Analytical soft-core potentials for macromolecular fluids and mixtures

被引：64
作者：
Yatsenko, G [1 ]
Sambriski, EJ [1 ]
Nemirovskaya, MA [1 ]
Guenza, M [1 ]
机构：
[1] Univ Oregon, Dept Chem, Inst Theoret Sci, Eugene, OR 97403 USA
来源：
PHYSICAL REVIEW LETTERS | 2004年 / 93卷 / 25期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1103/PhysRevLett.93.257803
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
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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