Molecular Thermodynamics Model and Molecular Dynamics Simulation of Polyampholyte Solutions

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (3): 247-252. Previous Articles Next Articles

两性聚电解质溶液的分子热力学模型和分子动力学模拟

冯剑, 刘洪来, 胡英

华东理工大学化学系, 化学工程国家重点实验室, 上海, 200237

投稿日期:2003-08-07 修回日期:2003-11-10 发布日期:2014-01-26
通讯作者: 刘洪来,E-mail:hlliu@ecust.edu.cn E-mail:hlliu@ecust.edu.cn
基金资助:
国家自然科学基金(Nos.20025618,20236010)和上海市教委资助项目.

Molecular Thermodynamics Model and Molecular Dynamics Simulation of Polyampholyte Solutions

FENG Jian, LIU Hong-Lai, HU Ying

State Key Laboratory of Chemical Engineering, Department of Chemistry, East China University of Science and Technology, Shanghai 200237

Received:2003-08-07 Revised:2003-11-10 Published:2014-01-26

Abstract

Polyelectrolyte or polyampholyte solutions are modeled as freely tangent-jointed, charged hard-sphere chains and corresponding counterions in a continuum medium with permitivity. A molecular thermodynamic model is then derived from statistical mechanic theory for chemical association. Using molecular dynamics (MD) simulation considering viscous force from solvent and stochastic force from heat-bath, the osmotic coefficients of polyelectrolyte and polyampholyte solutions are obtained. The predicted osmotic coefficients by the molecular thermodynamic model are agreed with those by MD simulation for the homogeneous polyelectrolyte solutions and for polyampholyte solutions. However, the predicted results by theoretical model have some divergence for the heterogeneous polyelectrolyte solutions with different segment diameters of polyion, which shows that the molecular thermodynamic model of polyelectrolyte solutions should be farther improved. The predicted results for the osmotic coefficient of polyampholyte solution are better than the results of polyelectrolyte solution.

Key words: polyelectrolyte, polyampholyte, molecular thermodynamic model, molecular dynamic simulation

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FENG Jian, LIU Hong-Lai, HU Ying. Molecular Thermodynamics Model and Molecular Dynamics Simulation of Polyampholyte Solutions[J]. Acta Chimica Sinica, 2004, 62(3): 247-252.

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两性聚电解质溶液的分子热力学模型和分子动力学模拟

Molecular Thermodynamics Model and Molecular Dynamics Simulation of Polyampholyte Solutions

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