A study of chemical reactions in coarse-grained simulations

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.

Keywords

coarse-grained simulation / reaction probability / surface initiated polymerization / curing reaction

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Acknowledgements

The authors would like to thank the support of the National Natural Science Foundation of China (Grant Nos. 21025416, 20974040, 50930001), and China Postdoctoral Science Foundation (Grant No. 20110491295).

RIGHTS & PERMISSIONS

2014 Higher Education Press and Springer-Verlag Berlin Heidelberg