Molecular Scale Simulations on Thermoset Polymers: A Review

被引：203

作者：

Li, Chunyu

Strachan, Alejandro ^{[1
]}

机构：

[1] Purdue Univ, Dept Mat Engn, W Lafayette, IN 47906 USA

来源：

JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS | 2015年 / 53卷 / 02期

基金：

美国国家科学基金会;

关键词：

coarse-grain simulations; glass transition; mechanical properties; molecular dynamics; Monte Carlo; polymer physics; thermoset; MONTE-CARLO-SIMULATION; CROSS-LINKED EPOXY; GLASS-TRANSITION TEMPERATURE; CIS-1,4 POLYISOPRENE MELTS; COOLING-RATE DEPENDENCE; COARSE-GRAINED MODEL; ATOM FORCE-FIELD; MECHANICAL-PROPERTIES; NETWORK FORMATION; COMPUTER-SIMULATION;

D O I：

10.1002/polb.23489

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

This article reviews the field of molecular simulations of thermoset polymers. This class of polymers is of interest in applications ranging from structural components for aerospace to electronics packaging and predictive simulations of their response is playing an increasing role in understanding the molecular origin of their properties and complementing experiments in the search for tailored materials for specific applications. It focuses on modeling and simulation of the process of curing to predict the molecular structure of these polymers and their thermomechanical response by all-atom molecular dynamics simulations. Results from Monte Carlo and coarse-grained simulations are briefly summarized. (c) 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015, 53, 103-122

引用

页码：103 / 122

页数：20

共 191 条

[1] Stresses during thermoset cure [J].