plasma Processes and Polymers. 2023. link Times cited: 0 Abstract: Molecular dynamics simulations are carried out for calculati… read moreAbstract: Molecular dynamics simulations are carried out for calculating the surface loss probabilities of neutral species from an argon–methane plasma. These probabilities are the sum of the sticking and surface recombination probabilities. This study considers both the formation of reactive and nonreactive volatile species for evaluating recombination probabilities. Results show that stable species are reflected when hydrocarbon film starts growing on the surface. CH3 is mainly lost by surface recombination leading to the formation of volatile products while very little contributes to film growth. C2H has surface loss probability in agreement with the literature. While C2H loss is usually attributed to sticking on the surface, our results show that its main loss process is due to surface recombination. read less NOT USED (low confidence) L. L. A. T, J. Olmos-Asar, M. Mariscal, and M. Avena, “Electronic-Level Insight into the Adsorption and Surface Diffusion Kinetics of a Simplified Glyphosate Model on a Goethite Surface.,” Langmuir : the ACS journal of surfaces and colloids. 2023. link Times cited: 0 Abstract: The diffusive processes that occur in minerals involve chemi… read moreAbstract: The diffusive processes that occur in minerals involve chemical and physical surface phenomena of great interest that allow for understanding the mobility of different anions of environmental importance. One of them is glyphosate, which is widely used as a pesticide. In this work, we performed Hubbard-corrected density functional theory (DFT + U) calculations to study the adsorption and surface diffusion of methylphosphonic acid (MPA), as a model of glyphosate, on the (010) plane of goethite (GOT), one of the most important Fe(III) minerals in soils and sediments. In particular, the MPA adsorption was studied at the GOT-water interface, finding a strong covalent character in the bond. We also corroborated the occurrence of double proton transfer (MPA to GOT and GOT to GOT). Finally, activation energy barriers were calculated to estimate the half-lives for molecular diffusion, showing that MPA moves almost 3000 times slower than water at the GOT surface. read less NOT USED (low confidence) M. Wang et al., “Atomistic Insights into the Deposition of Corrosion Products on the Surfaces of Steels and Passivation Films.,” Langmuir : the ACS journal of surfaces and colloids. 2023. link Times cited: 2 Abstract: The deposition of corrosion products on the surface of the s… read moreAbstract: The deposition of corrosion products on the surface of the steel is a key step for understanding the generation of corrosion products. To clarify the molecular mechanism for corrosion product deposition, the reactive molecular dynamics were utilized to study the deposition process of ferric hydroxide (Fe(OH)3) on iron and passivation film substrates. It is shown that the deposition phenomenon mainly occurs on the iron surface, while the surface of the passivation film cannot adsorb Fe(OH)3. Further analysis indicates that the interaction between hydroxyl groups in γ-FeOOH and Fe(OH)3 is very weak, which is unfavorable to the deposition of Fe(OH)3. Moreover, the degree of ordered water in the two systems is affected slightly by deposition but the oxygen in water corrodes Fe(OH)3, breaking its Fe-O bonds, which is more obvious in the Fe system due to its instability. This work has revealed the nanoscale deposition process of corrosion products on the passivation film in a solution environment by reproducing the bonding and breaking of atoms at the molecular level, which is a case in point to the conclusion of the protection of steel bars by passivation film. read less NOT USED (low confidence) N. Fominykh, V. Nikolskiy, and V. Stegailov, “Atomistic model of an oxide film in contact with a liquid metal coolant: Defects concentrations and chemical potentials of dissolved Fe–O,” Computational Materials Science. 2023. link Times cited: 5 NOT USED (low confidence) M. Shi, X. Jiang, Y. Hu, L. Ling, and X. Wang, “An improved meta-heuristic algorithm for developing high-quality ReaxFF force fields of Fe/Ni transition metals and alloys,” Computational Materials Science. 2023. link Times cited: 1 NOT USED (low confidence) S. Ahmadkhani et al., “Multiband flattening and linear Dirac band structure in graphene with impurities,” Physical Review B. 2023. link Times cited: 0 NOT USED (low confidence) Q. Cheng, A. Conejo, Y. Wang, J. Zhang, A.-yang Zheng, and Z.-jian Liu, “Adsorption properties of hydrogen with iron oxides (FeO, Fe2O3): A ReaxFF molecular dynamics study,” Computational Materials Science. 2023. link Times cited: 3 NOT USED (low confidence) E. A. Esfahani, F. S. Nogorani, and M. N. Esfahani, “Thermo-mechanical Analysis of Hydrogen Permeation in Lubricated Rubbing Contacts,” Tribology International. 2023. link Times cited: 0 NOT USED (low confidence) G. O. Kandjani, P. Brault, M. Mikikian, G. Tetard, A. Michau, and K. Hassouni, “Molecular dynamics simulations of reactive neutral chemistry in an argon‐methane plasma,” Plasma Processes and Polymers. 2022. link Times cited: 2 NOT USED (low confidence) L. C. Thijs et al., “On the surface chemisorption of oxidizing fine iron particles: Insights gained from molecular dynamics simulations,” Combustion and Flame. 2022. link Times cited: 4 NOT USED (low confidence) K. Palczynski, T. Kirschbaum, A. Bande, and J. Dzubiella, “Hydration Structure of Diamondoids from Reactive Force Fields,” The Journal of Physical Chemistry C. 2022. link Times cited: 1 Abstract: Diamondoids are promising materials for applications in cata… read moreAbstract: Diamondoids are promising materials for applications in catalysis and nanotechnology. Since many of their applications are in aqueous environments, to understand their function it is essential to know the structure and dynamics of the water molecules in their first hydration shells. In this study, we develop an improved reactive force field (ReaxFF) parameter set for atomistically resolved molecular dynamics simulations of hydrated diamondoids to characterize their interfacial water structure. We parameterize the force field and validate the water structure against geometry-optimized structures from density functional theory. We compare the results to water structures around diamondoids with all partial charges set to zero, and around charged smooth spheres, and find qualitatively similar water structuring in all cases. However, the response of the water molecules is most sensitive to the partial charges in the atomistically resolved diamondoids. From the systematic exclusion of atomistic detail we can draw generic conclusions about the nature of the hydrophobic effect at nanoparticle interfaces and link it to the interfacial water structure. The interactions between discrete partial charges on short length scales affect the hydration structures strongly but the hydrophobic effect seems to be stable against these short scale surface perturbations. Our methods and the workflow we present are transferable to other hydrocarbons and interfacial systems. read less NOT USED (low confidence) J. Zhou, Y. Yang, and Y. Yu, “ReaxFF molecular dynamics investigation on the oxidation mechanism of Fe surface in supercritical CO2 mixed with O2,” Journal of CO2 Utilization. 2022. link Times cited: 4 NOT USED (low confidence) M. Wang and X. You, “Pyrene adsorption on the surface of an iron oxide nanoparticle: A ReaxFF molecular dynamics study,” Proceedings of the Combustion Institute. 2022. link Times cited: 1 NOT USED (low confidence) M. Scavini et al., “Structure and Surface Relaxation of CeO2 Nanoparticles Unveiled by Combining Real and Reciprocal Space Total Scattering Analysis,” Nanomaterials. 2022. link Times cited: 0 Abstract: We present a combined real and reciprocal space structural a… read moreAbstract: We present a combined real and reciprocal space structural and microstructural characterization of CeO2 nanoparticles (NPs) exhibiting different crystallite sizes; ~3 nm CeO2 NPs were produced by an inverse micellae wet synthetic path and then annealed at different temperatures. X-ray total scattering data were analyzed by combining real-space-based Pair Distribution Function analysis and the reciprocal-space-based Debye Scattering Equation method with atomistic models. Subtle atomic-scale relaxations occur at the nanocrystal surface. The structural analysis was corroborated by ab initio DFT and force field calculations; micro-Raman and electron spin resonance added important insights to the NPs’ defective structure. The combination of the above techniques suggests a core-shell like structure of ultrasmall NPs. These exhibit an expanded outer shell having a defective fluorite structure, while the inner shell is similar to the bulk structure. The presence of partially reduced O2−δ species testifies to the high surface activity of the NPs. On increasing the annealing temperature, the particle dimensions increase, limiting disorder as a consequence of the progressive surface-to-volume ratio reduction. read less NOT USED (low confidence) D. Hou et al., “Molecular Insights into the Reaction Process of Alkali-Activated Metakaolin by Sodium Hydroxide.,” Langmuir : the ACS journal of surfaces and colloids. 2022. link Times cited: 2 Abstract: When metakaolin (MK) is alkalized with an alkaline activator… read moreAbstract: When metakaolin (MK) is alkalized with an alkaline activator, it depolymerizes under the action of the alkali. However, the process of MK alkalinization is still unrevealed. Here, we supplied a molecular insight into the process of MK alkalinization through reaction molecular dynamics (MD) simulation. The structure, dynamics, and process of MK alkalinization are systematically investigated. The results showed that the layered structure of MK was destroyed and the silicates in MK were dissolved by sodium hydroxide solution during the alkalinization reaction of MK. The aluminates in MK are not dissolved, indicating that aluminates are more stable than silicates. Moreover, the equilibrium structures of MK with H2O and MK with NaOH solution show that only when both sodium hydroxide and water are involved in the alkalinization reaction, the silicates in MK undergo depolymerization. Also, the observed final state of MK alkalinization can be recognized as the precursor of alkali-activated materials (AAMs). read less NOT USED (low confidence) Y. Yang, J. Zhou, and Y. Yu, “Understanding the oxidation mechanism of Fe (1 0 0) in supercritical CO2: A ReaxFF molecular dynamics simulation,” Journal of CO2 Utilization. 2022. link Times cited: 5 NOT USED (low confidence) Y. Wang and X. Zhou, “Molecular Dynamics Simulation of Fe-Based Metal Powder Oxidation during Laser Powder Bed Fusion,” Materials. 2022. link Times cited: 4 Abstract: Because the laser powder bed fusion process is generally com… read moreAbstract: Because the laser powder bed fusion process is generally completed in a confined space and in a very short time, it is difficult to study material oxidation during this process using traditional methods. To address this knowledge gap, in this work, we used molecular dynamics (MDs) based on a reaction force field (ReaxFF) to clarify the atomic-level interaction mechanism between metal atoms and oxygen molecules during laser powder bed fusion. The ReaxFF potential energy model has variable charges that can dynamically handle charge changes between atoms and the breaking and formation of chemical bonds that occur during oxidation reactions. We investigated the effects of laser power, scanning speed, region position, and oxygen concentration on powder oxidation. The results show that the laser power and scanning speed affected the oxidation degree by changing the energy input density, and the oxidation degree increased with the energy input density. Different forms of oxidation occurred near the melt channel due to the existence of a temperature gradient, and the degree of oxidation increased with the temperature. Atoms in the metal powder model underwent selective oxidation, which was related to the potential energy of their atomic position. A larger potential energy made it easier for iron atoms to overcome the energy barrier during the initial stage of oxidation, making them easier to oxidize. read less NOT USED (low confidence) S. Li et al., “Atomic-scale simulations of the deoxynivalenol degradation induced by reactive oxygen plasma species.,” Food research international. 2022. link Times cited: 2 NOT USED (low confidence) R. Katsukawa, L. V. Sang, E. Tomiyama, and H. Washizu, “High-Pressure Lubrication of Polyethylethylene by Molecular Dynamics Approach,” Tribology Letters. 2022. link Times cited: 1 NOT USED (low confidence) S. Li, X. Yao, X. Wang, S.-Q. Tian, and Y. Zhang, “Reactive molecular dynamics simulation on degradation of aflatoxin B1 by cold atmospheric plasmas,” Innovative Food Science & Emerging Technologies. 2022. link Times cited: 8 NOT USED (low confidence) Q. Chen et al., “Chemical-Reaction-Induced deformation of Body-Centered cubic iron in supercritical water leading to high risk of cleavage Fracture: A reactive Molecular dynamics study,” Computational Materials Science. 2022. link Times cited: 0 NOT USED (low confidence) X. Zhang, P. Zheng, Y. Ma, Y. Jiang, and H. Li, “Atomic-scale Understanding of Oxidation Mechanisms of Materials by Computational Approaches: A Review,” Materials & Design. 2022. link Times cited: 7 NOT USED (low confidence) L. Du, J. Chen, E. Hu, and F. Zeng, “A reactive molecular dynamics simulation study on corrosion behaviors of carbon steel in salt spray,” Computational Materials Science. 2022. link Times cited: 4 NOT USED (low confidence) Y. Han, Q. Gao, X. Guo, and T. Jiao, “Influence of external electric field on polymerization of Fe (III) flocculant in water: A reactive molecular dynamics and experiment study,” Journal of Molecular Liquids. 2022. link Times cited: 0 NOT USED (low confidence) H. Yu et al., “An investigation of tribochemical reaction kinetics from the perspective of tribo-oxidation,” Tribology International. 2022. link Times cited: 9 NOT USED (low confidence) D. Hou et al., “The Corrosion Deterioration of Reinforced Passivation Film: The Impact of Defects,” Applied Surface Science. 2022. link Times cited: 14 NOT USED (low confidence) V. Gomzi, I. M. Šapić, and A. Vidak, “ReaxFF Force Field Development and Application for Toluene Adsorption on MnMOx (M = Cu, Fe, Ni) Catalysts,” The Journal of Physical Chemistry. a. 2021. link Times cited: 0 Abstract: In numerous studies, the application of the molecular dynami… read moreAbstract: In numerous studies, the application of the molecular dynamics scheme based on the reactive force field (ReaxFF) method has been proven effective in modeling the catalytic behavior of metal–organic compounds. Recently, this method has been successfully applied for MxOy (M = Cu, Fe, Mn, Ni) transition-metal oxides. Yet, bimetallic metal oxides of the type MnMOx (M = Cu, Fe, Ni) were also present in the experimental system but could not be modeled since not all of the force field parameters were available at the time. To bridge this gap, the force field for modeling bimetallic metal oxides had to be developed. Here, we establish the needed force field parameter sets (namely, Cu/Mn/O, Fe/Mn/O, and Ni/Mn/O) and apply them to the problem of toluene adsorption on bimetallic oxide catalyst surfaces to verify their validity. Each training set consisted of at least 10 crystal structures containing at least Cu–Mn–O, Fe–Mn–O, or Ni–Mn–O atoms in contact obtained from the available structure databases. The parameter training has been done using the in-home-compiled version of the ReaxFF code. After training the force fields for geometry reproduction, the parameters were refined using the optimization by atom charges, comparing the ReaxFF values to those obtained for the respective structures using periodic crystal density functional theory (DFT) codes. The as-developed force fields were then applied to the process of toluene adsorption/degradation on MnMOx catalysts. Results obtained show agreement with previous experimental expectations, although some remarks are given since the initially presumed crystal structure of bimetallic oxide Mn1–xMxOy crystallites may still have an impact on theoretical predictions. The presented are, to the best of the authors’ knowledge, the first applications of the ReaxFF approach to the Mn–(Cu|Fe|Ni)–O–C–H interaction. read less NOT USED (low confidence) Y. Huang et al., “Atomic insight into iron corrosion exposed to supercritical water environment with an improved Fe-H2O reactive force field,” Applied Surface Science. 2021. link Times cited: 10 NOT USED (low confidence) Q. Ma, W. Wang, and G. Dong, “Achieving Macroscale Liquid Superlubricity Using Lubricant Mixtures of Glycerol and Propanediol,” Tribology Letters. 2021. link Times cited: 3 NOT USED (low confidence) Q. Chen et al., “Heterogeneous yielding mechanisms of body centered cubic iron for high resistance to chemical reaction-induced deterioration in supercritical water environments: A reactive molecular dynamics study,” Scripta Materialia. 2021. link Times cited: 3 NOT USED (low confidence) Y. Shin, Y. Gao, D. Shin, and A. Duin, “Impact of three-body interactions in a ReaxFF force field for Ni and Cr transition metals and their alloys on the prediction of thermal and mechanical properties,” Computational Materials Science. 2021. link Times cited: 8 NOT USED (low confidence) L. Cavalcante, L. Daemen, N. Goldman, and A. Moulé, “Davis Computational Spectroscopy Workflow - From Structure to Spectra,” Journal of chemical information and modeling. 2021. link Times cited: 3 Abstract: We describe an automated workflow that connects a series of … read moreAbstract: We describe an automated workflow that connects a series of atomic simulation tools to investigate the relationship between atomic structure, lattice dynamics, materials properties, and inelastic neutron scattering (INS) spectra. Starting from the atomic simulation environment (ASE) as an interface, we demonstrate the use of a selection of calculators, including density functional theory (DFT) and density functional tight binding (DFTB), to optimize the structures and calculate interatomic force constants. We present the use of our workflow to compute the phonon frequencies and eigenvectors, which are required to accurately simulate the INS spectra in crystalline solids like diamond and graphite as well as molecular solids like rubrene. We have also implemented a machine-learning force field based on Chebyshev polynomials called the Chebyshev interaction model for efficient simulation (ChIMES) to improve the accuracy of the DFTB simulations. We then explore the transferability of our DFTB/ChIMES models by comparing simulations derived from different training sets. We show that DFTB/ChIMES demonstrates ∼100× reduction in computational expense while retaining most of the accuracy of DFT as well as yielding high accuracy for different materials outside of our training sets. The DFTB/ChIMES method within the workflow expands the possibilities to use simulations to accurately predict materials properties of increasingly complex structures that would be unfeasible with ab initio methods. read less NOT USED (low confidence) B. Saha, A. Patra, A. Biswas, A. K. Mukherjee, and I. Paul, “Interaction of Grafted Dextrin with a Hematite Surface: Effect of Functional Groups and Molecular Weight,” ChemistrySelect. 2021. link Times cited: 2 NOT USED (low confidence) E. Ebenso et al., “Molecular modelling of compounds used for corrosion inhibition studies: a review.,” Physical chemistry chemical physics : PCCP. 2021. link Times cited: 41 Abstract: Molecular modelling of organic compounds using computational… read moreAbstract: Molecular modelling of organic compounds using computational software has emerged as a powerful approach for theoretical determination of the corrosion inhibition potential of organic compounds. Some of the common techniques involved in the theoretical studies of corrosion inhibition potential and mechanisms include density functional theory (DFT), molecular dynamics (MD) and Monte Carlo (MC) simulations, and artificial neural network (ANN) and quantitative structure-activity relationship (QSAR) modeling. Using computational modelling, the chemical reactivity and corrosion inhibition activities of organic compounds can be explained. The modelling can be regarded as a time-saving and eco-friendly approach for screening organic compounds for corrosion inhibition potential before their wet laboratory synthesis would be carried out. Another advantage of computational modelling is that molecular sites responsible for interactions with metallic surfaces (active sites or adsorption sites) and the orientation of organic compounds can be easily predicted. Using different theoretical descriptors/parameters, the inhibition effectiveness and nature of the metal-inhibitor interactions can also be predicted. The present review article is a collection of major advancements in the field of computational modelling for the design and testing of the corrosion inhibition effectiveness of organic corrosion inhibitors. read less NOT USED (low confidence) Q. Ma, P. Qi, and G. Dong, “An experimental and molecular dynamics study of the superlubricity enabled by hydration lubrication,” Applied Surface Science. 2021. link Times cited: 7 NOT USED (low confidence) X. Jiang, Y. Hu, L. Ling, and X. Wang, “The initial wet oxidation process on Fe-Cr alloy surface: Insights from ReaxFF molecular dynamic simulations,” Applied Surface Science. 2021. link Times cited: 15 NOT USED (low confidence) X. Guo, J. Huang, S. Yuan, R. Kang, and D. Guo, “Study using ReaxFF-MD on the CMP process of fused glass in pure H2O/aqueous H2O2,” Applied Surface Science. 2021. link Times cited: 18 NOT USED (low confidence) Q. Chen et al., “Heterogeneous Yielding Mechanisms of Body Center Cubic Iron for High Resistance to Chemical Reaction-Induced Deterioration in Supercritical Water Environments: A Reactive Molecular Dynamics Study,” Computational Materials Science eJournal. 2021. link Times cited: 0 Abstract: The atomic-scale yielding mechanisms of body center cubic (B… read moreAbstract: The atomic-scale yielding mechanisms of body center cubic (BCC) iron in supercritical water have been an elusive problem that requires understanding the roles of chemical reactions with supercritical water in the mechanical behavior of iron. This work shows the combined effect of the supercritical water and tensile direction on the yielding mechanism of BCC iron using reactive molecular dynamics simulations. Our simulation results show that tensile strain along the [110] direction of BCC iron may potentially exhibit much higher tensile strength and lower sensitivity to the environment compared with other directions. This is because yielding of iron along the [110] direction originates from the homogenous generation of HCP precursors inside the iron bulk rather than at the surface, which limits the effects of surficial chemical reactions with supercritical water on the yielding behavior. This work is expected to contribute to the theoretical design of high-strength alloys in supercritical water. read less NOT USED (low confidence) M. Gonçalves, A. M. G. Júnior, E. D. da Cunha, and T. C. Ramalho, “Investigating an efficient and accurate protocol for sampling structures from molecular dynamics simulations: a close look by different wavelet families,” Theoretical Chemistry Accounts. 2021. link Times cited: 2 NOT USED (low confidence) Y. Zhao and R. Mirzaeifar, “Investigating the flow induced corrosion of copper in chloride-containing solution at the atomistic scale,” Applied Surface Science. 2021. link Times cited: 13 NOT USED (low confidence) M. Laanaiya and A. Zaoui, “Preventing cement-based materials failure by embedding Fe2O3 nanoparticles,” Construction and Building Materials. 2020. link Times cited: 7 NOT USED (low confidence) B. Saha, A. Patra, A. K. Mukherjee, and I. Paul, “Interaction and thermal stability of carboxymethyl cellulose on α-Fe2O3(001) surface: ReaxFF molecular dynamics simulations study.,” Journal of molecular graphics & modelling. 2020. link Times cited: 11 NOT USED (low confidence) M. Duplančić, V. Gomzi, A. Pintar, S. Kurajica, and V. Tomašić, “Experimental and theoretical (ReaxFF) study of manganese-based catalysts for low-temperature toluene oxidation,” Ceramics International. 2020. link Times cited: 8 NOT USED (low confidence) N. Orekhov, G. Ostroumova, and V. Stegailov, “High temperature pure carbon nanoparticle formation: Validation of AIREBO and ReaxFF reactive molecular dynamics,” Carbon. 2020. link Times cited: 40 NOT USED (low confidence) P. Kolokathis, E. Pantatosaki, and G. Papadopoulos, “Modeling the Hydration-Induced Structural Transitions of the SAPO-34 Zeolite and Their Impact on the Water’s Sorbed Phase Equilibrium and Dynamics,” Journal of Physical Chemistry C. 2020. link Times cited: 4 Abstract: We identified computationally a number of hydration-induced … read moreAbstract: We identified computationally a number of hydration-induced structural phases of the SAPO-34 zeolite, possessing different energetic characteristics as revealed by density functional theory calcula... read less NOT USED (low confidence) T. D. Ta et al., “Reactive Molecular Dynamics Study of Hierarchical Tribochemical Lubricant Films at Elevated Temperatures.” 2020. link Times cited: 10 Abstract: We have developed a reactive force field (ReaxFF), which is … read moreAbstract: We have developed a reactive force field (ReaxFF), which is able to reproduce accurately the physical and chemical properties of a comprehensive Fe/Na/P/O system. This ReaxFF was trained systematic... read less NOT USED (low confidence) Z. Shi, Z. Jin, X. Guo, X. Shi, and J. Guo, “Interfacial friction properties in diamond polishing process and its molecular dynamic analysis,” Diamond and Related Materials. 2019. link Times cited: 11 NOT USED (low confidence) H. DorMohammadi, Q. Pang, P. Murkute, L. Árnadóttir, and O. Isgor, “Investigation of iron passivity in highly alkaline media using reactive-force field molecular dynamics,” Corrosion Science. 2019. link Times cited: 34 NOT USED (low confidence) M. Balonis, G. Sant, and O. B. Isgor, “Mitigating steel corrosion in reinforced concrete using functional coatings, corrosion inhibitors, and atomistic simulations,” Cement and Concrete Composites. 2019. link Times cited: 29 NOT USED (low confidence) L. Ai, Y. Zhou, and M. Chen, “Role of Dissolved Oxygen in Iron Oxidation in Supercritical Water: Insights from Reactive Dynamics Simulations,” The Journal of Physical Chemistry C. 2019. link Times cited: 13 Abstract: Oxygenated treatment is considered to be an effective chemic… read moreAbstract: Oxygenated treatment is considered to be an effective chemical water treatment method and is widely used in supercritical power plants. Previous isotope tracer experiments reported that dissolved o... read less NOT USED (low confidence) H. Wu, A. Khan, B. A. Johnson, K. Sasikumar, Y. Chung, and Q. Wang, “Formation and Nature of Carbon-Containing Tribofilms.,” ACS applied materials & interfaces. 2019. link Times cited: 52 Abstract: Minimizing friction and wear at a rubbing interface continue… read moreAbstract: Minimizing friction and wear at a rubbing interface continues to be a challenge and has resulted in the recent surge toward the use of coatings such as diamond-like carbon (DLC) on machine components. The problem with the coating approach is the limitation of coating wear life. Here, we report a lubrication approach in which lubricious, wear-protective carbon-containing tribofilms can be self-generated and replenishable, without any surface pretreatment. Such carbon-containing films were formed under modest sliding conditions in a lubricant consisting of cyclopropanecarboxylic acid as an additive dissolved in polyalphaolefin base oil. These tribofilms show the same Raman D and G signatures that have been interpreted to be due to the presence of graphite- or DLC films. Our experimental measurements and reactive molecular dynamics simulations demonstrate that these tribofilms are in fact high-molecular weight hydrocarbons acting as a solid lubricant. read less NOT USED (low confidence) G. Ostroumova, N. Orekhov, and V. Stegailov, “Reactive molecular-dynamics study of onion-like carbon nanoparticle formation,” Diamond and Related Materials. 2019. link Times cited: 21 NOT USED (low confidence) J. Byggmästar, M. J. Nagel, K. Albe, K. Henriksson, and K. Nordlund, “Analytical interatomic bond-order potential for simulations of oxygen defects in iron,” Journal of Physics: Condensed Matter. 2019. link Times cited: 11 Abstract: We present an analytical bond-order potential for the Fe–O s… read moreAbstract: We present an analytical bond-order potential for the Fe–O system, capable of reproducing the basic properties of wüstite as well as the energetics of oxygen impurities in -iron. The potential predicts binding energies of various small oxygen-vacancy clusters in -iron in good agreement with density functional theory results, and is therefore suitable for simulations of oxygen-based defects in iron. We apply the potential in simulations of the stability and structure of Fe/FeO interfaces and FeO precipitates in iron, and observe that the shape of FeO precipitates can change due to formation of well-defined Fe/FeO interfaces. The interface with crystalline Fe also ensures that the precipitates never become fully amorphous, no matter how small they are. read less NOT USED (low confidence) S. Chen, J. Bie, W. Fa, Y. Zha, Y. Gao, and X. Zeng, “Iron Clusters Embedded in Graphene Nanocavities: Heat-Induced Structural Evolution and Catalytic C–C Bond Breaking,” ACS Applied Nano Materials. 2019. link Times cited: 4 Abstract: Metal nanoclusters can be anchored at defective sites of gra… read moreAbstract: Metal nanoclusters can be anchored at defective sites of graphene sheets to strengthen their thermal stability for potential device applications. A previous transmission electron microscopy (TEM) experimental study on the morphology change of an ultrafine iron cluster embedded in a graphene nanocavity suggests that the underlying reaction mechanism is likely due to solid–solid transformation [ Sci. Rep. 2012, 2, 995]. The morphology change of the Fe cluster may also assist the enlargement of the graphene nanocavity. This TEM experiment reminds us that if the anchoring Fe nanocluster within the graphene nanocavity can efficiently catalyze graphene etching at a certain operation temperature, the device application of graphene–metal nanocluster composites would be largely limited. Herein, we have performed ab initio molecular dynamics (AIMD) simulations of a triangular hexagonal close-packed (HCP) Fe53 cluster in contact with either the edge of the graphene nanocavity or graphene nanoribbon to investigate it... read less NOT USED (low confidence) A. Udupa, K. Viswanathan, M. Saei, J. Mann, and S. Chandrasekar, “Material-Independent Mechanochemical Effect in the Deformation of Highly-Strain-Hardening Metals,” Physical Review Applied. 2018. link Times cited: 19 Abstract: ``Gummy'' metals that are both soft and highly str… read moreAbstract: ``Gummy'' metals that are both soft and highly strain-hardening, like aluminum, iron, nickel, and stainless steels, are quite difficult to cut, owing to very large deformation forces and poor surface quality. The authors show how this difficulty, a consequence of unsteady plastic flow, can be overcome using a mechanochemical effect: changes in deformation promoted by a suitable coating. From glues to inks, applying any of a host of household media to the metal's surface induces a change in flow mode via a local ductile-to-brittle transition, which strongly enhances cutting. These results have wide-ranging implications for industrial machining and forming processes. read less NOT USED (low confidence) A. P. Balan et al., “Exfoliation of a non-van der Waals material from iron ore hematite,” Nature Nanotechnology. 2018. link Times cited: 243 NOT USED (low confidence) X. He, Q. Bai, and R. Shen, “Atomistic perspective of how graphene protects metal substrate from surface damage in rough contacts,” Carbon. 2018. link Times cited: 40 NOT USED (low confidence) G. Gharehbagh and M. Ali, “Multi-scale modeling and simulation of rolling contact fatigue,” International Journal of Fatigue. 2018. link Times cited: 22 NOT USED (low confidence) C. E. López-Plascencia, M. Martínez-Negrete-Vera, and R. Garibay-Alonso, “Reactive force field study of the molecular structure of water under thermal and electric effects: Water splitting phenomenon,” International Journal of Hydrogen Energy. 2017. link Times cited: 13 NOT USED (low confidence) Q. Yi, J. Xu, Y. Liu, D. Zhai, K. Zhou, and D. Pan, “Molecular dynamics study on core-shell structure stability of aluminum encapsulated by nano-carbon materials,” Chemical Physics Letters. 2017. link Times cited: 7 NOT USED (low confidence) L. Koziol, L. Fried, and N. Goldman, “Using Force Matching To Determine Reactive Force Fields for Water under Extreme Thermodynamic Conditions.,” Journal of chemical theory and computation. 2017. link Times cited: 24 Abstract: We present a method for the creation of classical force fiel… read moreAbstract: We present a method for the creation of classical force fields for water under dissociative thermodynamic conditions by force matching to molecular dynamics trajectories from Kohn-Sham density functional theory (DFT). We apply our method to liquid water under dissociative conditions, where molecular lifetimes are less than 1 ps, and superionic water, where hydrogen ions diffuse at liquid-like rates through an oxygen lattice. We find that, in general, our new models are capable of accurately reproducing the structural and dynamic properties computed from DFT, as well as the molecular concentrations and lifetimes. Overall, our force-matching approach presents a relatively simple way to create classical reactive force fields for a single thermodynamic state point that largely retains the accuracy of DFT while having the potential to access experimental time and length scales. read less NOT USED (low confidence) M. Molinari, A. Brukhno, S. C. Parker, and D. Spagnoli, “Force Field Application and Development.” 2016. link Times cited: 1 NOT USED (low confidence) J. Pottel and N. Moitessier, “Efficient Transition State Modeling Using Molecular Mechanics Force Fields for the Everyday Chemist.” 2016. link Times cited: 0 NOT USED (low confidence) Y. Han, D. D. Jiang, J. Zhang, W. Li, Z. Gan, and J. Gu, “Development, applications and challenges of ReaxFF reactive force field in molecular simulations,” Frontiers of Chemical Science and Engineering. 2016. link Times cited: 87 NOT USED (low confidence) Z. Bai, L. Zhang, and L. Liu, “Bombarding Graphene with Oxygen Ions: Combining Effects of Incident Angle and Ion Energy To Control Defect Generation,” Journal of Physical Chemistry C. 2015. link Times cited: 50 Abstract: Ion bombardment is a key physical process in the ion implant… read moreAbstract: Ion bombardment is a key physical process in the ion implantation and irradiation of graphene, with important implications for tuning graphene’s electronic properties and for understanding the material’s behavior in irradiative environment. Using molecular dynamics with a reactive force field, this work systematically investigates the influence of the incident angle on the generation of defects and vacancies during the bombardment process. It is found that larger incident angles (between the incident line and the surface of graphene) ranging from 70° to 90° are desired for substitution and single vacancy, whereas smaller incident angles ranging from 30° to 50° are favored for forming double vacancies, multiple vacancies, and in-plane disorder. Oxygen ions with the incident angle of 70° produce the highest probability of ion substitution, and the ions at 40–60 eV and 70° yield the highest quality of doping with minimum other defects. These results demonstrate that bombarding graphene along oblique directio... read less NOT USED (low confidence) M. Gonçalves, E. Cunha, F. Peixoto, and T. C. Ramalho, “Probing thermal and solvent effects on hyperfine interactions and spin relaxation rate of δ-FeOOH(1 0 0) and [MnH3buea(OH)]2−: Toward new MRI probes,” Computational and Theoretical Chemistry. 2015. link Times cited: 16 NOT USED (low confidence) J. D. Lile and S.-qin Zhou, “Theoretical modeling of the PEMFC catalyst layer: A review of atomistic methods,” Electrochimica Acta. 2015. link Times cited: 11 NOT USED (low confidence) Z. Qin and M. Buehler, “Nonlinear Viscous Water at Nanoporous Two-Dimensional Interfaces Resists High-Speed Flow through Cooperativity.,” Nano letters. 2015. link Times cited: 41 Abstract: Recently emerging ultrathin two-dimensional carbon materials… read moreAbstract: Recently emerging ultrathin two-dimensional carbon materials provide potentially game-changing membranes for water filtration. Here we discover a changed water behavior at the nanoscale that is significantly distinct from its bulk state as water flows through two-dimensional carbon allotropes. We find that water exhibits a very high viscosity due to the cooperativity of water molecules that enhances the nonbonded H-bond interactions with the dense lattice of carbon structures, which renders flow significantly more viscous, with a resistance that is inversely proportional to the sixth power of the characteristic length of the nanopores. This is in contrast to a constant value as assumed in conventional knowledge. Our findings reveal how water molecules behave drastically different from their bulk state under extreme nanoconfinement conditions. These insights enable us to incorporate the size analysis of particles in variant untreated water into membrane design and propose the design of more efficient devices with higher filtration throughput and greater mechanical resilience. read less NOT USED (low confidence) S. Zhou, F. Pei, and J. D. Lile, “Theoretical Modeling of Polymer Electrolyte Membranes.” 2015. link Times cited: 0 NOT USED (low confidence) C. Zou, Y. Shin, A. V. van Duin, H. Fang, and Z.-kui Liu, “Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel, using the ReaxFF reactive force field,” Acta Materialia. 2015. link Times cited: 76 NOT USED (low confidence) S. Huygh, A. Bogaerts, A. Duin, and E. Neyts, “Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide,” Computational Materials Science. 2014. link Times cited: 34 NOT USED (low confidence) M. He, H. Fu, B.-F. Su, H. Yang, J. Tang, and C. Hu, “Theoretical insight into the coordination of cyclic β-D-glucose to [Al(OH)(aq)](2+) and [Al(OH)2(aq)](1+) ions.,” The journal of physical chemistry. B. 2014. link Times cited: 19 Abstract: The coordination of cyclic β-D-glucose (CDG) to both [Al(OH)… read moreAbstract: The coordination of cyclic β-D-glucose (CDG) to both [Al(OH)(aq)](2+) and [Al(OH)2(aq)](1+) ions has been theoretically investigated, using quantum chemical calculations at the PBE0/6-311++G(d,p), aug-cc-pvtz level under polarizable continuum model IEF-PCM, and molecular dynamics simulations. [Al(OH)(aq)](2+) ion prefers to form both six- and five-coordination complexes, and [Al(OH)2(aq)](+) ion to form four-coordination complex. The two kinds of oxygen atoms (on hydroxyl and ring) of CDG can coordinate to both [Al(OH)(aq)](2+) and [Al(OH)2(aq)](+) ions through single-O-ligand and double-O-ligand coordination, wherein there exists some negative charge transfer from the lone pair electron on 2p orbital of the coordinated oxygen atom to the empty 3s orbital of aluminum atom. The charge transfer from both the polarization and H-bond effects stabilizes the coordinated complex. When the CDG coordinates to both [Al(OH)(H2O)4](2+) and [Al(OH)2(H2O)2](1+) ions, the exchange of water with CDG would take place. The six-coordination complex [(ηO4,O6(2)-CDG)Al(OH)(H2O)3](2+) and the five-coordination complex [(ηO4,O6(2)-CDG)Al(OH)2(H2O)](1+) are predicted to be the thermodynamically most preferable, in which the polarization effect plays a crucial role. The molecular dynamics simulations testify the exchange of water with CDG, and then support a five-coordination complex [(ηO4,O6(2)-CDG)Al(OH)2(H2O)](1+) as the predominant form of the CDG coordination to [Al(OH)2(aq)](1+) ion. read less NOT USED (low confidence) J. Larrucea, S. Lid, and L. Ciacchi, “Parametrization of a classical force field for iron oxyhydroxide/water interfaces based on Density Functional Theory calculations,” Computational Materials Science. 2014. link Times cited: 12 NOT USED (low confidence) X. Liu, J. Cheng, M. Sprik, X. Lu, and R. Wang, “Understanding surface acidity of gibbsite with first principles molecular dynamics simulations,” Geochimica et Cosmochimica Acta. 2013. link Times cited: 53 NOT USED (low confidence) T. Yamada, D. K. Phelps, and A. Duin, “First principle and ReaxFF molecular dynamics investigations of formaldehyde dissociation on Fe(100) surface,” Journal of Computational Chemistry. 2013. link Times cited: 11 Abstract: Detailed formaldehyde adsorption and dissociation reactions … read moreAbstract: Detailed formaldehyde adsorption and dissociation reactions on Fe(100) surface were studied using first principle calculations and molecular dynamics (MD) simulations, and results were compared with available experimental data. The study includes formaldehyde, formyl radical (HCO), and CO adsorption and dissociation energy calculations on the surface, adsorbate vibrational frequency calculations, density of states analysis of clean and adsorbed surfaces, complete potential energy diagram construction from formaldehyde to atomic carbon (C), hydrogen (H), and oxygen (O), simulation of formaldehyde adsorption and dissociation reaction on the surface using reactive force field, ReaxFF MD, and reaction rate calculations of adsorbates using transition state theory (TST). Formaldehyde and HCO were adsorbed most strongly at the hollow (fourfold) site. Adsorption energies ranged from −22.9 to −33.9 kcal/mol for formaldehyde, and from −44.3 to −66.3 kcal/mol for HCO, depending on adsorption sites and molecular direction. The dissociation energies were investigated for the dissociation paths: formaldehyde → HCO + H, HCO → H + CO, and CO → C + O, and the calculated energies were 11.0, 4.1, and 26.3 kcal/mol, respectively. ReaxFF MD simulation results were compared with experimental surface analysis using high resolution electron energy loss spectrometry (HREELS) and TST based reaction rates. ReaxFF simulation showed less reactivity than HREELS observation at 310 and 523 K. ReaxFF simulation showed more reactivity than the TST based rate for formaldehyde dissociation and less reactivity than TST based rate for HCO dissociation at 523 K. TST‐based rates are consistent with HREELS observation. © 2013 Wiley Periodicals, Inc. read less NOT USED (low confidence) S. Monti et al., “Exploring the conformational and reactive dynamics of biomolecules in solution using an extended version of the glycine reactive force field.,” Physical chemistry chemical physics : PCCP. 2013. link Times cited: 102 Abstract: In order to describe possible reaction mechanisms involving … read moreAbstract: In order to describe possible reaction mechanisms involving amino acids, and the evolution of the protonation state of amino acid side chains in solution, a reactive force field (ReaxFF-based description) for peptide and protein simulations has been developed as an expansion of the previously reported glycine parameters. This expansion consists of adding to the training set more than five hundred molecular systems, including all the amino acids and some short peptide structures, which have been investigated by means of quantum mechanical calculations. The performance of this ReaxFF protein force field on a relatively short time scale (500 ps) is validated by comparison with classical non-reactive simulations and experimental data of well characterized test cases, comprising capped amino acids, peptides, and small proteins, and reaction mechanisms connected to the pharmaceutical sector. A good agreement of ReaxFF predicted conformations and kinetics with reference data is obtained. read less NOT USED (low confidence) V. Carravetta, S. Monti, C. Li, and H. Ågren, “Theoretical simulations of structure and X-ray photoelectron spectra of glycine and diglycine adsorbed on Cu(110).,” Langmuir : the ACS journal of surfaces and colloids. 2013. link Times cited: 10 Abstract: The study of adsorption of glycine and glycylglycine (or dig… read moreAbstract: The study of adsorption of glycine and glycylglycine (or diglycine) on a copper surface is an important step for the comprehension of mechanisms that determine the stability of biological functionalizers on metal substrates. These two molecules can be considered as prototypes and essential models to investigate, theoretically and experimentally, the adaptability of flexible short peptide chains to a definite interface. In this work, we have improved and updated earlier molecular dynamics simulations by including reactivity of the various species and the comparison of ab initio calculated C, N, and O core photoelectron chemical shifts with the ones found in previous studies. New diglycine-copper bonding is predicted, and the results of the chemical shift analysis are, in all cases, fully compatible with structural information obtained through experimental measurements. Moreover, we have found that the process of proton transfer, which is fundamental in the dynamics of amino acids and peptides, occurs mainly by intermolecular interaction between the first and second layer of the adsorbate. read less NOT USED (low confidence) I. Jacobs et al., “Conformational studies of ligand-template assemblies and the consequences for encapsulation of rhodium complexes and hydroformylation catalysis,” Catalysis Science & Technology. 2013. link Times cited: 12 Abstract: The second coordination sphere around a transition metal cat… read moreAbstract: The second coordination sphere around a transition metal catalyst can contribute to the activity and selectivity that it displays. In this paper we present encapsulated catalysts using a template-ligand assembly strategy based on Zn(II)salphen building blocks, and show that these have significantly different properties in catalysis than previously reported Zn(II)porphyrin-based analogues. The conformational properties of tris-Zn(II)salphen-based capsular catalysts were examined by a combination of solid state and solution phase analytical methods, as well as computational techniques. We found that as a result of the ability of the salphen-based capsules to adopt different conformations compared to porphyrin-based capsules, less stringent constraints are enforced to the catalytic centre, resulting in different catalyst selectivities displayed by the rhodium complexes enclosed. read less NOT USED (low confidence) S.-Y. Kim, N. Kumar, P. Persson, J. Sofo, A. V. van Duin, and J. Kubicki, “Development of a ReaxFF reactive force field for titanium dioxide/water systems.,” Langmuir : the ACS journal of surfaces and colloids. 2013. link Times cited: 88 Abstract: A new ReaxFF reactive force field has been developed to desc… read moreAbstract: A new ReaxFF reactive force field has been developed to describe reactions in the Ti-O-H system. The ReaxFF force field parameters have been fitted to a quantum mechanical (QM) training set containing structures and energies related to bond dissociation energies, angle and dihedral distortions, and reactions between water and titanium dioxide, as well as experimental crystal structures, heats of formation, and bulk modulus data. Model configurations for the training set were based on DFT calculations on molecular clusters and periodic systems (both bulk crystals and surfaces). ReaxFF reproduces accurately the QM training set for structures and energetics of small clusters. ReaxFF also describes the relative energetics for rutile, brookite, and anatase. The results of ReaxFF match reasonably well with those of QM for water binding energies, surface energies, and H2O dissociation energy barriers. To validate this ReaxFF description, we have compared its performance against DFT/MD simulations for 1 and 3 monolayers of water interacting with a rutile (110) surface. We found agreement within a 10% error between the DFT/MD and ReaxFF water dissociation levels for both coverages. read less NOT USED (low confidence) B. Jeon, Q. V. Overmeere, A. V. van Duin, and S. Ramanathan, “Nanoscale oxidation and complex oxide growth on single crystal iron surfaces and external electric field effects.,” Physical chemistry chemical physics : PCCP. 2013. link Times cited: 35 Abstract: Oxidation of iron surfaces and oxide growth mechanisms have … read moreAbstract: Oxidation of iron surfaces and oxide growth mechanisms have been studied using reactive molecular dynamics. Oxide growth kinetics on Fe(100), (110), and (111) surface orientations has been investigated at various temperatures and/or an external electric field. The oxide growth kinetics decreases in the order of (110), (111), and (100) surfaces at 300 K over 1 ns timescale while higher temperature increases the oxidation rate. The oxidation rate shows a transition after an initial high rate, implying that the oxide formation mechanism evolves, with iron cation re-ordering. In early stages of surface oxide growth, oxygen transport through iron interstitial sites is dominant, yielding non-stoichiometric wüstite characteristics. The dominant oxygen inward transport decreases as the oxide thickens, evolving into more stoichiometric oxide phases such as wüstite or hematite. This also suggests that cation outward transport increases correspondingly. In addition to oxidation kinetics simulations, formed oxide layers have been relaxed in the range of 600-1500 K to investigate diffusion characteristics, fitting these results into an Arrhenius relation. The activation energy of oxygen diffusion in oxide layers formed on Fe(100), (110), and (111) surfaces was estimated to be 0.32, 0.26, and 0.28 eV, respectively. Comparison between our modeling results and literature data is then discussed. An external electric field (10 MV cm(-1)) facilitates initial oxidation kinetics by promoting oxygen transport through iron lattice interstitial sites, but reaches self-limiting thickness, showing that similar oxide formation stages are maintained when cation transport increases. The effect of the external electric field on iron oxide structure, composition, and oxide activation energy is found to be minimal, whereas cation outward migration is slightly promoted. read less NOT USED (low confidence) B. D. Jensen, A. Bandyopadhyay, K. Wise, and G. Odegard, “Parametric Study of ReaxFF Simulation Parameters for Molecular Dynamics Modeling of Reactive Carbon Gases.,” Journal of chemical theory and computation. 2012. link Times cited: 35 Abstract: The development of innovative carbon-based materials can be … read moreAbstract: The development of innovative carbon-based materials can be greatly facilitated by molecular modeling techniques. Although the Reax Force Field (ReaxFF) can be used to simulate the chemical behavior of carbon-based systems, the simulation settings required for accurate predictions have not been fully explored. Using the ReaxFF, molecular dynamics (MD) simulations are used to simulate the chemical behavior of pure carbon and hydrocarbon reactive gases that are involved in the formation of carbon structures such as graphite, buckyballs, amorphous carbon, and carbon nanotubes. It is determined that the maximum simulation time step that can be used in MD simulations with the ReaxFF is dependent on the simulated temperature and selected parameter set, as are the predicted reaction rates. It is also determined that different carbon-based reactive gases react at different rates, and that the predicted equilibrium structures are generally the same for the different ReaxFF parameter sets, except in the case of the predicted formation of large graphitic structures with the Chenoweth parameter set under specific conditions. read less NOT USED (low confidence) Y. Shin et al., “Variable charge many-body interatomic potentials,” MRS Bulletin. 2012. link Times cited: 56 Abstract: Recent developments in reactive potentials for the simulatio… read moreAbstract: Recent developments in reactive potentials for the simulation of complex bonding and complex chemistry are reviewed. In particular, the reactive force field and charged optimized many-body methods are two paradigms that enable atoms to autonomously determine their charge state and the nature of their local bonding environments. The capabilities of these methods are illustrated by examples involving ionic-covalent systems, a metal-covalent system, a high- k dielectric gate stack, and the interaction of water with an oxide. Prospects for future development and applications are also discussed. read less NOT USED (low confidence) M. Pitman and A. V. van Duin, “Dynamics of confined reactive water in smectite clay-zeolite composites.,” Journal of the American Chemical Society. 2012. link Times cited: 109 Abstract: The dynamics of water confined to mesoporous regions in mine… read moreAbstract: The dynamics of water confined to mesoporous regions in minerals such as swelling clays and zeolites is fundamental to a wide range of resource management issues impacting many processes on a global scale, including radioactive waste containment, desalination, and enhanced oil recovery. Large-scale atomic models of freely diffusing multilayer smectite particles at low hydration confined in a silicalite cage are used to investigate water dynamics in the composite environment with the ReaxFF reactive force field over a temperature range of 300-647 K. The reactive capability of the force field enabled a range of relevant surface chemistry to emerge, including acid/base equilibria in the interlayer calcium hydrates and silanol formation on the edges of the clay and inner surface of the zeolite housing. After annealing, the resulting clay models exhibit both mono- and bilayer hydration structures. Clay surface hydration redistributed markedly and yielded to silicalite water loading. We find that the absolute rates and temperature dependence of water dynamics compare well to neutron scattering data and pulse field gradient measures from relevant samples of Ca-montmorillonite and silicalite, respectively. Within an atomistic, reactive context, our results distinguish water dynamics in the interlayer Ca(OH)(2)·nH(2)O environment from water flowing over the clay surface, and from water diffusing within silicalite. We find that the diffusion of water when complexed to Ca hydrates is considerably slower than freely diffusing water over the clay surface, and the reduced mobility is well described by a difference in the Arrhenius pre-exponential factor rather than a change in activation energy. read less NOT USED (low confidence) T. Pan and A. Duin, “Passivation of steel surface: An atomistic modeling approach aided with X-ray analyses,” Materials Letters. 2011. link Times cited: 28 NOT USED (low confidence) T. Pan and Y. Lu, “Quantum-Chemistry Based Studying of Rebar Passivation in Alkaline Concrete Environment,” International Journal of Electrochemical Science. 2011. link Times cited: 10 NOT USED (low confidence) T. Pan, “Quantum chemistry-based study of iron oxidation at the iron–water interface: An X-ray analysis aided study,” Chemical Physics Letters. 2011. link Times cited: 24 NOT USED (low confidence) I. Vatne, E. Østby, C. Thaulow, and D. Farkas, “Quasicontinuum simulation of crack propagation in bcc-Fe,” Materials Science and Engineering A-structural Materials Properties Microstructure and Processing. 2011. link Times cited: 43 NOT USED (low confidence) A. Riefer, M. Hackert-Oschätzchen, P. Plänitz, and G. Meichsner, “Derivation of parameter sets for the ReaxFF+ method for modeling an electrochemical machining process,” Procedia CIRP. 2023. link Times cited: 0 NOT USED (low confidence) G. Aral and M. M. Islam, “Atomic-scale investigation of the effect of surface carbon coatings on the oxidation and mechanical properties of iron nanowires,” New Journal of Chemistry. 2021. link Times cited: 0 Abstract: The understanding of the complex atomistic-scale mechanisms … read moreAbstract: The understanding of the complex atomistic-scale mechanisms of the oxidation process of carbon (C) coated iron nanowires (Fe NW) and also the resulting modulation of mechanical properties is a highly challenging task. read less NOT USED (low confidence) K. Gao, Q. Chang, B. Wang, R. Gao, and J. He, “Preparation of Fe3O4@C composite nanoparticles with core-shell structure in subcritical water condition,” Diamond and Related Materials. 2020. link Times cited: 8 NOT USED (low confidence) X. Liu, “Defect-Induced Discontinuous Effects in Graphene Nanoribbon Under Torsion Loading,” Springer Theses. 2019. link Times cited: 0 NOT USED (low confidence) S. Winczewski, M. Y. Shaheen, and J. Rybicki, “Interatomic potential suitable for the modeling of penta-graphene: Molecular statics/molecular dynamics studies,” Carbon. 2018. link Times cited: 34 NOT USED (low confidence) G. Galiullina, N. Orekhov, and V. Stegailov, “Nanostructures nucleation in carbon–metal gaseous phase: A molecular dynamics study,” Journal of Physics: Conference Series. 2018. link Times cited: 3 Abstract: We perform nonequilibrium molecular dynamics simulation of c… read moreAbstract: We perform nonequilibrium molecular dynamics simulation of carbon nanoclusters nucleation and early stages of growth from the gaseous phase. We analyze the catalytic effect of iron atoms on the nucleation kinetics and structure of the resultant nanoparticles. Reactive Force Field (ReaxFF) is used in the simulations for the description of bond formation and dissociation during the nucleation process at the nanoscale. The catalytic effect of iron reveals itself even on nanosecond simulation times: iron atoms accelerate the process of clustering but result in less graphitized carbon structures. read less NOT USED (high confidence) M. Trochet, F. Berthier, and P. Pernot, “Sensitivity analysis and uncertainty propagation for SMA-TB potentials,” Computational Materials Science. 2022. link Times cited: 1 NOT USED (high confidence) B. Samanta et al., “Challenges of modeling nanostructured materials for photocatalytic water splitting.,” Chemical Society reviews. 2022. link Times cited: 22 Abstract: Understanding the water splitting mechanism in photocatalysi… read moreAbstract: Understanding the water splitting mechanism in photocatalysis is a rewarding goal as it will allow producing clean fuel for a sustainable life in the future. However, identifying the photocatalytic mechanisms by modeling photoactive nanoparticles requires sophisticated computational techniques based on multiscale modeling. In this review, we will survey the strengths and drawbacks of currently available theoretical methods at different length and accuracy scales. Understanding the surface-active site through Density Functional Theory (DFT) using new, more accurate exchange-correlation functionals plays a key role for surface engineering. Larger scale dynamics of the catalyst/electrolyte interface can be treated with Molecular Dynamics albeit there is a need for more generalizations of force fields. Monte Carlo and Continuum Modeling techniques are so far not the prominent path for modeling water splitting but interest is growing due to the lower computational cost and the feasibility to compare the modeling outcome directly to experimental data. The future challenges in modeling complex nano-photocatalysts involve combining different methods in a hierarchical way so that resources are spent wisely at each length scale, as well as accounting for excited states chemistry that is important for photocatalysis, a path that will bring devices closer to the theoretical limit of photocatalytic efficiency. read less NOT USED (high confidence) A. Włodarczyk, M. Uchroński, A. Podsiadły-Paszkowska, J. Irek, and B. Szyja, “Mixing ReaxFF parameters for transition metal oxides using force-matching method,” Journal of Molecular Modeling. 2021. link Times cited: 1 NOT USED (high confidence) C. A. Latorre, J. Remias, J. D. Moore, H. Spikes, D. Dini, and J. Ewen, “Mechanochemistry of phosphate esters confined between sliding iron surfaces,” Communications Chemistry. 2021. link Times cited: 11 NOT USED (high confidence) J. Hu, Z. Wilde, P. Peralta, C. Muhich, and J. Oswald, “Predicting Hugoniot equation of state in erythritol with ab initio and reactive molecular dynamics,” Journal of Applied Physics. 2021. link Times cited: 0 Abstract: Erythritol has been proposed as an inert surrogate for devel… read moreAbstract: Erythritol has been proposed as an inert surrogate for developing theoretical and computational models to study aging in energetic materials. In this work, we present a comparison of mechanical and shock properties of erythritol computed using the ReaxFF reactive force field and from ab initio calculations employing density functional theory (DFT). We screened eight different ReaxFF parameterizations, of which the CHO parameters developed for hydrocarbon oxidation provide the most accurate predictions of mechanical properties and the crystal structure of erythritol. Further validation of the applicability of this ReaxFF parameterization for modeling erythritol is demonstrated by comparing predictions of the elastic constants, crystal structure, vibrational density of states, and Hugoniot curves against DFT calculations. The ReaxFF predictions are in close agreement with the DFT simulations for the elastic constants and shock Hugoniot when the crystal is loaded along its c axis but show as much as 30% disagreement in the elastic constants in the a b plane and 12% difference in shock pressures when shocked along the a or b crystal axes. Last, we compare thermomechanical properties predicted from classical molecular dynamics with those calculated using the quasi-harmonic approximation and show that quantum mechanical effects produce large discrepancies in the computed values of heat capacity and thermal expansion coefficients compared with classical assumptions. Combining classical molecular dynamics predictions of mechanical behavior with phonon-based calculations of thermal behaviors, we show that predicted shock-induced temperatures for pressures up to 6.5 GPa do not exceed the pressure-dependent melting point of erythritol. read less NOT USED (high confidence) X. Wei, C. Xu, Z. Jia, and X. Wang, “Molecular dynamics simulation of thermal degradation of silicone grease using reactive force field,” Journal of Applied Polymer Science. 2020. link Times cited: 4 NOT USED (high confidence) B. Evangelisti, K. Fichthorn, and A. V. van Duin, “Development and initial applications of an e-ReaxFF description of Ag nanoclusters.,” The Journal of chemical physics. 2020. link Times cited: 9 Abstract: Metal nanocrystals are of considerable scientific interest b… read moreAbstract: Metal nanocrystals are of considerable scientific interest because of their uses in electronics, catalysis, and spectroscopy, but the mechanisms by which nanocrystals nucleate and grow to achieve selective shapes are poorly understood. Ab initio calculations and experiments have consistently shown that the lowest energy isomers for small silver nanoparticles exhibit two-dimensional (2D) configurations and that a transition into three-dimensional (3D) configurations occurs with the addition of only a few atoms. We parameterized an e-ReaxFF potential for Ag nanoclusters (N ≤ 20 atoms) that accurately reproduces the 2D-3D transition observed between the Ag5 and Ag7 clusters. This potential includes a four-body dihedral term that imposes an energetic penalty to 3D structures that is significant for small clusters but is overpowered by the bond energy from out-of-plane Ag-Ag bonds in larger 3D clusters. The potential was fit to data taken from density-functional theory and coupled-cluster calculations and compared to an embedded atom method potential to gauge its quality. We also demonstrate the potential of e-ReaxFF to model redox reactions in silver halides and plasmon motion using molecular dynamics simulations. This is the first case in which e-ReaxFF is used to describe metals. Furthermore, the inclusion of a bond-order dependent dihedral angle in this force field is a unique solution to modeling the 2D-3D transition seen in small metal nanoclusters. read less NOT USED (high confidence) Q. Gao, Y. Han, P. Liang, and J. Meng, “Influence of an external electric field on the deprotonation reactions of an Fe3+-solvated molecule: a reactive molecular dynamics study.,” Physical chemistry chemical physics : PCCP. 2020. link Times cited: 13 Abstract: The influence of an external electric field (EEF) on the dep… read moreAbstract: The influence of an external electric field (EEF) on the deprotonation reaction of Fe3+-solvated molecules was studied using reactive molecular dynamics (ReaxFF MD) simulations. It was examined in terms of changes in structural properties, kinetics, system energy, and reaction products under an EEF, and the results were further verified experimentally. The research results show that the presence of an EEF will affect the distribution of water molecules around Fe3+ and provide energy for the fracturing of O-H bonds. The increase in the state of reaction products represented by H+ also suggests that the EEF can promote the deprotonation reaction of Fe3+-solvated molecules. The viscosity of the system is significantly increased under an EEF. The experimental results for verification show that the pH of the FeCl3 solution is reduced under the action of an EEF, which means that the hydrolysis of Fe3+ has been promoted. The experimental results are consistent with the results of the MD simulations. read less NOT USED (high confidence) G. Barcaro and S. Monti, “Modeling generation and growth of iron oxide nanoparticles from representative precursors through ReaxFF molecular dynamics.,” Nanoscale. 2020. link Times cited: 4 Abstract: Detailed dynamical characterization of the mechanisms respon… read moreAbstract: Detailed dynamical characterization of the mechanisms responsible for the formation and growth of iron oxide nanoparticles remains a significant challenge not only for experimental techniques but also for theoretical methodologies due to the nanoparticle size, long simulation times, and complexity of the environments. In this work, we have designed a fast computational protocol based on atomistic reactive molecular dynamics, which is capable of simulating the whole synthetic and proliferation process of the nanoparticles (greater than 10 nm) in a homogeneous medium from organometallic precursors. We have defined appropriate growth accelerating strategies based on the observed reactions, which consisted of the formation of Fe-O-Fe bridges, linking separate precursors, and Fe˙ and FeO˙ radicals. This reduced drastically the computational time allowing the simulation of NPs made of thousands of atoms (full nanometric range). We have identified the most probable reaction environments and summarized them under two distinct conditions: reductive and oxidative. The first one leads to the formation of nanoparticles with FeO stoichiometry typical of wustite, whereas the second one stabilizes stoichiometries between Fe3O4 (magnetite), and Fe2O3 (maghemite). In the latter case, the obtained NPs adopted, from the very early stages of the growth process, a cubic crystalline structure, typical of the oxidized FeOx bulk phases. The excellent agreement of our results with the experimental data demonstrates that the proposed protocol can provide a powerful predictive tool to describe structural features developed by the metal oxide nanoparticles and establish clear structure-property relationships. read less NOT USED (high confidence) J. Ewen et al., “Substituent Effects on the Thermal Decomposition of Phosphate Esters on Ferrous Surfaces,” The Journal of Physical Chemistry C. 2019. link Times cited: 20 Abstract: Phosphate esters have a wide range of industrial application… read moreAbstract: Phosphate esters have a wide range of industrial applications, for example in tribology where they are used as vapour phase lubricants and antiwear additives. An atomic-level understanding of phosphate ester tribofilm formation mechanisms is required to improve their tribological performance. A process of particular interest is the thermal decomposition of phosphate esters on steel surfaces, since this initiates polyphosphate film formation. In this study, reactive force field (ReaxFF) molecular dynamics (MD) simulations are used to study the thermal decomposition of phosphate esters with different substituents on several ferrous surfaces. The ReaxFF parameterisation was validated for a representative system using density functional theory (DFT) calculations. During the MD simulations on Fe 3 O 4 (001) and α-Fe(110), chemisorption interactions between the phosphate esters and the surfaces occur even at room temperature, and the number of molecule-surface bonds increases as the temperature increases from 300 to 1000 K. Conversely, on hydroxylated, amorphous Fe 3 O 4 , most of the molecules are physisorbed and some desorption occurs at high temperature. Thermal decomposition rates were much higher on Fe 3 O 4 (001) and particularly α-Fe(110) compared to hydroxylated, amorphous Fe 3 O 4. This suggests that water passivates ferrous surfaces and inhibits phosphate ester chemisorption, decomposition, and ultimately polyphosphate film formation. For the alkyl phosphates, thermal decomposition proceeds mainly through CO and C-H cleavage on Fe 3 O 4 (001). Aryl phosphates show much higher thermal stability, and decomposition on Fe 3 O 4 (001) only occurs through P-O and C-H cleavage, which require very high temperature. The onset temperature for CO cleavage on Fe 3 O 4 (001) increases as: tertiary alkyl < secondary alkyl < primary linear alkyl ≈ primary branched alkyl < aryl. This order is consistent with experimental observations for the thermal stability of antiwear additives with similar substituents. The simulation results clarify a range of surface and substituent effects on the thermal decomposition of phosphate esters on steel that should be helpful for the design of new molecules with improved tribological performance. read less NOT USED (high confidence) G. Aral, “Oxide shell layer influences on size-dependent tensile and compressive mechanical properties of iron nanowires: A ReaxFF molecular dynamics study,” Journal of Applied Physics. 2019. link Times cited: 4 Abstract: The systematic understanding of an overall deformation mecha… read moreAbstract: The systematic understanding of an overall deformation mechanism of metallic iron (Fe) nanowires (NWs) with the pre-existing oxide shell layer (Fe/FexOy) under various mechanical loading conditions is of critical importance for their various applications. Herein, we perform molecular dynamics simulations using ReaxFF reactive interatomic potential to systematically investigate the effect of the pre-existing oxide shell layer on the underlying intrinsic mechanical deformation mechanism and related mechanical properties of metallic [001]-oriented Fe NWs under both uniaxial tension and compressive loading. Three different diameters of the NWs are investigated to elucidate the size effect. The Fe NWs with the preoxide shell layer possess unique and intriguing mechanical properties and deformation mechanisms. In particular, the oxide shell layer with the combined effect of the diameter and the applied uniaxial loading mode dictates the strength and the overall stress-strain behaviors of the NWs. Interestingly, the oxide-coated NWs clearly exhibit the diameter-dependent elastic deformation intrinsic mechanism and related properties as compared to the pristine counterparts. Specifically, the pre-existing oxide shell layer expedites the onset of tensile plasticity by drastically reducing the tensile yield stress and significantly decreasing the tensile elastic limit. Contrary to the tensile loading, the presence of the oxide shell layer reduces or increases the compressive yield stress of the pristine Fe NW with respect to its diameter. However, the pre-existing oxide shell layer leads to a significantly delayed onset of compressive plasticity, that is, a significant increase in the compressive elastic limit.The systematic understanding of an overall deformation mechanism of metallic iron (Fe) nanowires (NWs) with the pre-existing oxide shell layer (Fe/FexOy) under various mechanical loading conditions is of critical importance for their various applications. Herein, we perform molecular dynamics simulations using ReaxFF reactive interatomic potential to systematically investigate the effect of the pre-existing oxide shell layer on the underlying intrinsic mechanical deformation mechanism and related mechanical properties of metallic [001]-oriented Fe NWs under both uniaxial tension and compressive loading. Three different diameters of the NWs are investigated to elucidate the size effect. The Fe NWs with the preoxide shell layer possess unique and intriguing mechanical properties and deformation mechanisms. In particular, the oxide shell layer with the combined effect of the diameter and the applied uniaxial loading mode dictates the strength and the overall stress-strain behaviors of the NWs. Interestingly,... read less NOT USED (high confidence) Y. Elbaz, D. Furman, and M. C. Toroker, “Modeling Diffusion in Functional Materials: From Density Functional Theory to Artificial Intelligence,” Advanced Functional Materials. 2019. link Times cited: 26 Abstract: Diffusion describes the stochastic motion of particles and i… read moreAbstract: Diffusion describes the stochastic motion of particles and is often a key factor in determining the functionality of materials. Modeling diffusion of atoms can be very challenging for heterogeneous systems with high energy barriers. In this report, popular computational methodologies are covered to study diffusion mechanisms that are widely used in the community and both their strengths and weaknesses are presented. In static approaches, such as electronic structure theory, diffusion mechanisms are usually analyzed within the nudged elastic band (NEB) framework on the ground electronic surface usually obtained from a density functional theory (DFT) calculation. Another common approach to study diffusion mechanisms is based on molecular dynamics (MD) where the equations of motion are solved for every time step for all the atoms in the system. Unfortunately, both the static and dynamic approaches have inherent limitations that restrict the classes of diffusive systems that can be efficiently treated. Such limitations could be remedied by exploiting recent advances in artificial intelligence and machine learning techniques. Here, the most promising approaches in this emerging field for modeling diffusion are reported. It is believed that these knowledge‐intensive methods have a bright future ahead for the study of diffusion mechanisms in advanced functional materials. read less NOT USED (high confidence) S. M. Handrigan, L. Morrissey, and S. Nakhla, “Investigating various many-body force fields for their ability to predict reduction in elastic modulus due to vacancies using molecular dynamics simulations,” Molecular Simulation. 2019. link Times cited: 6 Abstract: ABSTRACT Molecular dynamics simulations are more frequently … read moreAbstract: ABSTRACT Molecular dynamics simulations are more frequently being utilised to predict macroscale mechanical properties as a result of atomistic defects. However, the interatomic force field can significantly affect the resulting mechanical properties. While several studies exist which demonstrate the ability of various force fields to predict mechanical properties, the investigation into which is most accurate for the investigation of vacancies is limited. To obtain meaningful predictions of mechanical properties, a clear understanding of force field parameterisation is required. As such, the current study evaluates various many-body force fields to demonstrate the reduction in mechanical properties of iron and iron–chromium due to the presence of vacancies while undergoing room temperature atomistic uniaxial tension. Reduction was normalised in each case with the zero-vacancy elastic modulus, removing the need to predict an accurate nominal elastic modulus. Comparisons were made to experimental data and an empirical model from literature. It was demonstrated that accurate fitting to vacancy formation and migration energy allowed for accurate predictions. In addition, bond-order based force fields showed enhanced predictions regardless of fitting procedure. Overall, these findings highlight the need to understand capabilities and limitations of available force fields, as well as the need for enhanced parameterisation of force fields. read less NOT USED (high confidence) J. M. Sousa et al., “Elastic properties of graphyne-based nanotubes,” Computational Materials Science. 2019. link Times cited: 30 NOT USED (high confidence) H. DorMohammadi, Q. Pang, P. Murkute, L. Árnadóttir, and O. Isgor, “Investigation of chloride-induced depassivation of iron in alkaline media by reactive force field molecular dynamics,” npj Materials Degradation. 2019. link Times cited: 38 NOT USED (high confidence) L. Morrissey, S. M. Handrigan, S. Subedi, and S. Nakhla, “Atomistic uniaxial tension tests: investigating various many-body potentials for their ability to produce accurate stress strain curves using molecular dynamics simulations,” Molecular Simulation. 2019. link Times cited: 13 Abstract: ABSTRACT Molecular dynamics simulations, which take place on… read moreAbstract: ABSTRACT Molecular dynamics simulations, which take place on the atomistic scale, are now being used to predict the influence of atomistic processes on macro-scale mechanical properties. However, there is a lack of clear understanding on which potential should be used when attempting to obtain these properties. Moreover, many MD studies that do test mechanical properties do not actually simulate the macro-scale laboratory tension tests used to obtain them. As such, the purpose of the current study was to evaluate the various types of potentials for their accuracy in predicting the mechanical properties of iron from an atomistic uniaxial tension test at room temperature. Results demonstrated that while EAM and MEAM potentials all under predicted the elastic modulus at room temperature, the Tersoff and ReaxFF potentials were significantly more accurate. Unlike EAM and MEAM, both the Tersoff and ReaxFF potentials are bond order based. Therefore, these results demonstrate the importance of considering bonding between atoms when modelling tensile tests. In addition, the ReaxFF potential also accurately predicted the Poisson's ratio, allowing for complete characterisation of the material's behaviour. Overall, these findings highlight the need to understand the capabilities and limitations of each potential before application to a problem outside of the initial intended use. read less NOT USED (high confidence) R. Sun, P. Liu, H. Qi, J. Liu, and T. Ding, “Molecular dynamic simulations of ether-coated aluminum nano-particles as a novel hydrogen source,” Journal of Nanoparticle Research. 2019. link Times cited: 15 NOT USED (high confidence) K. Lu et al., “Developing ReaxFF to Visit CO Adsorption and Dissociation on Iron Surfaces,” The Journal of Physical Chemistry C. 2018. link Times cited: 11 Abstract: We parameterize the ReaxFF potential, namely, RPOFeCO-2018, … read moreAbstract: We parameterize the ReaxFF potential, namely, RPOFeCO-2018, with substantial trainsets from first-principles calculations for modeling the chemical reactions in Fe/C/O systems using molecular dynamics simulations. We validate the new potential with the adsorption and dissociation of CO and C–C coupling, which has also considered the lateral interaction between adsorbed molecules. Using the new potential, we explored the structure–activity relationship between different iron surfaces and the adsorption or dissociation of CO. We find that the Fe(110) surface is inert for CO activation at the initial stage but keeps the high activity to CO dissociation in the long run compared with other surfaces including Fe(310) surface. Our results suggest the widely promising applications of the newly developed RPOFeCO-2018 reactive potential. read less NOT USED (high confidence) O. R. Gittus, G. von Rudorff, K. Rosso, and J. Blumberger, “Acidity Constants of the Hematite-Liquid Water Interface from Ab Initio Molecular Dynamics.,” The journal of physical chemistry letters. 2018. link Times cited: 18 Abstract: The interface between transition metal oxides (TMO) and liqu… read moreAbstract: The interface between transition metal oxides (TMO) and liquid water plays a crucial role in environmental chemistry, catalysis, and energy science. Yet, the mechanism and energetics of chemical transformations at solvated TMO surfaces is often unclear, largely because of the difficulty to characterize the active surface species experimentally. The hematite (α-Fe2O3)-liquid water interface is a case in point. Here we demonstrate that ab initio molecular dynamics is a viable tool for determining the protonation states of complex interfaces. The p Ka values of the oxygen-terminated (001) surface group of hematite, ≡OH, and half-layer terminated (012) surface groups, ≡2OH and ≡1OH2, are predicted to be (18.5 ± 0.3), (18.9 ± 0.6), and (10.3 ± 0.5) p Ka units, respectively. These are in good agreement with recent bond-valence theory based estimates, and suggest that the deprotonation of these surfaces require significantly more free energy input than previously thought. read less NOT USED (high confidence) G. Aral, M. M. Islam, Y. Wang, S. Ogata, and A. Duin, “Oxyhydroxide of metallic nanowires in a molecular H2O and H2O2 environment and their effects on mechanical properties.,” Physical chemistry chemical physics : PCCP. 2018. link Times cited: 14 Abstract: To avoid unexpected environmental mechanical failure, there … read moreAbstract: To avoid unexpected environmental mechanical failure, there is a strong need to fully understand the details of the oxidation process and intrinsic mechanical properties of reactive metallic iron (Fe) nanowires (NWs) under various aqueous reactive environmental conditions. Herein, we employed ReaxFF reactive molecular dynamics (MD) simulations to elucidate the oxidation of Fe NWs exposed to molecular water (H2O) and hydrogen peroxide (H2O2) environment, and the influence of the oxide shell layer on the tensile mechanical deformation properties of Fe NWs. Our structural analysis shows that oxidation of Fe NWs occurs with the formation of different iron oxide and hydroxide phases in the aqueous molecular H2O and H2O2 oxidizing environments. We observe that the resulting microstructure due to pre-oxide shell layer formation reduces the mechanical stress via increasing the initial defect sites in the vicinity of the oxide region to facilitate the onset of plastic deformation during tensile loading. Specifically, the oxide layer of Fe NWs formed in the H2O2 environment has a relatively significant effect on the deterioration of the mechanical properties of Fe NWs. The weakening of the yield stress and Young modulus of H2O2 oxidized Fe NWs indicates the important role of local oxide microstructures on mechanical deformation properties of individual Fe NWs. Notably, deformation twinning is found as the primary mechanical plastic deformation mechanism of all Fe NWs, but it is initially observed at low strain and stress level for the oxidized Fe NWs. read less NOT USED (high confidence) K. Lu et al., “Development of a reactive force field for the Fe-C interaction to investigate the carburization of iron.,” Physical chemistry chemical physics : PCCP. 2018. link Times cited: 11 Abstract: The approach of molecular dynamics with Reactive Force Field… read moreAbstract: The approach of molecular dynamics with Reactive Force Field (ReaxFF) is a promising way to investigate the carburization of iron which is pivotal in the preparation of desired iron-based materials and catalysts. However, it is a challenge to develop a reliable ReaxFF to describe the Fe-C interaction, especially when it involves bond rearrangement. In this work, we develop an exclusive set of Reactive Force Field (ReaxFF) parameters, denoted RPOIC-2017, to describe the diffusion behavior of carbon atoms in the α-Fe system. It inherited some partial parameters in 2012 (ReaxFF-2012) which are suitable for hydrogen adsorption and dissociation. This set of parameters is trained against data from first-principles calculations, including the equations of state of α-Fe, the crystal constant of Fe3C and Fe4C, a variety of periodic surface structures with varying carbon coverages, as well as the barriers of carbon diffusion in the α-Fe bulk and on diverse surfaces. The success in predicting the carbon diffusion coefficient and the diffusion barrier using the developed RPOIC-2017 potential demonstrates that the performance is superior to that of the traditional MEAM potential. The new ReaxFF for the Fe-C interaction developed in this work is not only essential for the design of novel iron based materials, but could also help understand atomic arrangements and the interfacial structure of iron carbides. read less NOT USED (high confidence) C. Chia, C. Avendaño, F. Siperstein, and S. V. Filip, “Liquid Adsorption of Organic Compounds on Hematite α-Fe2O3 Using ReaxFF.,” Langmuir : the ACS journal of surfaces and colloids. 2017. link Times cited: 18 Abstract: ReaxFF-based molecular dynamics simulations are used in this… read moreAbstract: ReaxFF-based molecular dynamics simulations are used in this work to study the effect of the polarity of adsorbed molecules in the liquid phase on the structure and polarization of hematite (α-Fe2O3). We compared the adsorption of organic molecules with different polarities on a rigid hematite surface and on a flexible and polarizable surface. We show that the displacements of surface atoms and surface polarization in a flexible hematite model are proportional to the adsorbed molecule's polarity. The increase in electrostatic interactions resulting from charge transfer in the outermost solid atoms in a flexible hematite model results in better-defined adsorbed layers that are less ordered than those obtained assuming a rigid solid. These results suggest that care must be taken when parametrizing empirical transferable force fields because the calculated charges on a solid slab in vacuum may not be representative of a real system, especially when the solid is in contact with a polar liquid. read less NOT USED (high confidence) Y. Sun, X. Zuo, S. Sankaranarayanan, S. Peng, B. Narayanan, and G. Kamath, “Quantitative 3D evolution of colloidal nanoparticle oxidation in solution,” Science. 2017. link Times cited: 109 Abstract: Watching nanomaterials transform in time Real-time analysis … read moreAbstract: Watching nanomaterials transform in time Real-time analysis of chemical transformations of nanoparticles is usually done with electron microscopy of a few particles. One limitation is interference by the electron beam. Sun et al. monitored the oxidation of iron nanoparticles in solution by using small- and wide-angle x-ray scattering and molecular dynamics simulations (see the Perspective by Cadavid and Cabot). These methods revealed the formation of voids within the nanoparticles, diffusion of material into and out of the nanoparticles, and ultimately the coalescence of the voids. Science, this issue p. 303; see also p. 245 Transformation of iron nanoparticles into hollow iron oxide structures through the Kirkendall effect is observed using x-rays. Real-time tracking of the three-dimensional (3D) evolution of colloidal nanoparticles in solution is essential for understanding complex mechanisms involved in nanoparticle growth and transformation. We used time-resolved small-angle and wide-angle x-ray scattering simultaneously to monitor oxidation of highly uniform colloidal iron nanoparticles, enabling the reconstruction of intermediate 3D morphologies of the nanoparticles with a spatial resolution of ~5 angstroms. The in situ observations, combined with large-scale reactive molecular dynamics simulations, reveal the details of the transformation from solid metal nanoparticles to hollow metal oxide nanoshells via a nanoscale Kirkendall process—for example, coalescence of voids as they grow and reversal of mass diffusion direction depending on crystallinity. Our results highlight the complex interplay between defect chemistry and defect dynamics in determining nanoparticle transformation and formation. read less NOT USED (high confidence) K. Choudhary, F. Y. Congo, T. Liang, C. Becker, R. Hennig, and F. Tavazza, “Evaluation and comparison of classical interatomic potentials through a user-friendly interactive web-interface,” Scientific Data. 2017. link Times cited: 21 NOT USED (high confidence) G. Aral, Y. Wang, S. Ogata, and A. Duin, “Effects of oxidation on tensile deformation of iron nanowires: Insights from reactive molecular dynamics simulations,” Journal of Applied Physics. 2016. link Times cited: 28 Abstract: The influence of oxidation on the mechanical properties of n… read moreAbstract: The influence of oxidation on the mechanical properties of nanostructured metals is rarely explored and remains poorly understood. To address this knowledge gap, in this work, we systematically investigate the mechanical properties and changes in the metallic iron (Fe) nanowires (NWs) under various atmospheric conditions of ambient dry O2 and in a vacuum. More specifically, we focus on the effect of oxide shell layer thickness over Fe NW surfaces at room temperature. We use molecular dynamics (MD) simulations with the variable charge ReaxFF force field potential model that dynamically handles charge variation among atoms as well as breaking and forming of the chemical bonds associated with the oxidation reaction. The ReaxFF potential model allows us to study large length scale mechanical atomistic deformation processes under the tensile strain deformation process, coupled with quantum mechanically accurate descriptions of chemical reactions. To study the influence of an oxide layer, three oxide shell laye... read less NOT USED (high confidence) B. Koo, N. Subramanian, and A. Chattopadhyay, “Molecular dynamics study of brittle fracture in epoxy-based thermoset polymer,” Composites Part B-engineering. 2016. link Times cited: 52 NOT USED (high confidence) X. Zhang and A. Bieberle‐Hütter, “Modeling and Simulations in Photoelectrochemical Water Oxidation: From Single Level to Multiscale Modeling.,” ChemSusChem. 2016. link Times cited: 77 Abstract: This review summarizes recent developments, challenges, and … read moreAbstract: This review summarizes recent developments, challenges, and strategies in the field of modeling and simulations of photoelectrochemical (PEC) water oxidation. We focus on water splitting by metal-oxide semiconductors and discuss topics such as theoretical calculations of light absorption, band gap/band edge, charge transport, and electrochemical reactions at the electrode-electrolyte interface. In particular, we review the mechanisms of the oxygen evolution reaction, strategies to lower overpotential, and computational methods applied to PEC systems with particular focus on multiscale modeling. The current challenges in modeling PEC interfaces and their processes are summarized. At the end, we propose a new multiscale modeling approach to simulate the PEC interface under conditions most similar to those of experiments. This approach will contribute to identifying the limitations at PEC interfaces. Its generic nature allows its application to a number of electrochemical systems. read less NOT USED (high confidence) O. Böhm, S. Pfadenhauer, R. Leitsmann, P. Plänitz, E. Schreiner, and M. Schreiber, “ReaxFF+—A New Reactive Force Field Method for the Accurate Description of Ionic Systems and Its Application to the Hydrolyzation of Aluminosilicates,” Journal of Physical Chemistry C. 2016. link Times cited: 8 Abstract: In this paper we present a powerful extension of the reactiv… read moreAbstract: In this paper we present a powerful extension of the reactive force field method ReaxFF, which we call ReaxFF+. It combines the charge equilibrium scheme with the bond order principle. The main advantage of this procedure is the correct distinction and description of covalent and ionic bonds. It allows reactive molecular dynamic simulations in ionic gases and liquids. To demonstrate the accuracy of this new method, we study the hydrolyzation of aluminosilicates. Comparing the results with experimental and ab initio data, we can prove the high accuracy of our method. This shows that ReaxFF+ is a powerful force field simulation tool for reactions in acidic or alkaline environments. read less NOT USED (high confidence) A. Rahnamoun and A. Duin, “Study of ice cluster impacts on amorphous silica using the ReaxFF reactive force field molecular dynamics simulation method,” Journal of Applied Physics. 2016. link Times cited: 5 Abstract: We study the dynamics of the collisions between amorphous si… read moreAbstract: We study the dynamics of the collisions between amorphous silica structures and amorphous and crystal ice clusters with impact velocities of 1 km/s, 4 km/s, and 7 km/s using the ReaxFF reactive molecular dynamics simulation method. The initial ice clusters consist of 150 water molecules for the amorphous ice cluster and 128 water molecules for the crystal ice cluster. The ice clusters are collided on the surface of amorphous fully oxidized and suboxide silica. These simulations show that at 1 km/s impact velocities, all the ice clusters accumulate on the surface and at 4 km/s and 7 km/s impact velocities, some of the ice cluster molecules bounce back from the surface. At 4 km/s and 7 km/s impact velocities, few of the water molecules dissociations are observed. The effect of the second ice cluster impacts on the surfaces which are fully covered with ice, on the mass loss/accumulation is studied. These studies show that at 1 km/s impacts, the entire ice cluster accumulates on the surface at both first and ... read less NOT USED (high confidence) A. Neogi and N. Mitra, “Shock induced phase transition of water: Molecular dynamics investigation,” Physics of Fluids. 2016. link Times cited: 27 Abstract: Molecular dynamics simulations were carried out using numero… read moreAbstract: Molecular dynamics simulations were carried out using numerous force potentials to investigate the shock induced phenomenon of pure bulk liquid water. Partial phase transition was observed at single shock velocity of 4.0 km/s without requirement of any external nucleators. Change in thermodynamic variables along with radial distribution function plots and spectral analysis revealed for the first time in the literature, within the context of molecular dynamic simulations, the thermodynamic pathway leading to formation of ice VII from liquid water on shock loading. The study also revealed information for the first time in the literature about the statistical time-frame after passage of shock in which ice VII formation can be observed and variations in degree of crystallinity of the sample over the entire simulation time of 100 ns. read less NOT USED (high confidence) C. Verlackt et al., “Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field,” New Journal of Physics. 2015. link Times cited: 39 Abstract: Cold atmospheric pressure plasmas have proven to provide an … read moreAbstract: Cold atmospheric pressure plasmas have proven to provide an alternative treatment of cancer by targeting tumorous cells while leaving their healthy counterparts unharmed. However, the underlying mechanisms of the plasma–cell interactions are not yet fully understood. Reactive oxygen species, and in particular hydroxyl radicals (OH), are known to play a crucial role in plasma driven apoptosis of malignant cells. In this paper we investigate the interaction of OH radicals, as well as H2O2 molecules and HO2 radicals, with DNA by means of reactive molecular dynamics simulations using the ReaxFF force field. Our results provide atomic-scale insight into the dynamics of oxidative stress on DNA caused by the OH radicals, while H2O2 molecules appear not reactive within the considered time-scale. Among the observed processes are the formation of 8-OH-adduct radicals, forming the first stages towards the formation of 8-oxoGua and 8-oxoAde, H-abstraction reactions of the amines, and the partial opening of loose DNA ends in aqueous solution. read less NOT USED (high confidence) P. Kolokathis, E. Pantatosaki, and G. Papadopoulos, “Atomistic Modeling of Water Thermodynamics and Kinetics within MIL-100(Fe),” Journal of Physical Chemistry C. 2015. link Times cited: 17 Abstract: Molecular dynamics computer experiments were conducted to st… read moreAbstract: Molecular dynamics computer experiments were conducted to study the thermodynamics and kinetics of the water-sorbed phase within a digitized hybrid (inorganic–organic) iron carboxylate sorbent, the MIL-100(Fe), relying on a synergy of statistical mechanics-based methodology and the time evolution of the system captured by classical mechanics. To achieve sufficient statistics, the entire unit cell of this extremely large host material was utilized, and consequently, the offset of the imposed computational burden became one of the tasks of the presented study. Analysis of sorption thermodynamics reveals that the kind of the MIL-100 terminal species (fluorine and water, bound to iron), as well as their relative position around the cavity joints of the small and large mesopore networks of this material, may tune the sorption phenomena and control the guest population rate within the two pore systems. Computed singlet and pair density distributions along with the transport predictions of water in the host mate... read less NOT USED (high confidence) H. Zhang, G. Waychunas, and J. Banfield, “Molecular Dynamics Simulation Study of the Early Stages of Nucleation of Iron Oxyhydroxide Nanoparticles in Aqueous Solutions.,” The journal of physical chemistry. B. 2015. link Times cited: 31 Abstract: Nucleation is a fundamental step in crystal growth. Of envir… read moreAbstract: Nucleation is a fundamental step in crystal growth. Of environmental and materials relevance are reactions that lead to nucleation of iron oxyhydroxides in aqueous solutions. These reactions are difficult to study experimentally due to their rapid kinetics. Here, we used classical molecular dynamics simulations to investigate nucleation of iron hydroxide/oxyhydroxide nanoparticles in aqueous solutions. Results show that in a solution containing ferric ions and hydroxyl groups, iron-hydroxyl molecular clusters form by merging ferric monomers, dimers, and other oligomers, driven by strong affinity of ferric ions to hydroxyls. When deprotonation reactions are not considered in the simulations, these clusters aggregate to form small iron hydroxide nanocrystals with a six-membered ring-like layered structure allomeric to gibbsite. By comparison, in a solution containing iron chloride and sodium hydroxide, the presence of chlorine drives cluster assembly along a different direction to form long molecular chains (rather than rings) composed of Fe-O octahedra linked by edge sharing. Further, in chlorine-free solutions, when deprotonation reactions are considered, the simulations predict ultimate formation of amorphous iron oxyhydroxide nanoparticles with local atomic structure similar to that of ferrihydrite nanoparticles. Overall, our simulation results reveal that nucleation of iron oxyhydroxide nanoparticles proceeds via a cluster aggregation-based nonclassical pathway. read less NOT USED (high confidence) K. L. Joshi, G. Psofogiannakis, A. V. van Duin, and S. Raman, “Reactive molecular simulations of protonation of water clusters and depletion of acidity in H-ZSM-5 zeolite.,” Physical chemistry chemical physics : PCCP. 2014. link Times cited: 40 Abstract: Using reactive molecular dynamics (RMD), we present an atomi… read moreAbstract: Using reactive molecular dynamics (RMD), we present an atomistic insight into the interaction between water molecules and acidic centers of H-ZSM-5 zeolite. The reactive force field method, ReaxFF, was used to evaluate the adsorption and diffusion of water as well as to study the protonation of water molecules inside zeolite channels. The existing Si/Al/O/H parameters were refitted against DFT calculations to improve the ReaxFF description of interaction between water molecules and the acidic sites of zeolites. The diffusion coefficient of water in the zeolite obtained from refitted parameters is in excellent agreement with experimental results. The molecular dynamics (MD) simulations indicate that protonation of water molecules and acidity of the zeolite catalyst depend on water loadings and temperature and the observed trends compare favorably with existing experimental and theoretical studies. At higher water loadings, protonation of water molecules is more frequent leading to formation and growth of protonated water clusters inside zeolite channels. From the analysis of various reaction channels that were observed during the simulations, we found that such water clusters have relatively short life due to frequent interchange of protons and water molecules among the water clusters. Such proton hopping events play a key role in moving the protons between different acidic centers of zeolite. These simulations show the capability of ReaxFF in providing atomistic details of complex chemical interactions between the water phase and solid acid zeolites. read less NOT USED (high confidence) C. Zou, S. Raman, and A. V. van Duin, “Large-scale reactive molecular dynamics simulation and kinetic modeling of high-temperature pyrolysis of the Gloeocapsomorphaprisca microfossils.,” The journal of physical chemistry. B. 2014. link Times cited: 22 Abstract: The ability to predict accurately the thermal conversion of … read moreAbstract: The ability to predict accurately the thermal conversion of complex carbonaceous materials is of value in both petroleum exploration and refining operations. Modeling the thermal cracking of kerogen under basinal heating conditions improves the predrill prediction of oil and gas yields and quality, thereby ultimately lowering the exploration risk. Modeling the chemical structure and reactivity of asphaltene from petroleum vacuum residues enables prediction of coke formation and properties in refinery processes, thereby lowering operating cost. The chemical structure-chemical yield modeling (CS-CYM) developed by Freund et al. is more rigorous, time-consuming, and requires a great deal of chemical insight into reaction network and reaction kinetics. The present work explores the applicability of a more fundamental atomistic simulation using the quantum mechanically based reactive force field to predict the product yield and overall kinetics of decomposition of two biopolymers, namely, the Kukersite and Gutternberg. Reactive molecular dynamics (RMD) simulations were performed on systems consisting of 10(4) to 10(5) atoms at different densities and temperatures to derive the overall kinetic parameters and a lumped kinetic model for pyrolysis. The kinetic parameters derived from the simulated pyrolysis of an individual component and the mixture of all four components in Guttenberg reveal the role of cross-talk between the fragments and enhanced reactivity of component A by radicals from other components. The Arrhenius extrapolation of the model yields reasonable prediction for the overall barrier for cracking. Because simulations were run at very high temperature (T > 1500 K) to study cracking within the simulation time of up to 1 ns, it, however, led to the entropically favored ethylene formation as a dominant decomposition route. Future work will focus on evaluating the applicability of accelerated reactive MD approaches to study cracking. read less NOT USED (high confidence) T. Senftle, R. Meyer, M. Janik, and A. V. van Duin, “Development of a ReaxFF potential for Pd∕O and application to palladium oxide formation.,” The Journal of chemical physics. 2013. link Times cited: 71 Abstract: Oxide formation on palladium surfaces impacts the activity a… read moreAbstract: Oxide formation on palladium surfaces impacts the activity and selectivity of Pd-based catalysts, which are widely employed under oxygen rich operating conditions. To investigate oxidation processes over Pd catalysts at time and length scales inaccessible to quantum based computational methods, we have developed a Pd∕O interaction potential for the ReaxFF reactive force field. The parameters of the ReaxFF potential were fit against an extensive set of quantum data for both bulk and surface properties. Using the resulting potential, we conducted molecular dynamics simulations of oxide formation on Pd(111), Pd(110), and Pd(100) surfaces. The results demonstrate good agreement with previous experimental observations; oxygen diffusion from the surface to the subsurface occurs faster on the Pd(110) surface than on the Pd(111) and Pd(100) surfaces under comparable conditions at high temperatures and pressures. Additionally, we developed a ReaxFF-based hybrid grand canonical Monte Carlo∕molecular dynamics (GC-MC∕MD) approach to assess the thermodynamic stability of oxide formations. This method is used to derive a theoretical phase diagram for the oxidation of Pd935 clusters in temperatures ranging from 300 K to 1300 K and oxygen pressures ranging from 10(-14) atm to 1 atm. We observe good agreement between experiment and ReaxFF, which validates the Pd∕O interaction potential and demonstrates the feasibility of the hybrid GC-MC∕MD method for deriving theoretical phase diagrams. This GC-MC∕MD method is novel to ReaxFF, and is well suited to studies of supported-metal-oxide catalysts, where the extent of oxidation in metal clusters can significantly influence catalytic activity, selectivity, and stability. read less NOT USED (high confidence) E. Iype, M. Hütter, A. Jansen, S. S. Nedea, and C. Rindt, “Parameterization of a reactive force field using a Monte Carlo algorithm,” Journal of Computational Chemistry. 2013. link Times cited: 79 Abstract: Parameterization of a molecular dynamics force field is esse… read moreAbstract: Parameterization of a molecular dynamics force field is essential in realistically modeling the physicochemical processes involved in a molecular system. This step is often challenging when the equations involved in describing the force field are complicated as well as when the parameters are mostly empirical. ReaxFF is one such reactive force field which uses hundreds of parameters to describe the interactions between atoms. The optimization of the parameters in ReaxFF is done such that the properties predicted by ReaxFF matches with a set of quantum chemical or experimental data. Usually, the optimization of the parameters is done by an inefficient single‐parameter parabolic‐search algorithm. In this study, we use a robust metropolis Monte‐Carlo algorithm with simulated annealing to search for the optimum parameters for the ReaxFF force field in a high‐dimensional parameter space. The optimization is done against a set of quantum chemical data for MgSO4 hydrates. The optimized force field reproduced the chemical structures, the equations of state, and the water binding curves of MgSO4 hydrates. The transferability test of the ReaxFF force field shows the extend of transferability for a particular molecular system. This study points out that the ReaxFF force field is not indefinitely transferable. © 2013 Wiley Periodicals, Inc. read less NOT USED (high confidence) M. Raju, S.-Y. Kim, A. Duin, and K. Fichthorn, “ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces,” Journal of Physical Chemistry C. 2013. link Times cited: 99 Abstract: We studied the adsorption and dissociation of water at 300 K… read moreAbstract: We studied the adsorption and dissociation of water at 300 K on the following TiO2 surfaces: anatase (101), (100), (112), (001), and rutile (110) at various water coverages, using a recently developed ReaxFF reactive force field. The molecular and dissociative adsorption configurations predicted by ReaxFF for various water coverages agree with previous theoretical studies and experiment. ReaxFF predicts a complex distribution of water on these surfaces depending on an intricate balance between the spacing of the adsorption sites (under-coordinated Ti and O surface atoms), water–surface interactions, and water–water interactions. Using molecular dynamics simulations to quantify water dissociation over the TiO2 surfaces at various water coverages, we find that the extent of water dissociation predicted by the ReaxFF reactive force field is in general agreement with previous density-functional theory studies and experiments. We demonstrate a correlation between the extent of water dissociation on different T... read less NOT USED (high confidence) K. L. Joshi and A. Duin, “Molecular Dynamics Study on the Influence of Additives on the High-Temperature Structural and Acidic Properties of ZSM-5 Zeolite,” Energy & Fuels. 2013. link Times cited: 14 Abstract: The ReaxFF reactive force field method was used to study the… read moreAbstract: The ReaxFF reactive force field method was used to study the effect of various dopants on the thermal stability and melting process of the zeolites. The force field parameters were fitted against quantum mechanical data for Si/Al/Fe/O/H interactions. Molecular dynamics (MD) simulations were performed using an isothermal–isobaric (NPT) ensemble to investigate the thermal stability of different zeolite frameworks. The zeolite frameworks simulated consisted of silicalite, Al-doped HZSM-5, Fe-doped ZSM5, hydrated ZSM5, and Al- and Fe-doped hydrated HZSM-5. The Lindemann index was used to characterize the melting process. MD results indicate that most of the zeolite frameworks remain stable until 3500 K on the nanosecond time scales accessible to MD simulations. Above 3500 K, the frameworks start to collapse inward, indicating the loss of porous channels. The melting process is initiated due to the disruption of the Si–O–Si network. The presence of water weakens this network due to the hydrogen transfer from w... read less NOT USED (high confidence) H. Kwak, Y. Shin, A. V. van Duin, and A. Vasenkov, “Ab initio based multiscale modeling of alloy surface segregation,” Journal of Physics: Condensed Matter. 2012. link Times cited: 8 Abstract: A fully integrated ab initio based multiscale model for anal… read moreAbstract: A fully integrated ab initio based multiscale model for analysis of segregation at alloy surfaces is presented. Major components of the model include a structure-energy analysis from the first-principles density functional theory (DFT), a Monte Carlo/molecular dynamics (MC/MD) hybrid simulation scheme for atomic transport, and a reactive force field formalism that binds the two. The multiscale model accurately describes the atomic transport processes in a multi-component alloy system at finite temperature, and is capable of providing quantitative predictions for surface compositions. The validity of the model was demonstrated by investigating the temperature-dependent segregation behavior of B2 FeAl binary alloy surfaces with a detailed description of the segregation mechanism. Based on the model’s prediction capabilities, potential extension of the model to the analysis of systems undergoing rapid chemical reactions is discussed. read less NOT USED (high confidence) Y. Shin, H. Kwak, C. Zou, A. Vasenkov, and A. V. van Duin, “Development and validation of a ReaxFF reactive force field for Fe/Al/Ni alloys: molecular dynamics study of elastic constants, diffusion, and segregation.,” The journal of physical chemistry. A. 2012. link Times cited: 59 Abstract: We have developed a ReaxFF force field for Fe/Al/Ni binary a… read moreAbstract: We have developed a ReaxFF force field for Fe/Al/Ni binary alloys based on quantum mechanical (QM) calculations. In addition to the various bulk phases of the binary alloys, the (100), (110) and (111) surface energies and adatom binding energies were included in the training set for the force field parametrization of the Fe/Al/Ni binary alloys. To validate these optimized force fields, we studied (i) elastic constants of the binary alloys at finite temperatures, (ii) diffusivity of alloy components in Al/Ni alloy, and (iii) segregation on the binary alloy surfaces. First, we calculated linear elastic constants of FeAl, FeNi(3), and Ni(3)Al in the temperature range 300 to 1100 K. The temperature dependences of the elastic constants of these three alloys, showing a decrease in C(11), C(12), and C(44) as temperature increases, were in good agreement with the experimental results. We also performed ReaxFF molecular dynamics (MD) simulations for Al or Ni diffusion in the system modeled as Al/Ni mixed layers with the linear composition gradients. At 1000 K, Al diffusivity at the pure Al end was 2 orders of magnitude larger than that in the Al trace layers, probably explaining the nature of different diffusion behavior between molten metals and alloys. However, the diffusivity of Ni at the pure Ni end was only slightly larger than that in the Ni trace layers at the system temperature much lower than the melting temperature of Ni. Third, we investigated the surface segregation in L1(2)-Fe(3)Al, Fe(3)Ni, and Ni(3)Al clusters at high temperature (2500 K). From the analysis of composition distribution of the alloy components from the bulk to the surface layer, it was found that the degree of segregation depended on the chemical composition of the alloy. Al surface segregation occurred most strongly in Fe(3)Al, whereas it occurred most weakly in Ni(3)Al. These results may support the segregation mechanism that surface segregation results from the interplay between the energetic stability of the ordered bulk phase and the surface reconstruction. In addition, the surface segregation induced the depletion layers of segregating metal species (Al in Fe(3)Al and Ni(3)Al, and Ni in Fe(3)Ni) next to the segregation layers. These simulation results qualitatively agreed with early experimental observations of segregation in Fe/Al/Ni binary alloys. read less NOT USED (high confidence) Z. Qin and M. Buehler, “Carbon dioxide enhances fragility of ice crystals,” Journal of Physics D: Applied Physics. 2012. link Times cited: 11 Abstract: Ice caps and glaciers cover 7% of the Earth, greater than th… read moreAbstract: Ice caps and glaciers cover 7% of the Earth, greater than the land area of Europe and North America combined, and play an important role in global climate. The small-scale failure mechanisms of ice fracture, however, remain largely elusive. In particular, little understanding exists about how the presence and concentration of carbon dioxide molecules, a significant component in the atmosphere, affects the propensity of ice to fracture. Here we use atomic simulations with the first-principles based ReaxFF force field capable of describing the details of chemical reactions at the tip of a crack, applied to investigate the effects of the presence of carbon dioxide molecules on ice fracture. Our result shows that increasing concentrations of carbon dioxide molecules significantly decrease the fracture toughness of the ice crystal, making it more fragile. Using enhanced molecular sampling with metadynamics we reconstruct the free energy landscape in varied chemical microenvironments and find that carbon dioxide molecules affect the bonds between water molecules at the crack tip and decrease their strength by altering the dissociation energy of hydrogen bonds. In the context of glacier dynamics our findings may provide a novel viewpoint that could aid in understanding the breakdown and melting of glaciers, suggesting that the chemical composition of the atmosphere can be critical to mediate the large-scale motion of large volumes of ice. read less NOT USED (high confidence) C. Zou, A. Duin, and D. Sorescu, “Theoretical Investigation of Hydrogen Adsorption and Dissociation on Iron and Iron Carbide Surfaces Using the ReaxFF Reactive Force Field Method,” Topics in Catalysis. 2012. link Times cited: 49 NOT USED (high confidence) B. Kvamme, T. Kuznetsova, and P.-H. Kivelae, “Adsorption of water and carbon dioxide on hematite and consequences for possible hydrate formation.,” Physical chemistry chemical physics : PCCP. 2012. link Times cited: 51 Abstract: The interest in carbon dioxide for enhanced oil recovery is … read moreAbstract: The interest in carbon dioxide for enhanced oil recovery is increasing proportional to the decline in naturally driven oil production and also due to the increasing demand for reduced emission of carbon dioxide into the atmosphere. Transport of carbon dioxide in offshore pipelines involves high pressure and low temperatures, conditions which may lead to formation of hydrates from residual water dissolved in carbon dioxide and carbon dioxide. The critical question is whether the water at certain temperatures and pressures will drop out as liquid droplets first, and then form hydrates, or alternatively, adsorb on the pipeline surfaces, and subsequently form hydrates heterogeneously. In this work, we used several different basis sets of density functional theory in ab initio calculations to estimate the charge distribution of hematite (the dominating component of rust) crystals. These rust particles were embedded in water and chemical potential for adsorbed water molecules was estimated through thermodynamic integration and compared to similar estimates for water clusters of the same size. While the generated charges were not unique, the use of high order approximations and different basis sets provides a range of likely charge distributions. Values obtained for the chemical potential of water in different surroundings indicated that it would be thermodynamically favorable for water to adsorb on hematite, and that evaluation of potential carbon dioxide hydrate formation conditions and kinetics should be based on this formation mechanism. Depending on the basis set and approximations, the estimated gain for water to adsorb on the hematite surface rather than condense as droplets varied between -1.7 kJ mole(-1) and -3.4 kJ mole(-1). The partial charge distribution on the hematite surface is incompatible with the hydrate structure, and thus hydrates will be unable to attach to the surface. The behavior of water outside the immediate vicinity of hematite (beyond 3-4 diameters) closely resembled that of bulk liquid. This indicates that it will be able to form hydrates with readily available carbon dioxide. Thus hematite may still act as adsorption medium in heterogeneous hydrate formation just a few water diameters away from its surface. Theoretical estimates were compared to experimental measurements of water content in carbon dioxide co-existing with liquid water, adsorbed water and hydrate. read less NOT USED (high confidence) H. Manzano, R. Pellenq, F. Ulm, M. Buehler, and A. V. van Duin, “Hydration of calcium oxide surface predicted by reactive force field molecular dynamics.,” Langmuir : the ACS journal of surfaces and colloids. 2012. link Times cited: 168 Abstract: In this work, we present the parametrization of Ca-O/H inter… read moreAbstract: In this work, we present the parametrization of Ca-O/H interactions within the reactive force field ReaxFF, and its application to study the hydration of calcium oxide surface. The force field has been fitted using density functional theory calculations on gas phase calcium-water clusters, calcium oxide bulk and surface properties, calcium hydroxide, bcc and fcc Ca, and proton transfer reactions in the presence of calcium. Then, the reactive force field has been used to study the hydration of the calcium oxide {001} surface with different water contents. Calcium oxide is used as a catalyzer in many applications such as CO(2) sequestration and biodiesel production, and the degree of surface hydroxylation is a key factor in its catalytic performance. The results show that the water dissociates very fast on CaO {001} bare surfaces without any defect or vacancy. The surface structure is maintained up to a certain amount of water, after which the surface undergoes a structural rearrangement, becoming a disordered calcium hydroxyl layer. This transformation is the most probable reason for the CaO catalytic activity decrease. read less NOT USED (high confidence) S. Monti, A. Duin, S.-Y. Kim, and V. Barone, “Exploration of the Conformational and Reactive Dynamics of Glycine and Diglycine on TiO2: Computational Investigations in the Gas Phase and in Solution,” Journal of Physical Chemistry C. 2012. link Times cited: 81 Abstract: The adsorption of glycine (Gly) on TiO2 in the gas phase and… read moreAbstract: The adsorption of glycine (Gly) on TiO2 in the gas phase and the behavior of a set of preadsorbed diglycine (Gly-Gly) molecules in solution are studied by using classical nonreactive and reactive (ReaxFF) simulations. The initial dynamic phase of Gly adsorption is rendered through the nonreactive evaporation of a droplet followed by reactive dynamics of the deposited peptide layer. Gly adsorbs strongly on the surface in a wide variety of orientations which are dominated by a carboxyl bidentate coordination to two titanium ions. The binding mode involves mainly anionic species, which are formed after transferring a proton to the surface. Gly zwitterions are present in the second layer. In the time scale explored, water activity does not perturb substantially the orientation of preadsorbed Gly-Gly molecules which remain strongly bound to the substrate through their carboxyl groups. The results of this investigation are in satisfactory agreement with previous theoretical studies and available experimental data. read less NOT USED (high confidence) T. Pan and A. Duin, “Steel Surface Passivation at a Typical Ambient Condition: Atomistic Modeling and X-ray Diffraction/Reflectivity Analyses,” Electrocatalysis. 2011. link Times cited: 17 NOT USED (high confidence) Q. Chen, J. Xu, Y. Ootani, N. Ozawa, and M. Kubo, “Parameterization of Reactive Force Field for Iron–Water System,” Journal of Computer Chemistry, Japan. 2017. link Times cited: 1 NOT USED (high confidence) M. Gonçalves, L. S. Santos, D. M. Prata, F. Peixoto, E. D. da Cunha, and T. C. Ramalho, “Optimal wavelet signal compression as an efficient alternative to investigate molecular dynamics simulations: application to thermal and solvent effects of MRI probes,” Theoretical Chemistry Accounts. 2016. link Times cited: 44 NOT USED (high confidence) E. Iype and A. A. Steenhoven, “In silico characterisation of magnesium salt hydrates as energy storage materials.” 2014. link Times cited: 3 Abstract: • A submitted manuscript is the author's version of the… read moreAbstract: • A submitted manuscript is the author's version of the article upon submission and before peer-review. There can be important differences between the submitted version and the official published version of record. People interested in the research are advised to contact the author for the final version of the publication, or visit the DOI to the publisher's website. • The final author version and the galley proof are versions of the publication after peer review. • The final published version features the final layout of the paper including the volume, issue and page numbers. read less NOT USED (definite) T. Senftle et al., “The ReaxFF reactive force-field: development, applications and future directions.” 2016. link Times cited: 1212 NOT USED (definite) J. Zhao, Q. Deng, S. Avdoshenko, L. Fu, J. Eckert, and M. Rümmeli, “Direct in situ observations of single Fe atom catalytic processes and anomalous diffusion at graphene edges,” Proceedings of the National Academy of Sciences. 2014. link Times cited: 90 Abstract: Significance The single metal atom has been proposed to be a… read moreAbstract: Significance The single metal atom has been proposed to be a catalyst during the growth of carbon nanotubes; however, this hypothesis is still not confirmed. Our direct in situ transmission EM observation of the restructuring of the graphene edges interacting with an Fe atom directly revealed the intermediate states: pentagon and hexagon structures. In particular, our experiments and simulations show that the single Fe atom behaves differently on the graphene zigzag and armchair edges, giving insights to the growth mechanisms of various sp2 carbon structures. Single-atom catalysts are of great interest because of their high efficiency. In the case of chemically deposited sp2 carbon, the implementation of a single transition metal atom for growth can provide crucial insight into the formation mechanisms of graphene and carbon nanotubes. This knowledge is particularly important if we are to overcome fabrication difficulties in these materials and fully take advantage of their distinct band structures and physical properties. In this work, we present atomically resolved transmission EM in situ investigations of single Fe atoms at graphene edges. Our in situ observations show individual iron atoms diffusing along an edge either removing or adding carbon atoms (viz., catalytic action). The experimental observations of the catalytic behavior of a single Fe atom are in excellent agreement with supporting theoretical studies. In addition, the kinetics of Fe atoms at graphene edges are shown to exhibit anomalous diffusion, which again, is in agreement with our theoretical investigations. read less NOT USED (definite) J. Greathouse, K. Johnson, and H. C. Greenwell, “Interaction of Natural Organic Matter with Layered Minerals: Recent Developments in Computational Methods at the Nanoscale,” Minerals. 2014. link Times cited: 48 Abstract: The role of mineral surfaces in the adsorption, transport, f… read moreAbstract: The role of mineral surfaces in the adsorption, transport, formation, and degradation of natural organic matter (NOM) in the biosphere remains an active research area owing to the difficulties in identifying proper working models of both NOM and mineral phases present in the environment. The variety of aqueous chemistries encountered in the subsurface (e.g., oxic vs. anoxic, variable pH) further complicate this field of study. Recently, the advent of nanoscale probes such as X-ray adsorption spectroscopy and surface vibrational spectroscopy applied to study such complicated interfacial systems have enabled new insight into NOM-mineral interfaces. Additionally, due to increasing capabilities in computational chemistry, it is now possible to simulate molecular processes of NOM at multiple scales, from quantum methods for electron transfer to classical methods for folding and adsorption of macroparticles. In this review, we present recent developments in interfacial properties of NOM adsorbed on mineral surfaces from a computational point of view that is informed by recent experiments. read less NOT USED (definite) H. D. Watts, L. Tribe, and J. Kubicki, “Arsenic Adsorption onto Minerals: Connecting Experimental Observations with Density Functional Theory Calculations,” Minerals. 2014. link Times cited: 53 Abstract: A review of the literature about calculating the adsorption … read moreAbstract: A review of the literature about calculating the adsorption properties of arsenic onto mineral models using density functional theory (DFT) is presented. Furthermore, this work presents DFT results that show the effect of model charge, hydration, oxidation state, and DFT method on the structures and adsorption energies for AsIII and AsV onto Fe3+-(oxyhydr)oxide cluster models. Calculated interatomic distances from periodic planewave and cluster-model DFT are compared with experimental data for AsIII and AsV adsorbed to Fe3+-(oxyhydr)oxide models. In addition, reaction rates for the adsorption of AsV on α-FeOOH (goethite) (010) and Fe3+ (oxyhydr)oxide cluster models were calculated using planewave and cluster-model DFT methods. read less NOT USED (definite) Z. Qin and M. Buehler, “Computational and theoretical modeling of intermediate filament networks: Structure, mechanics and disease,” Acta Mechanica Sinica. 2012. link Times cited: 8 |
