Molecular dynamics simulation of water confined in zeolites

被引：0
|
作者：
Demontis, P [1 ]
Stara, G [1 ]
Suffritti, GB [1 ]
机构：
[1] Univ Sassari, Dipartimento Chim, Via Vienna 2, I-07100 Sassari, Italy
来源：
IMPACT OF ZEOLITES AND OTHER POROUS MATERIALS ON THE NEW TECHNOLOGIES AT THE BEGINNING OF THE NEW MILLENNIUM, PTS A AND B | 2002年 / 142卷
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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：
Extended nanosecond scale MD simulations of water in bikitaite, silicalite and natrolite are illustrated. These systems are representative of different kinds of absorption of water in zeolites: hydrogen-bonded linear chains of water moleculars (bikitaite), water in hydrophobic materials (silicalite) and water molecules held in fixed ordered positions (natrolite). Results are in fine with the experimental results and with Car-Parrinello simulations, when available. The different microscopic behaviour of water in each considered zeolite is discussed.
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页码：1931 / 1938
页数：8
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