Analytical soft-core potentials for macromolecular fluids and mixtures
arXiv:cond-mat/0411495 · doi:10.1103/PhysRevLett.93.257803
Abstract
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.
10 REVTeX4 pages, 4 PostScript figures, 2 tables, accepted for publication in Physical Review Letters
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