A study of chemical reactions in coarse-grained simulations  

作　　者：Hong LIU Zhongyuan LU 

机构地区：[1]State Key Laboratory of Theoretical and Computational Chemistry,Institute of Theoretical Chemistry,Jilin University,Changchun 130023,China

出　　处：《Frontiers of Chemistry in China》2011年第4期300-309,共10页中国化学前沿（英文版）

基　　金：the support of the National Natural Science Foundation of China(Grant Nos.21025416,20974040,50930001);China Postdoctoral Science Foundation(Grant No.20110491295).

摘　　要：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.

关 键 词：coarse-grained simulation reaction probabili-ty surface initiated polymerization curing reaction 

分 类 号：O62[理学—有机化学]