Monte Carlo simulation of n-alkane adsorption isotherms in carbon slit pores

被引：58
|
作者：
Severson, Benjamin L. [1 ]
Snurr, Randall Q. [1 ]
机构：
[1] Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA
来源：
JOURNAL OF CHEMICAL PHYSICS | 2007年 / 126卷 / 13期
基金：
美国国家科学基金会;
关键词：
D O I：
10.1063/1.2713097
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：
The single component adsorption of alkanes in carbon slit pores was studied using configurational-biased grand canonical Monte Carlo simulations. Wide ranges of temperature, pressure, alkane chain length, and slit height were studied to evaluate their effects on adsorption. Adsorption isotherms and density and orientation profiles were calculated. The behavior of long alkanes at high temperatures was found to be similar to short alkanes at lower temperatures. This suggests that the isotherms may be related through the Polanyi potential theory. (c) 2007 American Institute of Physics.
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页数：7
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