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链状分子修饰的狭缝状孔中吸附的密度泛函描述:一种类柱撑材料的简单模型。

Density functional description of adsorption in slitlike pores modified with chain molecules: a simple model for pillaredlike materials.

作者信息

Matusewicz M, Patrykiejew A, Sokołowski S, Pizio O

机构信息

Department for the Modeling of Physico-Chemical Processes, Maria Curie-Skłodowska University, 20-031 Lublin, Poland.

出版信息

J Chem Phys. 2007 Nov 7;127(17):174707. doi: 10.1063/1.2780890.

Abstract

We propose a density functional theory to describe adsorption of Lennard-Jones fluid in slitlike pores modified by chain molecules. Specifically, the chains are bonded by their ends to the opposite pore walls, so they can form pillaredlike structure. Two models are studied. In the first model, the nonterminating segments of chains can change their configuration inside the pore upon adsorption of spherical species. In the second model, the chains configuration remains fixed, so that the system is similar to a nonuniform quenched-annealed mixture. We study capillary condensation of fluid species inside such modified pores and compare the results obtained for two models.

摘要

我们提出一种密度泛函理论,用于描述 Lennard-Jones 流体在由链状分子修饰的狭缝状孔中的吸附。具体而言,链通过其末端连接到相对的孔壁上,因此它们可以形成柱状结构。研究了两种模型。在第一个模型中,链的非终止段在球形物种吸附时可以在孔内改变其构型。在第二个模型中,链的构型保持固定,使得该系统类似于非均匀的淬火 - 退火混合物。我们研究了这种修饰孔内流体物种的毛细管凝聚,并比较了两种模型得到的结果。

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