| 分子动力学模拟聚电解质在聚苯乙烯微球表面的吸附 |
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| 引用本文： | 赵雯,张秋禹,陈涛,张军平,卢婷利,张宏.分子动力学模拟聚电解质在聚苯乙烯微球表面的吸附[J].材料科学与工程学报,2009(3). |
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| 作者姓名： | 赵雯 张秋禹 陈涛 张军平 卢婷利 张宏 |
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| 作者单位： | 西北工业大学生命科学院;西北工业大学理学院应用化学系; |
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| 摘 要： | 使用Materials Studio软件分别模拟阳离子聚电解质PDADMAC在PS微球表面和磺化PS微球表面的吸附。比较两个体系吸附平衡后的构型,发现PDADMAC可以更加舒展、均匀地吸附在磺化PS微球表面。并分别计算了PS-PDADMAC、磺化PS-PDADMAC体系的相互作用能,EPS-PDADMAC和EPS-SO3-PDADMAC的值分别在160kJ/mol和-90kJ/mol左右波动。模拟结果表明,PDADMAC在磺化PS微球表面吸附是一个自发过程,并且二者可以形成稳定的体系。
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| 关 键 词： | 分子动力学模拟 相互作用能 聚电解质 聚苯乙烯微球 |
Molecular Dynamics Simulation of Adsorption of Polyelectrolyte on the Polystyrene Microspheres |
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| ZHAO Wen,ZHANG Qiu-yu,CHEN Tao,ZHANG Jun-ping,LU Ting-li,ZHANG Hong.Molecular Dynamics Simulation of Adsorption of Polyelectrolyte on the Polystyrene Microspheres[J].Journal of Materials Science and Engineering,2009(3). |
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| Authors: | ZHAO Wen ZHANG Qiu-yu CHEN Tao ZHANG Jun-ping LU Ting-li ZHANG Hong |
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| Affiliation: | ZHAO Wen~1,ZHANG Qiu-yu~2,CHEN Tao~1,ZHANG Jun-ping~2,LU Ting-li~1,ZHANG Hong~1 |
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| Abstract: | Adsorptions of cation polyelectrolyte (PDADMAC) onto the polystyrene microspheres and sulfonated polystyrene microspheres were simulated by the Materials Studio software respectively. The configurations of the PDADMAC after adsorption balance were compared, which indicates that the absorbed PDADMAC molecular on the sulfonated polystyrene microspheres was unfolded and homogenous. Interaction energies corresponding to these two systems were also calculated. The values of E_ PS-PDADMAC and E_ PS-SO_3-PDADMAC a... |
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| Keywords: | molecular dynamics simulation interaction energy polyelectrolyte polystyrene microspheres |
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