Analytical soft-core potentials for macromolecular fluids and mixtures

Details Analytical soft-core potentials for macromolecular fluids and mixtures Analytical soft-core potentials for macromolecular fluids and mixtures

2004-11-18

arxiv.org/abs/cond-mat/0411495v1

Physics

Condensed Matter

Soft Condensed Matter

10 REVTeX4 pages, 4 PostScript figures, 2 tables, accepted for publication in Physical Review Letters

Scientific paper

10.1103/PhysRevLett.93.257803

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.

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