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Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems

Naserifar, Saber and Oppenheim, Julius J. and Yang, Hao and Zhou, Tingting and Zybin, Sergey and Rizk, Mohamed and Goddard, William A., III (2019) Accurate non-bonded potentials based on periodic quantum mechanics calculations for use in molecular simulations of materials and systems. Journal of Chemical Physics, 151 (15). Art. No. 154111. ISSN 0021-9606.

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Molecular dynamics simulations require accurate force fields (FFs) to describe the physical and chemical properties of complex materials and systems. FF parameters for valence interactions can be determined from high-quality Quantum Mechanical (QM) calculations. However, it has been challenging to extract long-range nonbonded interaction potentials from QM calculations since there is no unambiguous method to separate the total QM energy into electrostatics (polarization), van der Waals (vdW), and other components. Here, we propose to use density functional theory with dispersion corrections to obtain the equation of state for single element solid systems (of H, C, N, O, F, Cl, Br, I, P, He, Ne, Ar, Kr, Xe, and Rn) from which we obtain the pure 2-body vdW nonbonded potentials. Recently, we developed the polarizable charge equilibration (PQEq) model based on QM polarization energy of electric probe dipoles with no contributions from vdW. Together, the vdW and PQEq interactions form the nonbonded potential of our new transferrable reactive FF (RexPoN). They may also be useful to replace the nonbonded parts of standard FFs, such as OPLS, Amber, UFF, and CHARMM. We find that the individual 2-body vdW potential curves can be scaled to a universal vdW potential using just three specific atomic parameters. This simplifies extension to the rest of the periodic table for atoms that do not exhibit molecular packing. We validate the accuracy of these nonbonded interactions for liquid water, energetic, and biological systems. In all cases, we find that our new nonbonded potentials provide good agreement with QM and experimental data.

Item Type:Article
Related URLs:
URLURL TypeDescription Material
Naserifar, Saber0000-0002-1069-9789
Oppenheim, Julius J.0000-0002-5988-0677
Yang, Hao0000-0002-8241-6231
Zhou, Tingting0000-0003-3934-5770
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2019 Published under license by AIP Publishing. Submitted: 9 June 2019; Accepted: 24 September 2019; Published Online: 18 October 2019. S.N. was supported by the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award No. DE-SC0004993. W.A.G. was supported by the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award Number DE-SC00014607. S.Z. was supported by the Office of Naval Research Grant Nos. N00014-19-1-2081 and N00014-18-1-2155. J.J.O. was supported by the Ernest H. Swift and Arthur A. Noyes SURF Fellowships. The calculations were carried out on the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by the National Science Foundation, Grant No. ACI-1548562.
Funding AgencyGrant Number
Joint Center for Artificial Photosynthesis (JCAP)UNSPECIFIED
Department of Energy (DOE)DE-SC0004993
Department of Energy (DOE)DE-SC00014607
Office of Naval Research (ONR)N00014-19-1-2081
Office of Naval Research (ONR)N00014-18-1-2155
Caltech Summer Undergraduate Research Fellowship (SURF)UNSPECIFIED
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Issue or Number:15
Record Number:CaltechAUTHORS:20191023-085026382
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:99402
Deposited By: Tony Diaz
Deposited On:23 Oct 2019 16:14
Last Modified:09 Mar 2020 13:19

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