Microscopic density fluctuations and solvation in polymeric fluids

Shekhar Garde, Rajesh Khare, Gerhard Hummer

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

The information theory approach is used to study molecular-scale density fluctuations and solvation of hard-core molecules in a condensed polymeric system, supported by extensive computer simulations. In contrast to simple liquids, it is found that the bond connectivity in polymers leads to non-Gaussian density fluctuations in molecular volumes. We define "renormalized" polymers with a reduced number of monomers of increased effective size. This reduces correlations between monomers and simplifies the effective density fluctuations. Chemical potentials of hard-core solutes in polyethylene can then be calculated accurately using information theory.

Original languageEnglish
Pages (from-to)1574-1578
Number of pages5
JournalJournal of Chemical Physics
Volume112
Issue number3
DOIs
StatePublished - Jan 15 2000

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