Incorporating Chemical Reactions in Dissipative Particle Dynamics Simulations

被引：6
|
作者：
Liu, Hong [1 ]
Li, Hui [1 ]
Lu, Zhong-Yuan [1 ]
机构：
[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China
来源：
PROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE (ICCS) | 2011年 / 4卷
关键词：
dissipative particle dynamics; reaction; polydispersity; POLYMER BRUSHES; DENSITY; KINETICS; FORCES; CHAINS;
D O I：
10.1016/j.procs.2011.04.108
中图分类号：
TP301 [理论、方法];
学科分类号：
081202 ;
摘要：
We introduce a reaction model combining with dissipative particle dynamics to study the chemical reactions in polymer systems at mesoscopic level. In this model, we employ an idea of reaction probability to control the whole process of chemical reactions. We apply this model on the study of surface initiated polymerization and the network structure of typical epoxy resin systems. This method can be further modified to study different kinds of chemical reactions at mesoscopic scale.
引用
收藏
页码：1021 / 1028
页数：8
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