| Description of the Structure and Properties of Atactic Polystyrene Melt Using Integral Equation Theory |
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| 引用本文： | 赵磊 李以圭 仲崇立. Description of the Structure and Properties of Atactic Polystyrene Melt Using Integral Equation Theory[J]. 中国化学, 2007, 25(12): 1904-1910. DOI: 10.1002/cjoc.200790351 |
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| 作者姓名： | 赵磊 李以圭 仲崇立 |
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| 作者单位： | [1]China National Chemical Corporation, Beijing 100080, China [2]Department of Chemical Engineering, Beijing University of Chemical Technology, Beijng 100029, China |
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| 基金项目： | Project supported by the the National Natural Foundation of China （Nos. 20476003 and 20676004） and the Specialized Research Fund for the Doctoral Program of Higher Education of China （No. 20040010002）. |
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| 摘 要： | The polymer reference interaction site model （PRISM） integral equation theory was used to describe the structure and thermodynamic properties of atactic polystyrene （aPS） melt, in which the monomer of aPS is represented with an eight-site model to characterize its microstructure. The intramolecular structure factors needed in the PRISM calculations were obtained from single chain MD simulations. The calculated results indicate that the results by the integral equation method agrees well with experiments, and can reflect the fine microscopic structure of real aPS melt. This work shows that the PRISM theory is a powerful tool for investigating the structure and properties of complex polymers.
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| 关 键 词： | 微分方程 聚苯乙烯 不规则性 分子关联功能 化学构造 |
| 收稿时间： | 2006-10-27 |
| 修稿时间： | 2007-08-20 |
Description of the Structure and Properties of Atactic Polystyrene Melt Using Integral Equation Theory |
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| ZHAO, Lei LI, Yi-Gui ZHONG, Chong-Li. Description of the Structure and Properties of Atactic Polystyrene Melt Using Integral Equation Theory[J]. Chinese Journal of Chemistry, 2007, 25(12): 1904-1910. DOI: 10.1002/cjoc.200790351 |
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| Authors: | ZHAO Lei LI Yi-Gui ZHONG Chong-Li |
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| Affiliation: | 1. Fax: 0086‐010‐82677637;2. Department of Chemical Engineering, Beijing University of Chemical Technology, Beijng 100029, China |
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| Abstract: | The polymer reference interaction site model (PRISM) integral equation theory was used to describe the structure and thermodynamic properties of atactic polystyrene (aPS) melt, in which the monomer of aPS is represented with an eight‐site model to characterize its microstructure. The intramolecular structure factors needed in the PRISM calculations were obtained from single chain MD simulations. The calculated results indicate that the results by the integral equation method agrees well with experiments, and can reflect the fine microscopic structure of real aPS melt. This work shows that the PRISM theory is a powerful tool for investigating the structure and properties of complex polymers. |
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| Keywords: | integral equation theory atactic polystyrene melt intermolecular correlation function intramolecular structure factor |
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