Coarse Graining of nonbonded degrees of Freedom

H. Bock, K. E. Gubbins, S. H L Klapp

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

We investigate the physical meaning of coarse-grained beads generated by coarse graining of nonbonded particles such as solvent molecules in a solution. Starting from the partition function, we analytically coarse grain an N-particle fluid to a system containing N-2 of the original particles plus a bead representing the two remaining particles. As a direct consequence of the lack of bonding interactions, the resulting effective potential becomes independent of the bead coordinates, i.e., ideal-gas-like, in the thermodynamic limit. Thus, there are no conservative forces between coarse-grained beads representing assemblies of nonbonded molecules nor between these beads and any other species in the system. © 2007 The American Physical Society.

Original languageEnglish
Article number267801
JournalPhysical Review Letters
Volume98
Issue number26
DOIs
Publication statusPublished - 26 Jun 2007

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