Bryk P, Pizio O, Sokołowski S
Department for the Modelling of Physico-Chemical Processes, Faculty of Chemistry UMCS, Lublin, Poland.
J Chem Phys. 2005 May 1;122(17):174906. doi: 10.1063/1.1888425.
We propose a microscopic density functional theory to describe nonuniform ionic fluids composed of chain molecules with charged "heads" 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 based on the approach of Yu and Wu [J. Chem. Phys. 117, 2368 (2002)] of adsorption of chain molecules and on theory of adsorption of electrolytes [O. Pizio, A. Patrykiejew, and S. Sokolowski, J. Chem. Phys. 121, 11957 (2004)]. As an application of the proposed formalism we investigate the structure and adsorption of fluids containing segments of different length in a slitlike pore.
我们提出一种微观密度泛函理论，用于描述由带电荷“头部”的链状分子和球形抗衡离子组成的非均匀离子流体。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链节直径相同的带相反电荷的球体。该理论基于Yu和Wu [《化学物理杂志》117, 2368 (2002)] 的链状分子吸附方法以及电解质吸附理论 [O. Pizio, A. Patrykiejew, 和S. Sokolowski, 《化学物理杂志》121, 11957 (2004)]。作为所提出形式体系的一个应用，我们研究了在狭缝状孔隙中含有不同长度链节的流体的结构和吸附。
