A study of chemical reactions in coarse-grained simulations |
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| Authors: | Hong Liu Zhongyuan Lu |
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| Institution: | 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, China
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| 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. |
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| Keywords: | coarse-grained simulation reaction probability surface initiated polymerization curing reaction |
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