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Title: Polarizable Water Potential Derived from a Model Electron Density

Abstract

A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like atom. This framework is used to derive and parametrize individual terms describing charge penetration damped permanent electrostatics, damped polarization, charge transfer, anisotropic Pauli repulsion, and damped dispersion interactions. Initial parameter values were fit to Symmetry Adapted Perturbation Theory (SAPT) energy components for ten water dimer configurations, as well as the radial and angular dependence of the canonical dimer. The SAPT-based parameters were then systematically refined to extend the treatment to water bulk phases. The final HIPPO water model provides a balanced representation of a wide variety of properties of gas phase clusters, liquid water, and ice polymorphs, across a range of temperatures and pressures. This water potential yields a rationalization of water structure, dynamics, and thermodynamics explicitly correlated with an ab initio energy decomposition, while providing a level of accuracy comparable or superior to previous polarizable atomic multipole force fields. The HIPPO water model serves as a cornerstone around which similarly detailed physics-based models can be developed for additional molecular species.

Authors:
ORCiD logo [1];  [2];  [2]; ORCiD logo [2]
+ Show Author Affiliations
  1. Washington Univ., St. Louis, MO (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
  2. Washington Univ., St. Louis, MO (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); National Institutes of Health (NIH)
OSTI Identifier:
1830522
Report Number(s):
SAND-2021-13658J
Journal ID: ISSN 1549-9618; 701252
Grant/Contract Number:  
NA0003525; R01 GM106137; R01 GM114237
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 17; Journal Issue: 11; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; molecular mechanics; energy; oligomers; potential energy; molecules

Citation Formats

Rackers, Joshua A., Silva, Roseane R., Wang, Zhi, and Ponder, Jay W. Polarizable Water Potential Derived from a Model Electron Density. United States: N. p., 2021. Web. doi:10.1021/acs.jctc.1c00628.
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Rackers, Joshua A., Silva, Roseane R., Wang, Zhi, & Ponder, Jay W. Polarizable Water Potential Derived from a Model Electron Density. United States. https://doi.org/10.1021/acs.jctc.1c00628
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Rackers, Joshua A., Silva, Roseane R., Wang, Zhi, and Ponder, Jay W. Tue . "Polarizable Water Potential Derived from a Model Electron Density". United States. https://doi.org/10.1021/acs.jctc.1c00628. https://www.osti.gov/servlets/purl/1830522.
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@article{osti_1830522,
title = {Polarizable Water Potential Derived from a Model Electron Density},
author = {Rackers, Joshua A. and Silva, Roseane R. and Wang, Zhi and Ponder, Jay W.},
abstractNote = {A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like atom. This framework is used to derive and parametrize individual terms describing charge penetration damped permanent electrostatics, damped polarization, charge transfer, anisotropic Pauli repulsion, and damped dispersion interactions. Initial parameter values were fit to Symmetry Adapted Perturbation Theory (SAPT) energy components for ten water dimer configurations, as well as the radial and angular dependence of the canonical dimer. The SAPT-based parameters were then systematically refined to extend the treatment to water bulk phases. The final HIPPO water model provides a balanced representation of a wide variety of properties of gas phase clusters, liquid water, and ice polymorphs, across a range of temperatures and pressures. This water potential yields a rationalization of water structure, dynamics, and thermodynamics explicitly correlated with an ab initio energy decomposition, while providing a level of accuracy comparable or superior to previous polarizable atomic multipole force fields. The HIPPO water model serves as a cornerstone around which similarly detailed physics-based models can be developed for additional molecular species.},
doi = {10.1021/acs.jctc.1c00628},
journal = {Journal of Chemical Theory and Computation},
number = 11,
volume = 17,
place = {United States},
year = {Tue Oct 26 00:00:00 EDT 2021},
month = {Tue Oct 26 00:00:00 EDT 2021}
}
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journal, April 1942

  • Coulson, C. A.
  • Mathematical Proceedings of the Cambridge Philosophical Society, Vol. 38, Issue 2
  • DOI: 10.1017/S0305004100021873

Implementation of Geometry-Dependent Charge Flux into the Polarizable AMOEBA+ Potential
journal, December 2019

  • Liu, Chengwen; Piquemal, Jean-Philip; Ren, Pengyu
  • The Journal of Physical Chemistry Letters, Vol. 11, Issue 2
  • DOI: 10.1021/acs.jpclett.9b03489

Many-Body Dispersion Interactions in Molecular Crystal Polymorphism
journal, May 2013

  • Marom, Noa; DiStasio, Robert A.; Atalla, Viktor
  • Angewandte Chemie International Edition, Vol. 52, Issue 26
  • DOI: 10.1002/anie.201301938

An approximate formula for the intermolecular Pauli repulsion between closed shell molecules. II. Application to the effective fragment potential method
journal, March 1998

  • Jensen, Jan H.; Gordon, Mark S.
  • The Journal of Chemical Physics, Vol. 108, Issue 12
  • DOI: 10.1063/1.475888

A post-Hartree–Fock model of intermolecular interactions
journal, July 2005

  • Johnson, Erin R.; Becke, Axel D.
  • The Journal of Chemical Physics, Vol. 123, Issue 2
  • DOI: 10.1063/1.1949201

The bend angle of water in ice Ih and liquid water: The significance of implementing the nonlinear monomer dipole moment surface in classical interaction potentials
journal, May 2006

  • Fanourgakis, George S.; Xantheas, Sotiris S.
  • The Journal of Chemical Physics, Vol. 124, Issue 17
  • DOI: 10.1063/1.2193151

Damping functions in the effective fragment potential method
journal, April 2009

Intermolecular Forces in the Region of Small Orbital Overlap
journal, March 1967

  • Murrell, J. N.; Shaw, G.
  • The Journal of Chemical Physics, Vol. 46, Issue 5
  • DOI: 10.1063/1.1840933
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