TSPICA: Temperature- And Pressure-Dependent Coarse-Grained Force Field for Organic Molecules

Mark Z. Griffiths, Wataru Shinoda

Research output: Contribution to journalArticlepeer-review

11 Citations (Scopus)

Abstract

Coarse-grained (CG) force fields optimized for a thermodynamic state typically lack transferability to different thermodynamic conditions. This work aims to improve the SPICA (formerly SDK) force field's transferability at higher temperatures and pressures via a relatively simple scaling of the CG parameters while remaining consistent with SPICA at ambient conditions. The temperature- and pressure-dependent model, termed tSPICA, agrees better with experimental data over a wider range of temperature and pressure than the standard SPICA model for molecular assembly thermodynamic properties. tSPICA shows an improvement in response to increasing temperature for the test case of a C12E6 aqueous solution showing behavior nearer to that experimentally determined.

Original languageEnglish
Pages (from-to)3829-3838
Number of pages10
JournalJournal of Chemical Information and Modeling
Volume59
Issue number9
DOIs
Publication statusPublished - Sep 23 2019
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications
  • Library and Information Sciences

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