Premium
What does zeolitic water look like?: Modelization by molecular dynamics simulations
Author(s) -
Leherte Laurence,
Andre JeanMarie,
Derouane Eric G.,
Vercauteren Daniel P.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560420511
Subject(s) - molecular dynamics , monte carlo method , molecule , liquid water , ferrierite , chemical physics , statistical physics , computational chemistry , water model , confined water , chemistry , physics , materials science , thermodynamics , molecular sieve , mathematics , organic chemistry , statistics , adsorption
In 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.