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A study of chemical reactions in coarse-grained simulations

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Frontiers of Chemistry in China

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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Authors and Affiliations

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, China

    Hong Liu & Zhongyuan Lu

Authors
  1. Hong Liu
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  2. Zhongyuan Lu
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Correspondence to Zhongyuan Lu.

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Liu, H., Lu, Z. A study of chemical reactions in coarse-grained simulations. Front. Chem. China 6, 300–309 (2011). https://doi.org/10.1007/s11458-011-0252-7

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  • DOI: https://doi.org/10.1007/s11458-011-0252-7

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