Thermodynamic study of water intrusion in hydrophobic zeolites by Monte Carlo simulations

被引：0
|
作者：
Cailliez, Fabien [1 ]
Desbiens, Nicolas
Boutin, Anne
Demachy, Isabelle
Trzpit, Mickael
Soulard, Michel
Patarin, Joel
Fuchs, Alain H. [1 ]
机构：
[1] Ecole Natl Super Chim Paris, 11 Rue Pierre & Marie Curie, F-75005 Paris, France
来源：
ZEOLITES AND RELATED MATERIALS: TRENDS, TARGETS AND CHALLENGES, PROCEEDINGS OF THE 4TH INTERNATIONAL FEZA CONFERENCE | 2008年 / 174卷
关键词：
Monte Carlo; Zeolites; Water; Density;
D O I：
暂无
中图分类号：
O69 [应用化学];
学科分类号：
081704 ;
摘要：
We have used Grand Canonical Monte Carlo simulations to study the intrusion of water into various hydrophobic siliceous zeolites. After having tested our methods with silicalite-1, we have extended our study to various zeolites. It appears that contrary to simple fluids such as nitrogen, confinement has a great impact on the density of water. We observed that water confined in hydrophobic nanoporous solids is strongly depleted, and that this phenomenon is sensitive to the topology of the pores.
引用
收藏
页码：683 / 688
页数：6
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