Research Progress on Molecular Simulation in Compatibility of Polymer Blends
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摘要: 本文简要介绍了分子模拟方法和分子动力学方法。着重从分子动力学模拟角度介绍如何模拟聚合物共混相容性的方法,引入了溶解度参数和Huggins-Flory相互作用参数的概念以及分子动力学模拟的具体方法。文章综述了分子动力学模拟在研究聚合物共混相容性的国内外的现状及应用;并对分子动力学模拟的发展趋势作了展望。
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关键词:
- 相容性 /
- 溶解度参数 /
- Huggins-Flory相互作用参数 /
- 分子动力学
Abstract: In this paper,the methods of molecular simulation and molecular dynamics simulation were introduced.The simulation of the compatibility of polymer blends from the perspective of molecular modeling was emphasized,and the theories of solubility parameter and Huggins-Flory parameter were described in detail.Then the actuality and application of molecular simulation study of polymer blends at home and aboard were narrated and summed up.Finally,molecular modeling trends were also prospected.-
Key words:
- Compatibility /
- Solubility parameter /
- Huggins-Flory parameter /
- Molecular dynamics
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