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Grand canonical Monte Carlo investigation of water adsorption in heulandite-type zeolites

被引：20
作者：
Channon, YM
Catlow, CRA
Gorman, AM
Jackson, RA
机构：
[1] UCL Royal Inst Great Britain, Davy Faraday Res Lab, London W1X 4BS, England
[2] Mol Simulat Inc, San Diego, CA 92121 USA
[3] Univ Keele, Dept Chem, Keele ST5 5BG, Staffs, England
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 1998年 / 102卷 / 21期
关键词：
D O I：
10.1021/jp980483h
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：
The grand canonical Monte Carlo technique has been employed to investigate the sorption sites of water molecules in heulandite-type zeolites. The results obtained reveal low-energy regions for the adsorption of water and provide detailed models for the interactions between the water molecules, extraframework cations, and the framework.
引用
收藏
页码：4045 / 4048
页数：4
相关论文
共 19 条
[1]  
Allen M. P., 1987, Computer Simulation of Liquids, DOI DOI 10.1093/OSO/9780198803195.001.0001
[2]   Location and conformation of N-alkanes in zeolites: An analysis of configurational-bias Monte Carlo calculations [J].
Bates, SP ;
vanWell, WJM ;
vanSanten, RA ;
Smit, B .
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (44) :17573-17581
[3]   Energetics of n-alkanes in zeolites: A configurational-bias Monte Carlo investigation into pore size dependence [J].
Bates, SP ;
vanWell, WJM ;
vanSanten, RA ;
Smit, B .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, 118 (28) :6753-6759
[4]  
Catlow C. R. A, 1992, MODELLING STRUCTURE
[5]  
Channon YM, 1995, STUD SURF SCI CATAL, V97, P117
[6]   STRUCTURE AND ENERGETICS OF LIGAND-BINDING TO PROTEINS - ESCHERICHIA-COLI DIHYDROFOLATE REDUCTASE TRIMETHOPRIM, A DRUG-RECEPTOR SYSTEM [J].
DAUBEROSGUTHORPE, P ;
ROBERTS, VA ;
OSGUTHORPE, DJ ;
WOLFF, J ;
GENEST, M ;
HAGLER, AT .
PROTEINS-STRUCTURE FUNCTION AND GENETICS, 1988, 4 (01) :31-47
[7]  
HEINZINGER K, 1989, COMPUTER MODELLING F, P357
[8]   ADSORPTION OF WATER ON ZSM5 ZEOLITES [J].
JENTYS, A ;
WARECKA, G ;
DEREWINSKI, M ;
LERCHER, JA .
JOURNAL OF PHYSICAL CHEMISTRY, 1989, 93 (12) :4837-4843
[9]   CLINOPTILOLITE - DISTRIBUTION OF POTASSIUM ATOMS AND ITS ROLE IN THERMAL-STABILITY [J].
KOYAMA, K ;
TAKEUCHI, Y .
ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 1977, 145 (3-4) :216-239
[10]   MOLECULAR-DYNAMICS SIMULATION STUDIES OF ZEOLITE-A .3. STRUCTURE AND DYNAMICS OF NA+ IONS AND WATER-MOLECULES IN A RIGID ZEOLITE-A [J].
LEE, SH ;
MOON, GK ;
CHOI, SG ;
KIM, HS .
JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (06) :1561-1569
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