A temperature-dependent length-scale for transferable local density potentials

Ryan J. Szukalo, W. G. Noid

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Recent coarse-grained (CG) models have often supplemented conventional pair potentials with potentials that depend upon the local density around each particle. In this work, we investigate the temperature-dependence of these local density (LD) potentials. Specifically, we employ the multiscale coarse-graining (MS-CG) force-matching variational principle to parameterize pair and LD potentials for one-site CG models of molecular liquids at ambient pressure. The accuracy of these MS-CG LD potentials quite sensitively depends upon the length-scale, rc, that is employed to define the local density. When the local density is defined by the optimal length-scale, r c * , the MS-CG potential often accurately describes the reference state point and can provide reasonable transferability across a rather wide range of temperatures. At ambient pressure, the optimal LD length-scale varies linearly with temperature over a very wide range of temperatures. Moreover, if one adopts this temperature-dependent LD length-scale, then the MS-CG LD potential appears independent of temperature, while the MS-CG pair potential varies linearly across this temperature range. This provides a simple means for predicting pair and LD potentials that accurately model new state points without performing additional atomistic simulations. Surprisingly, at certain state points, the predicted potentials provide greater accuracy than MS-CG potentials that were optimized for the state point.

Original languageEnglish (US)
Article number074104
JournalJournal of Chemical Physics
Issue number7
StatePublished - Aug 21 2023

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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