Username:
acv13

Title:
Prof.

First Name:
Adri

Last Name:
van Duin

Published Name:
Adri C. T. van Duin

ORCID:
https://orcid.org/0000-0002-3478-4945

OpenKIM User ID:
08ec60a6-d1cd-4152-951d-7c765020b2fa

Email:
acv13@psu.edu

Institution:
Penn State, Material Computation Center

Department:
Mechanical Engineering

Country:
US

Website:
https://www.mri.psu.edu/materials-computation-center

Biography:


Description of Work:
ReaxFF reactive force fields - bond order-based reactive force fields that include a polarizable charge calculation.

Materials
Almost the entire periodic table - see

Senftle, T., Hong, S., Islam, M., Kylasa, S. B., Zheng, Y., Shin, Y. K., Junkermeier, C., Engel-Herbert, R., Janik, M., Aktulga, H. M., Verstraelen, T., Grama, A. Y., and van Duin, A. C. T., 2016. The ReaxFF Reactive Force-field: Development, Applications, and Future Directions. Nature Computational Materials 2, 15011.

for a recent review.

Bibliography
Key references:

van Duin, A. C. T., Dasgupta, S., Lorant, F., and Goddard, W. A., 2001. ReaxFF: A reactive force field for hydrocarbons. Journal of Physical Chemistry A 105, 9396-9409.
Chenoweth, K., van Duin, A. C. T., and Goddard, W. A., 2008. ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation. Journal of Physical Chemistry A 112, 1040-1053.

https://scholar.google.com/citations?user=4yr5dRcAAAAJ&hl=en



Contributor of the following OpenKIM content:


Developer of the following OpenKIM content:
Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001
Sim_LAMMPS_ReaxFF_BroqvistKullgrenWolf_2015_CeO__SM_063950220736_000
Sim_LAMMPS_ReaxFF_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001
Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001
Sim_LAMMPS_ReaxFF_IslamOstadhosseinBorodin_2015_LiS__SM_058492438145_000
Sim_LAMMPS_ReaxFF_KeithFantauzziJacob_2010_AuO__SM_974345878378_001
Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000
Sim_LAMMPS_ReaxFF_RaymandVanDuinBaudin_2008_ZnOH__SM_449472104549_001
Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000
Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001


Implementer of the following OpenKIM content: