What does zeolitic water look like?: Modelization by molecular dynamics simulations

Publisher： John Wiley & Sons Inc

E-ISSN： 1097-461x|42|5|1291-1326

ISSN： 0020-7608

Source： INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (ELECTRONIC), Vol.42, Iss.5, 1992-06, pp. : 1291-1326

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Abstract

AbstractIn this paper, we present Monte Carlo and molecular dynamics simulations of water molecules inside a ferrierite‐type framework. Detailed analyses of the energetic, structural, and dynamical properties are carried out and compared with liquid water results in order to study the influence of the framework on the physisorbed water molecules.

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