COMPUTER SIMULATION OF NITROGEN ADSORPTION ON A MOLECULAR MODEL OF ACTIVATED CARBON AND ITS COMPARISON WITH EXPERIMENT

被引：0
|
作者：
Albesa, Alberto G. [1 ]
机构：
[1] Univ Nacl La Plata, Fac Ciencias Exactas, Dept Quim, Inst Invest Fis Quim Teor & Aplicadas INIFTA, CC 16,Suc 4, RA-1900 La Plata, Buenos Aires, Argentina
来源：
AVANCES EN CIENCIAS E INGENIERIA | 2010年 / 1卷 / 02期
关键词：
activated Carbon; modeling; adsorption; simulation;
D O I：
暂无
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
A model of nanoporous carbon consisting of polyaromatic molecules with different number of rings is described, in order to get different basic structural units. The adsorption of nitrogen and the isosteric heat in these models are studied via Monte Carlo simulations. Nitrogen is described by the 1-centre Lennard-Jones model and its a pairwise potential of interaction potential is used. Specific areas of the substrates show a good correlation with data obtained experimentally, as well as simulated isotherms. The results show no significant effect on the size of aggregates (clusters) in the adsorption capacity or the isosteric heat, except in the case of smaller clusters, where an increase in isosteric heat is observed with higher loads.
引用
收藏
页码：47 / 58
页数：12
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