关于纳米级狭缝状孔中非加和对称混合物的分离：外消旋流体的一个简单模型。

On the separation of nonadditive symmetric mixtures in nanoscopic slitlike pores: A simple model for racemic fluids.

作者信息

Patrykiejew A, Sokołowski S, Pizio O

机构信息

Faculty of Chemistry, MCS University, 20031 Lublin, Poland.

出版信息

J Phys Chem B. 2005 Jul 28;109(29):14227-34. doi: 10.1021/jp048170b.

DOI:10.1021/jp048170b

PMID:16852786

Abstract

A grand canonical ensemble Monte Carlo simulation method is used to study the adsorption of nonadditive symmetric mixtures of Lennard-Jones spherical particles in nanoscopic slitlike pores. The walls of the pore are assumed to be formed by the parallel (100) planes of the model face centered cubic crystal of adjustable corrugation potential. It is demonstrated that depending on the nonadditivity effects in the mixture and the pore width the condensed phases formed inside the pore may have different structures. In particular, it is shown that the mixture may separate into layers containing only one component each and the stacking may depend on the pore width and properties of the mixture.

摘要

采用巨正则系综蒙特卡罗模拟方法，研究了纳米级狭缝状孔隙中 Lennard-Jones 球形粒子的非加和对称混合物的吸附情况。假设孔隙壁由具有可调起伏势的面心立方晶体模型的平行（100）平面构成。结果表明，根据混合物中的非加和效应以及孔隙宽度，孔隙内形成的凝聚相可能具有不同的结构。特别地，研究表明混合物可能分离成仅包含一种组分的层，且堆叠情况可能取决于孔隙宽度和混合物的性质。