{
    "contributor-id" "61ee8d7b-0d21-4721-8ec6-d82724ce4651" 
    "description" "This reaxff potential was developed with the aim to describe the chemical mechanical polishing of ceria on silica glass surfaces, including the presence of water or HCl/NaOH solutions." 
    "developer" [
        "61ee8d7b-0d21-4721-8ec6-d82724ce4651" 
        "143a5f08-fbdc-4f4c-85f5-16fffc4a7b40" 
        "7ef4f442-c493-47dd-8efa-62c00b96f496" 
        "5ccd73b8-8191-467b-b68b-3866a7603461" 
        "ca4947e5-a038-4d08-853a-f97279002b5b" 
        "39f676b0-5c6d-4814-98b3-feada3b96027"
    ] 
    "doi" "10.25950/89e866e6" 
    "domain" "openkim.org" 
    "executables" [] 
    "extended-id" "Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000" 
    "kim-api-version" "2.3" 
    "maintainer-id" "61ee8d7b-0d21-4721-8ec6-d82724ce4651" 
    "potential-type" "reax" 
    "publication-year" "2023" 
    "run-compatibility" "portable-models" 
    "simulator-name" "LAMMPS" 
    "simulator-potential" "reaxff" 
    "source-citations" [
        {
            "abstract" "Ceria (CeO2) is a well-known catalytic oxide with many environmental, energy production, and industrial applications, most of them involving water as a reactant, byproduct, solvent, or simple spectator. In this work, we parameterized a Ce/O/H ReaxFF for the study of ceria and ceria/water interfaces. The parameters were fitted to an ab initio training set obtained at the DFT/PBE0 level, including the structures, cohesive energies, and elastic properties of the crystalline phases Ce, CeO2, and Ce2O3; the O-defective structures and energies of vacancy formation on CeO2 bulk and CeO2 (111) surface, as well as the absorption and reaction energies of H2 and H2O molecules on CeO2 (111). The new potential reproduced reasonably well all the fitted properties as well as the relative stabilities of the different ceria surfaces, the oxygen vacancies formation, and the energies and structures of associative and dissociative water molecules on them. Molecular dynamics simulations of the liquid water on the CeO2 (111) and CeO2 (100) surfaces were carried out to study the coverage and the mechanism of water dissociation. After equilibration, on average, 35\\% of surface sites of CeO2 (111) are hydroxylated whereas 15\\% of them are saturated with molecular water associatively adsorbed. As for the CeO2 (100) surface, we observed that water preferentially dissociates covering 90\\% of the available surface sites in excellent agreement with recent experimental findings." 
            "author" "Brugnoli, Luca and Menziani, Maria Cristina and Urata, Shingo and Pedone, Alfonso" 
            "doi" "10.1021/acs.jpca.1c04078" 
            "issn" "1089-5639" 
            "journal" "The Journal of Physical Chemistry A" 
            "month" "jun" 
            "note" "Publisher: American Chemical Society" 
            "recordkey" "SM_282799919035_000a" 
            "recordtype" "article" 
            "title" "Development and Application of a {ReaxFF} Reactive Force Field for Cerium Oxide/Water Interfaces" 
            "url" "https://doi.org/10.1021/acs.jpca.1c04078" 
            "urldate" "2021-06-22" 
            "year" "2021"
        } 
        {
            "abstract" "Reactive molecular dynamics simulations have been used to simulate the chemical mechanical polishing (CMP) process of silica glass surfaces with the ceria (111) and (100) surfaces, which are predominantly found in ceria nanoparticles. Since it is known that an alteration layer is formed at the glass surface as a consequence of the chemical interactions with the slurry solutions used for polishing, we have created several glass surface models with different degrees of hydroxylation and porosity for investigating their morphology and chemistry after the interaction with acidic, neutral, and basic water solutions and the ceria surfaces. Both the chemical and mechanical effects under different pressure and temperature conditions have been studied and clarified. According to the simulation results, we have found that the silica slab with a higher degree of hydroxylation (thicker alteration layer) is more reactive, suggesting that proper chemical treatment is fundamental to augment the polishing efficiency. The reactivity between the silica and ceria (111) surfaces is higher at neutral pH since more OH groups present at the two surfaces increased the Si\u2013O\u2013Ce bonds formed at the interface. Usually, an outermost tetrahedral silicate unit connected to the rest of the silicate network through a single bond was removed during the polishing simulations. We observed that higher pressure and temperature accelerated the removal of more SiO4 units. However, excessively high pressure was found to be detrimental since the heterogeneous detachment of SiO4 units led to rougher surfaces and breakage of the Si\u2013O\u2013Si bond, even in the bulk of the glass. Despite the lower concentration of Ce ions at the surface resulting in the lower amount of Si\u2013O\u2013Ce formed, the (100) ceria surface was intrinsically more reactive than (111). The different atomic-scale mechanisms of silica removal at the two ceria surfaces were described and discussed." 
            "author" "Brugnoli, Luca and Miyatani, Katsuaki and Akaji, Masatoshi and Urata, Shingo and Pedone, Alfonso" 
            "doi" "10.1021/acs.langmuir.3c00304" 
            "issn" "0743-7463" 
            "journal" "Langmuir" 
            "month" "apr" 
            "note" "Publisher: American Chemical Society" 
            "number" "15" 
            "pages" "5527--5541" 
            "recordkey" "SM_282799919035_000b" 
            "recordprimary" "recordprimary" 
            "recordtype" "article" 
            "title" "New Atomistic Insights on the Chemical Mechanical Polishing of Silica Glass with Ceria Nanoparticles" 
            "url" "https://doi.org/10.1021/acs.langmuir.3c00304" 
            "urldate" "2023-05-16" 
            "volume" "39" 
            "year" "2023"
        }
    ] 
    "species" [
        "H" 
        "O" 
        "Si" 
        "Ce" 
        "Na" 
        "Cl"
    ] 
    "title" "LAMMPS ReaxFF potential for Ceria/Silica/Water/NaCl developed by Brugnoli et al. (2023) v000"
}