COMB3 in LAMMPS
The third generation of the charge-optimized many body potential (COMB3), which merges variable charge electrostatic interactions with a classical analytical potential, has the capacity to treat a variety of elements and multifunctional systems. See the figure below for the available COMB3 parameterizations for binary systems. The ternary and above systems include Al/O/N, Pt/O/H, Ti/O/N, C/O/H, Cu/Zn/C/O/H, Ti/C/O/H. A zip file which includes COMB3 implementation in LAMMPS is available here. Please download it and read the readme.txt. Make sure you can reproduce the results in “example” folder before your usage. It is worthwhile to note that the cutoff radius for the Coulomb interactions in COMB3 is 11.1 angstroms. The size of the system along each direction cannot be less than 11.1 angstrom if the periodic boundary condition is enforced in that direction.
Publications
“Simulation of Electrochemical Oxidation in Aqueous Environments under Applied Voltage Using Classical Molecular Dynamics”, S. Holoviak, I. Dabo, S.B. Sinnott, J. Phys. Chem. A 2024 128(11), 2236–2244. DOI: https://doi.org/10.1021/acs.jpca.3c07455
“Optimized utilization of COMB3 reactive potentials in LAMMPS”, R. Slapikas, I. Dabo, S.B. Sinnott, The Journal of Chemical Physics 2020 152(22), 224702. DOI: 10.1063/5.0009011
“Effects of surface charge and cluster size on the electrochemical dissolution of platinum nanoparticles using COMB3 and continuum electrolyte models”, J.M. Goff, S.B. Sinnott, I. Dabo, J. Chem. Phys. 2020 152(6), 064102. DOI: https://doi.org/10.1063/1.5131720
“Dynamics of graphene/Al interfaces using COMB3 potentials”, D. Zhang, A.F. Fonseca, T. Liang, S.R. Phillpot, S.B.Sinnott, Phys. Rev. Materials 2019 3, 114002. DOI: https://doi.org/10.1103/PhysRevMaterials.3.114002
“Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad”, S.R. Phillpot, A.C. Antony, L. Shi, M.L. Fullarton, T. Liang, S.B. Sinnott, Y. Zhang, S.B. Biner. 2018 148, 231-241. DOI: https://doi.org/10.1016/j.commatsci.2018.02.041
“Applied Potentials in Variable-Charge Reactive Force Fields for Electrochemical Systems”, T. Liang, A.C. Antony, S.A. Akhade, M.J. Janik, S.B. Sinnott, J. Phys. Chem. A 2018, 122(2), 631–638. DOI: https://doi.org/10.1021/acs.jpca.7b06064
“A third-generation charge optimized many body (COMB3) potential for nitrogen-containing organic molecules”, J. Martinez, T. Liang, S.B. Sinnott, S.R. Phillpot, Computational Material Science 2017 139, 153-161. DOI: https://doi.org/10.1016/j.commatsci.2017.07.019
“Charge optimized many body (COMB) potentials for Pt and Au”, A.C. Antony, S.A. Akhade, Z. Lu, T. Liang, M.J. Janik, S.R. Phillpot, S.B. Sinnott, J. Phys.: Condens. Matter. 2017 29(22), 225901. DOI: 10.1088/1361-648X/aa6d43
“Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials”, T. Liang, T. Shan, Y. Cheng, B.D. Devine, M. Noordhoek, Y. Li, Zhize Lu, S.R. Phillpot, S.B. Sinnott, Materials Science and Engeering: Reports 2013 74, 255-279. DOI: http://dx.doi.org/10.1016/j.mser.2013.07.001
“Reactive Potentials for Advanced Atomistic Simulations”, T. Liang, Y.K. Shin, Y. Cheng, D.E. Yilmaz, K.G. Vishnu, O. Verners, C. Zou, S.R. Phillpot, S.B. Sinnott, and A.C.T. van Duin, Annual Review of Materials Research 2013 43, 109-129. DOI: 10.1146/annurev-matsci-071312-121610
REBO-MoS2 in Lammps
The enclosed MoS2 potential uses the similar functional forms that are used in the reactive empirical bond order (REBO). Please acknowledge to Dr. Douglas Spearot at University of Florida, whose research group implemented this potential in LAMMPS. A ZIP file which includes the REBO-MoS2 in LAMMPS is available here. For usage of this potential in LAMMPS, add these two lines in LAMMPS input file.
Publications
“Parametrization of a reactive many-body potential for Mo–S systems”, T. Liang, S.R. Phillpot, and S.B. Sinnott, Physical Review B, 2009 79, 245110. DOI: 10.1103/PhysRevB.79.245110
REBO-CHO
Please inquire Dr. Kyeongjae Cho at University of Texas at Dallas for REBO-CHO in LAMMPS.
Publications
“Reparameterization of the REBO-CHO potential for graphene oxide molecular dynamics simulations”, A.F. Fonseca, G. Lee, T. L. Borders, H. Zhang, T.W. Kemper, T. Shan, S.B. Sinnott, and K. Cho, Physical Review B, 2011 84, 075460. DOI: 10.1103/PhysRevB.84.075460