Monte Carlo Simulation of Coarse Grain Polymeric Systems

被引：120

作者：

Detcheverry, Francois A. ^{[1
]}

Pike, Darin Q. ^{[1
]}

Nealey, Paul F. ^{[1
]}

Mueller, Marcus ^{[2
]}

de Pablo, Juan J. ^{[1
]}

机构：

[1] Univ Wisconsin, Dept Chem & Biol Engn, Madison, WI 53706 USA

[2] Univ Gottingen, Inst Theoret Phys, D-37077 Gottingen, Germany

来源：

PHYSICAL REVIEW LETTERS | 2009年 / 102卷 / 19期

基金：

美国国家科学基金会;

关键词：

DISSIPATIVE PARTICLE DYNAMICS; BLOCK-COPOLYMER MELTS; FIELD-THEORY; MICROPHASE SEPARATION; MOLECULAR-DYNAMICS; MODEL; FLUCTUATION; BEHAVIOR; BLENDS; FILMS;

D O I：

10.1103/PhysRevLett.102.197801

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We introduce a particle-based Monte Carlo formalism for the study of polymeric melts, where the interaction energy is given by a local density functional, as is done in traditional field-theoretic models. The method enables Monte Carlo simulations in arbitrary ensembles and direct calculation of free energies. We present results for the phase diagram and the critical point of a binary homopolymer blend. For a symmetric diblock copolymer, we compute the distribution of local stress in lamellae and locate the order-disorder transition.

引用

页数：4

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