A study of chemical reactions in coarse-grained simulations
Hong LIU 1Zhongyuan LU1
作者信息
- 1. State Key Laboratory of Theoretical and Computational Chemistry,Insttute of Theoretical Chemistry, Jilin University, Changchun 130023,China
- 折叠
Abstract
We introduce a reaction model for use in coarse-grained simulations to study the chemical reactions in polymer systems at mesoscopic level.In this model,we employ an idea of reaction probability in control of the whole process of chemical reactions.This model has been successfully applied to the studies of surface initiated polymerization process and the network structure formation of typical epoxy resin systems.It can be further modified to study different kinds of chemical reactions at mesoscopic scale.
Key words
coarse-grained simulation/reaction probability/surface initiated polymerization/curing reaction引用本文复制引用
出版年
2011
NETL
NSTL
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