Correction of coarse-graining errors by a two-level method

Application to the Asakura-Oosawa model

Hideki Kobayashi, Paul B. Rohrbach, Robert Scheichl, Nigel B. Wilding, Robert L. Jack

Research output: Contribution to journalArticle

Abstract

We present a method that exploits self-consistent simulation of coarse-grained and fine-grained models in order to analyze properties of physical systems. The method uses the coarse-grained model to obtain a first estimate of the quantity of interest, before computing a correction by analyzing properties of the fine system. We illustrate the method by applying it to the Asakura-Oosawa model of colloid-polymer mixtures. We show that the liquid-vapor critical point in that system is affected by three-body interactions which are neglected in the corresponding coarse-grained model. We analyze the size of this effect and the nature of the three-body interactions. We also analyze the accuracy of the method as a function of the associated computational effort.

Original languageEnglish
Article number144108
Pages (from-to)144108
JournalJournal of Chemical Physics
Volume151
Issue number14
Early online date8 Oct 2019
DOIs
Publication statusPublished - 14 Oct 2019

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Correction of coarse-graining errors by a two-level method : Application to the Asakura-Oosawa model. / Kobayashi, Hideki; Rohrbach, Paul B.; Scheichl, Robert; Wilding, Nigel B.; Jack, Robert L.

In: Journal of Chemical Physics, Vol. 151, No. 14, 144108, 14.10.2019, p. 144108.

Research output: Contribution to journalArticle

Kobayashi, Hideki ; Rohrbach, Paul B. ; Scheichl, Robert ; Wilding, Nigel B. ; Jack, Robert L. / Correction of coarse-graining errors by a two-level method : Application to the Asakura-Oosawa model. In: Journal of Chemical Physics. 2019 ; Vol. 151, No. 14. pp. 144108.
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