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与带电硬壁接触的带电链状粒子和球形抗衡离子的流体混合物的密度泛函理论:吸附、双层电容和零电荷点。

Density-functional theory for fluid mixtures of charged chain particles and spherical counterions in contact with charged hard wall: Adsorption, double layer capacitance, and the point of zero charge.

作者信息

Pizio O, Bucior K, Patrykiejew A, Sokołowski S

机构信息

Instituto de Química de la Universidad Nacional Autonoma de Mexico (UNAM), Coyoacán 04510, México, D.F., Mexico.

出版信息

J Chem Phys. 2005 Dec 1;123(21):214902. doi: 10.1063/1.2128701.

Abstract

We consider a density-functional theory to describe nonuniform fluids composed of chain molecules, containing a charged segment each, and spherical counterions. The chain molecules are modeled as freely jointed chains of hard spheres, the counterions are oppositely charged spheres of the same diameter as all segments of chain molecules. The theory is applied to study the structure of adsorbed layers, the excess adsorption isotherms, the capacitance of the double layer, and the potential of the zero charge. We show that all electric properties are strongly dependent on the length of the chain molecules. Moreover, these properties are also dependent on the position of the charged segment in the chain.

摘要

我们考虑一种密度泛函理论,用于描述由链状分子组成的非均匀流体,每个链状分子包含一个带电片段以及球形抗衡离子。链状分子被建模为硬球的自由连接链,抗衡离子是与链状分子所有片段直径相同的带相反电荷的球体。该理论被应用于研究吸附层的结构、过量吸附等温线、双层电容以及零电荷电势。我们表明,所有电学性质都强烈依赖于链状分子的长度。此外,这些性质还依赖于链中带电片段的位置。

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