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Prediction of adsorption equilibria of water-methanol mixtures in zeolite NaA by molecular simulation

被引：31
|
作者：
Kristof, T.
Csanyi, E.
Rutkai, G.
Merenyi, L.
机构：
[1] Pannon Univ, Dept Phys Chem, H-8201 Veszprem, Hungary
[2] Eotvos Lorand Geophys Inst, H-1145 Budapest, Hungary
来源：
MOLECULAR SIMULATION | 2006年 / 32卷 / 10-11期
基金：
匈牙利科学研究基金会;
关键词：
mixture adsorption; molecular simulation; selectivity; zeolite;
D O I：
10.1080/08927020600934179
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：
Predictions for the adsorption of mixtures of water and methanol in zeolite NaA are reported. The pressure dependence of the adsorption properties such as equilibrium amounts of adsorption and isosteric heats of adsorption are calculated at 378 K by molecular simulations using effective pair potential models. These data are also determined for the adsorption from liquid mixtures. The models predict selectivity inversion in the investigated range of pressure. The change in adsorption ratios can partly be explained by the structural characteristics of the system.
引用
收藏
页码：869 / 875
页数：7
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