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MONTE-CARLO SIMULATION OF THE EQUILIBRIUM PARTITIONING OF CHAIN FLUIDS BETWEEN A BULK AND A PORE

被引：58
作者：
YETHIRAJ, A
HALL, CK
机构：
[1] Department of Chemical Engineering, The North Carolina State University, Raleigh, NC
来源：
MOLECULAR PHYSICS | 1991年 / 73卷 / 03期
关键词：
D O I：
10.1080/00268979100101351
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A new simulation method is presented that enables the simulation of a molecular fluid in a small pore that is in equilibrium with a bulk fluid. The simulation cell consists of a small pore that is physically connected to a bulk well. The total number of molecules, the total volume, and the temperature are kept constant. The method is tested by comparing simulation results for the density profile of hard spheres in the pore to a profile obtained from a grand canonical ensemble simulation at a chemical potential corresponding to the density in the bulk well. Results for the adsorption of 4-mers and 8-mers (modelled as a pearl-necklace of freely-jointed hard spheres) are presented.
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页码：503 / 515
页数：13
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