The role of many-body correlations in determining potentials for coarse-grained models of equilibrium structure

The Journal of Physical Chemistry. B
Joseph F Rudzinski, William G Noid

Abstract

Coarse-grained (CG) models often employ pair potentials that are parametrized to reproduce radial distribution functions (rdf's) determined for an atomistic model. This implies that the CG model must reproduce the corresponding atomistic mean forces. These mean forces include not only a direct contribution from the corresponding interaction but also correlated contributions from the surrounding environment. The many-body correlations that influence this second contribution present significant challenges for accurately reproducing atomistic distribution functions. This work presents a detailed investigation of these many-body correlations and their significance for determining CG potentials while using liquid heptane as a model system. We employ a transparent geometric framework for directly determining CG potentials that has been previously developed within the context of the multiscale coarse-graining and generalized Yvon-Born-Green methods. In this framework, a metric tensor quantifies the relevant many-body correlations and precisely decomposes atomistic mean forces into contributions from specific interactions, which then determine the CG force field. Numerical investigations reveal that this metric tensor reflects both the...Continue Reading

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Citations

Sep 14, 2013·The Journal of Chemical Physics·W G Noid
Mar 5, 2013·Annual Review of Biophysics·Marissa G Saunders, Gregory A Voth
Nov 19, 2015·Journal of Chemical Theory and Computation·Joseph F Rudzinski, William G Noid
Apr 2, 2014·The Journal of Physical Chemistry. B·Joseph F Rudzinski, William G Noid
Jun 22, 2013·The Journal of Physical Chemistry. B·Luca Larini, Joan-Emma Shea
Aug 22, 2018·Physical Chemistry Chemical Physics : PCCP·Christoph Scherer, Denis Andrienko
Dec 16, 2019·The Journal of Chemical Physics·Michael R DeLyser, W G Noid
Jun 24, 2019·The Journal of Chemical Physics·Kathryn M Lebold, W G Noid
Oct 15, 2014·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Xiantao Li
Apr 16, 2014·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Douglas J Ashton, Nigel B Wilding
Dec 10, 2020·The Journal of Chemical Physics·Joseph F Rudzinski, Tristan Bereau
Dec 16, 2020·The Journal of Chemical Physics·Michael DeLyser, W G Noid
Jan 27, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Ryan J Szukalo, W G Noid
Feb 17, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Joseph F RudzinskiMichael Vogel
Dec 12, 2017·The Journal of Physical Chemistry. B·Nicholas J H DunnW G Noid

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