Analytical soft-core potentials for macromolecular fluids and mixtures
Soft Condensed Matter
2009-11-10 v1
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.
Cite
@article{arxiv.cond-mat/0411495,
title = {Analytical soft-core potentials for macromolecular fluids and mixtures},
author = {G. Yatsenko and E. J. Sambriski and M. A. Nemirovskaya and M. Guenza},
journal= {arXiv preprint arXiv:cond-mat/0411495},
year = {2009}
}
Comments
10 REVTeX4 pages, 4 PostScript figures, 2 tables, accepted for publication in Physical Review Letters