A well-behaved theoretical framework for ReaxFF reactive force fields

The Journal of Chemical Physics
David Furman, David J Wales

Abstract

In recent work, we have presented a new ReaxFF formulation with a superior conservation of energy in reactive molecular dynamics simulations. The key ingredient in the approach involved the tapering of bond order and bond distance discontinuities using Hermite polynomials. This Communication extends the previous formulation by alleviating additional sources of numerical instability in the original formalism. These "numerical pathologies" are rooted in the counting of lone-pair electrons, the sum of bond orders between atoms that form a valence angle, and the definition of a torsional potential. Based on a theoretical analysis, new functions that mitigate these limitations are designed and validated. The extent of their transferability with previous parameterizations is discussed. The new enhancements provide further gains in numerical stability to facilitate exploration of reactive energy landscapes.

References

Jan 17, 2008·The Journal of Physical Chemistry. a·Kimberly ChenowethWilliam A Goddard
Jul 16, 2009·The Journal of Physical Chemistry. B·Luzheng ZhangWilliam A Goddard
Feb 6, 2014·Journal of the American Chemical Society·David FurmanYehuda Zeiri
Jun 16, 2015·Physical Chemistry Chemical Physics : PCCP·Bernd Hartke, Stefan Grimme
Nov 20, 2015·Journal of Chemical Theory and Computation·Samuel T ChillGraeme Henkelman
Oct 6, 2017·ACS Central Science·Natan-Haim KalsonYehuda Zeiri
Apr 21, 2018·Annual Review of Physical Chemistry·David J Wales
May 5, 2018·Journal of Chemical Theory and Computation·David FurmanRonnie Kosloff
Nov 5, 2019·The Journal of Physical Chemistry Letters·David Furman, David J Wales

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Citations

May 11, 2021·Journal of Chemical Theory and Computation·Itai LevenTeresa Head-Gordon
Dec 19, 2020·Journal of Chemical Theory and Computation·Evgeny MoermanDavid J Wales

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