Molecular simulations of nitrogen adsorption in pure silica MCM-41 materials

被引：26
作者：
Carvalho, AJP
Ferreira, T
Candeias, AJE
Ramalho, JPP
机构：
[1] Univ Evora, Dept Quim Evora, P-7002554 Evora, Portugal
[2] Univ Evora, Ctr Quim Evora, P-7002554 Evora, Portugal
[3] Ctr Fis Teor & Computac, P-1649003 Lisbon, Portugal
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 729卷 / 1-2期
关键词：
grand canonical Monte Carlo; MCM-41; nitrogen adsorption;
D O I：
10.1016/j.theochem.2005.01.057
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：
Nitrogen adsorption isotherms in infinite hexagonal shaped silica nanopores were obtained by Grand Canonical Monte Carlo simulations and compared with experimental isotherms of this adsorptive on highly regular MCM-41 pure silica materials. The influence of surface irregularity and pore size was analysed. The results indicate that the nitrogen adsorption in MCM-41 is well described by a model using Lennard-Jones N-2 spheres and amorphous hexagonal shaped pores. (c) 2005 Elsevier B.V. All rights reserved.
引用
收藏
页码：65 / 69
页数：5
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