Coarse-grained models for local density gradients

Michael R. Delyser, W. G. Noid

Research output: Contribution to journalArticlepeer-review

8 Scopus citations

Abstract

Coarse-grained (CG) models provide superior computational efficiency for simulating soft materials. Unfortunately, CG models with conventional pair-Additive potentials demonstrate limited transferability between bulk and interfacial environments. Recently, a growing number of CG models have supplemented these pair potentials with one-body potentials of the local density (LD) around each site. These LD potentials can significantly improve the accuracy and transferability of CG models. Nevertheless, it remains challenging to accurately describe interfaces where the LD varies rapidly. In this work, we consider a new class of one-body potentials that depend upon the square of the LD gradient around each site. We investigate the impact of this square gradient (SG) potential upon both top-down dissipative particle dynamics (DPD) models and also bottom-up multiscale coarse-graining (MS-CG) models. We demonstrate that SG potentials can be used to tune the interfacial properties of DPD models without significantly altering their bulk properties. Moreover, we demonstrate that SG potentials can improve the bulk pressure-density equation of state as well as the interfacial profile of MS-CG models for acetic acid. Consequently, SG potentials may provide a useful connection between particle-based top-down models and mean-field Landau theories for phase behavior. Furthermore, SG potentials may prove useful for improving the accuracy and transferability of bottom-up CG models for interfaces and other inhomogeneous systems with significant density gradients.

Original languageEnglish (US)
Article number034106
JournalJournal of Chemical Physics
Volume156
Issue number3
DOIs
StatePublished - Jan 21 2022

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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