|
篇目详细内容 |
|
【篇名】 |
A study of chemical reactions in coarse-grained simulations |
|
【刊名】 |
Frontiers of Chemistry in China |
|
【刊名缩写】 |
Front. Chem. China |
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【ISSN】 |
1673-3495 |
|
【EISSN】 |
1673-3614 |
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【DOI】 |
10.1007/s11458-011-0252-7 |
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【出版社】 |
Higher Education Press and Springer-Verlag Berlin
Heidelberg |
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【出版年】 |
2011 |
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【卷期】 |
6
卷4期 |
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【页码】 |
300-309
页,共
10
页 |
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【作者】 |
Hong LIU;
Zhongyuan LU;
|
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【关键词】 |
coarse-grained simulation; reaction probability; surface initiated polymerization; curing reaction |
【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. |
