Water condensation in hydrophobic silicalite-1 zeolite: A molecular simulation study

被引：117

作者：

Desbiens, N

Boutin, A

Demachy, I

机构：

[1] CNRS, UMR 8000, Chim Phys Lab, F-91405 Orsay, France

[2] Univ Paris 11, F-91405 Orsay, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2005年 / 109卷 / 50期

关键词：

D O I：

10.1021/jp054168o

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：

We report grand canonical Monte Carlo simulations of the gas and liquid phase adsorption of water in silicalite-1 zeolite. Simple but effective models and simulation methods, found useful for studying gas adsorption in nanoporous materials, have been extended to describe the intrusion/extrusion cycle of water in this hydrophobic solid, The picture of water confined to hydrophobic spaces of nanoscopic dimensions that emerges from this stud), is one of a strongly depleted and highly inhomogeneous fluid.

引用

收藏

页码：24071 / 24076

页数：6

相关论文

共 76 条

[1] Molecular dynamics investigation of water permeation through nanopores [J].

Allen, R ;

Hansen, JP ;

Melchionna, S .

JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (07) :3905-3919

[2] Adsorption of water and aromatics in faujasite zeolites: a molecular simulation study [J].

Beauvais, C ;

Boutin, A ;

Fuchs, AH .

ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY, 2005, 11 (Suppl 1) :279-282

[3] Adsorption of water in zeolite sodium-faujasite - A molecular simulation study [J].

Beauvais, C ;

Boutin, A ;

Fuchs, AH .

COMPTES RENDUS CHIMIE, 2005, 8 (3-4) :485-490

[4] A numerical evidence for nonframework cation redistribution upon water adsorption in faujasite zeolite [J].

Beauvais, C ;

Boutin, A ;

Fuchs, AH .

CHEMPHYSCHEM, 2004, 5 (11) :1791-1793

[5] The charge-density distribution, its multipole refinement and the antiferromagnetic structure of dioptase, Cu6[Si6O18]•6H2O [J].

Belokoneva, EL ;

Gubina, YK ;

Forsyth, JB ;

Brown, PJ .

PHYSICS AND CHEMISTRY OF MINERALS, 2002, 29 (06) :430-438

[6] MOLECULAR STATISTICAL CALCULATION OF THERMODYNAMIC ADSORPTION CHARACTERISTICS OF ZEOLITES USING ATOM-ATOM APPROXIMATION .1. ADSORPTION OF METHANE BY ZEOLITE NAX [J].

BEZUS, AG ;

KISELEV, AV ;

LOPATKIN, AA ;

DU, PQ .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1978, 74 :367-379

[7] Engineering a molecular model for water phase equilibrium over a wide temperature range [J].

Boulougouris, GC ;

Economou, IG ;

Theodorou, DN .

JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (06) :1029-1035

[8] SIMULATIONS OF THE STRUCTURE AND THERMODYNAMIC PROPERTIES OF WATER AT HIGH-PRESSURES AND TEMPERATURES [J].

BRODHOLT, J ;

WOOD, B .

JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 1993, 98 (B1) :519-536

[9] Formation of low-density water clusters in the silicalite-1 cage: A molecular dynamics study [J].

Bussai, C ;

Fritzsche, S ;

Haberlandt, R ;

Hannongbua, S .

JOURNAL OF PHYSICAL CHEMISTRY B, 2003, 107 (45) :12444-12450

[10] Spontaneous nucleation and growth of pure silica zeolite-beta free of connectivity defects [J].

Camblor, MA ;

Corma, A ;

Valencia, S .

CHEMICAL COMMUNICATIONS, 1996, (20) :2365-2366

← 1 2 3 4 5 6 7 8 →