TY - JOUR
T1 - What Does Zeolitic Water Look Like? Modelization by Molecular Dynamics Simulations
AU - Leherte, Laurence
AU - Andre, Jean-Marie
AU - Derouane, Eric G.
AU - Vercauteren, Daniel P.
PY - 1992
Y1 - 1992
N2 - 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. Copyright © 1992 John Wiley & Sons, Inc.
AB - 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. Copyright © 1992 John Wiley & Sons, Inc.
UR - http://www.scopus.com/inward/record.url?scp=84990634597&partnerID=8YFLogxK
U2 - 10.1002/qua.560420511
DO - 10.1002/qua.560420511
M3 - Article
SN - 0020-7608
VL - 42
SP - 1291
EP - 1326
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 5
ER -