| 无盐聚电解质溶液的分子热力学模型 |
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| 引用本文： | 蔡钧,刘洪来,胡英.无盐聚电解质溶液的分子热力学模型[J].高等学校化学学报,2000,21(1):130-132. |
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| 作者姓名： | 蔡钧 刘洪来 胡英 |
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| 作者单位： | 华东理工大学化学系, 上海 200237 |
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| 基金项目： | 国家自然科学基金! (批准号 :2 9876 0 0 6 )，教育部博士点专项科研基金! (批准号 :96 0 2 510 9)资助 . |
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| 摘 要： | 聚电解质在水处理和胶体领域应用广泛 ,在生物系统中 ,蛋白质和 DNA等均是聚电解质 .文献中已发表了不少聚电解质溶液的理论和模型 ,如基于柱型胞腔模型的 Poison- Boltzmann( PB)方程理论1]及其改进型 ( MPB) 2 ] 、Manning反离子凝聚理论 3 ] 、积分方程理论 4] 及适合于工程应用的半经验模型 5 ]等 ,但离工程实际应用的要求还相差较远 .最近 ,姜建文等 6]建立的分子热力学模型 ,其预测结果与 MD模拟数据非常吻合 .本文在此基础上进一步考虑聚离子与反离子间的缔合作用 ,可以在中高浓度范围内很好地关联实验数据 .1 模 型…
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| 关 键 词： | 聚电解质 分子热力学 缔合 渗透系数 活度系数 |
| 收稿时间： | 1999-01-25 |
| 修稿时间： | 1999-01-25 |
Molecular Thermodynamic Model of Polyelectrolyte Solutions Without Adding Salt |
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| CAI Jun,LIU Hong-Lai,HU Ying.Molecular Thermodynamic Model of Polyelectrolyte Solutions Without Adding Salt[J].Chemical Research In Chinese Universities,2000,21(1):130-132. |
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| Authors: | CAI Jun LIU Hong-Lai HU Ying |
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| Institution: | Department of Chemistry, East China University of Science and Technology, Shanghai 200237, China |
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| Abstract: | A molecular thermodynamic model for polyelectrolyte solutions without the added salt has been developed in this work. It includes three contributions. The first term is the contribution from the mixture of charged hard spheres which is determined by using Blum′s MSA model. The second term is that from bonding of polyion segments which is calculated through two-particle cavity correlation function accounting for the correlation in the nearest-neighbour segments of polyion. The third term accounts for the stickiness between the polyion and its counterions beyond the territorial binding. Thermodynamic properties of polyelectrolyte solution can be described satisfactorily. |
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| Keywords: | Polyelectrolyte Molecular thermodynamics Sticky Osmotic coefficient Activity coefficient |
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