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
关键词：
D O I：
暂无
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.
引用
收藏
页码：1931 / 1938
页数：8
相关论文
共 50 条
  • [41] Molecular dynamics simulation of liquid water confined inside graphite channels:: Dielectric and dynamical properties
    Marti, J.
    Nagy, G.
    Guardia, E.
    Gordillo, M. C.
    JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (47) : 23987 - 23994
  • [42] Solvation force in confined molecular fluids using molecular dynamics simulation
    Das, SK
    Sharma, MM
    Schechter, RS
    JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (17) : 7122 - 7129
  • [43] Water Confined in Cylindrical Pores: A Molecular Dynamics Study
    Lerbret, Adrien
    Lelong, Gerald
    Mason, Philip E.
    Saboungi, Marie-Louise
    Brady, John W.
    FOOD BIOPHYSICS, 2011, 6 (02) : 233 - 240
  • [44] Adsorption of Water and Aromatics in Faujasite Zeolites: A Molecular Simulation Study
    Christèle Beauvais
    Anne Boutin
    Alain H. Fuchs
    Adsorption, 2005, 11 : 279 - 282
  • [45] Molecular dynamics studies of nanoconfined water in clinoptilolite and heulandite zeolites
    Ockwig, Nathan W.
    Cygan, Randall T.
    Criscenti, Louise J.
    Nenoff, Tina M.
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (06) : 800 - 807
  • [46] Monolayer spreading in confined immiscible fluids: A molecular dynamics simulation
    Qian, Tiezheng
    COMPUTERS & MATHEMATICS WITH APPLICATIONS, 2008, 55 (07) : 1554 - 1559
  • [47] Molecular Dynamics Simulation of Highly Confined Glassy Ionic Liquids
    Kritikos, Georgios
    Vergadou, Niki
    Economou, Ioannis G.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 120 (02) : 1013 - 1024
  • [48] Molecular dynamics simulation on flow behaviors of nanofluids confined in nanochannel
    Cui, Wenzheng
    Shen, Zhaojie
    Yang, Jianguo
    Wu, Shaohua
    CASE STUDIES IN THERMAL ENGINEERING, 2015, 5 : 114 - 121
  • [49] Molecular dynamics simulation of electrolyte solutions confined by calcite mesopores
    Santos, Mirella Simoes
    Castier, Marcelo
    Economou, Ioannis G.
    FLUID PHASE EQUILIBRIA, 2019, 487 : 24 - 32
  • [50] Molecular dynamics simulation of condensation on nanostructured surface in a confined space
    Li Li
    Pengfei Ji
    Yuwen Zhang
    Applied Physics A, 2016, 122
12345