Analytical soft-core potentials for macromolecular fluids and mixtures

An analytical description of polymer melts and their mixtures as liquids of interacting soft colloidal particles is obtained from liquid-state theory. The derived center-of-mass pair correlation functions with no adjustable parameters reproduce those computed from united atom molecular dynamics simu...

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Bibliographic Details
Main Authors Yatsenko, G, Sambriski, E. J, Nemirovskaya, M. A, Guenza, M
Format Journal Article
LanguageEnglish
Published 18.11.2004
Subjects
Physics - Soft Condensed Matter
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Summary:An analytical description of polymer melts and their mixtures as liquids of interacting soft colloidal particles is obtained from liquid-state theory. The derived center-of-mass pair correlation functions with no adjustable parameters reproduce those computed from united atom molecular dynamics simulations. The coarse-grained description correctly bridges micro- and mesoscopic fluid properties. Molecular dynamics simulations of soft colloidal particles interacting through the calculated effective pair potentials are consistent with data from microscale simulations and analytical formulas.
DOI:10.48550/arxiv.cond-mat/0411495