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柱状狭缝形孔中吸附的密度泛函理论

Density functional theory of adsorption in pillared slit-like pores.

作者信息

Sokołowska Z, Sokołowski S

机构信息

Institute of Agrophysics, Polish Academy of Sciences, 20290 Lublin, Doświadczalna 4, Poland.

出版信息

J Colloid Interface Sci. 2007 Dec 15;316(2):652-9. doi: 10.1016/j.jcis.2007.08.059. Epub 2007 Aug 31.

Abstract

We propose a density functional theory to describe adsorption of Lennard-Jones fluid in pillared slit like pores. Specifically, the pillars are built of chains that are bonded by their ends to the opposite pore walls. The approach we propose combines theory of quenched-annealed systems and theory of nonuniform fluids involving chain molecules. We compare the results of theoretical predictions with grand canonical ensemble Monte Carlo simulations and compute theoretical capillary condensation phase diagrams for several model systems.

摘要

我们提出一种密度泛函理论来描述 Lennard-Jones 流体在柱状狭缝状孔隙中的吸附。具体而言,这些柱子由链构成,链的两端与相对的孔壁相连。我们提出的方法将淬火退火系统理论与涉及链状分子的非均匀流体理论相结合。我们将理论预测结果与巨正则系综蒙特卡罗模拟进行比较,并计算了几个模型系统的理论毛细管凝聚相图。

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