TY - JOUR
T1 - Effects of Long-Range Interactions in Zeolites-Like Systems
T2 - Dynamical Behavior of Water in Ferrierite From Molecular Dynamics Simulation
AU - Leherte, Laurence
AU - Andre, Jean-Marie
AU - Vercauteren, Daniel
AU - Derouane, E.G.
AU - Lie, G.C.
AU - Clementi, Enrico
N1 - Copyright 2010 Elsevier B.V., All rights reserved.
PY - 1989/1/1
Y1 - 1989/1/1
N2 - The Ewald Summation technique is applied to compute the Coulombic expression of an empirical water-ferrierite pair potential utilized for Molecular Dynamics simulations including long-range electrostatic interactions. The trajectories of 33 water molecules inside 4 unit cells (11% of free capacity) created in the phase space allow the calculation at room temperature of energetic and dynamical properties as time-averages and of frequency spectrum characterizing the translational and reorientational molecular motions inside the framework. © 1989.
AB - The Ewald Summation technique is applied to compute the Coulombic expression of an empirical water-ferrierite pair potential utilized for Molecular Dynamics simulations including long-range electrostatic interactions. The trajectories of 33 water molecules inside 4 unit cells (11% of free capacity) created in the phase space allow the calculation at room temperature of energetic and dynamical properties as time-averages and of frequency spectrum characterizing the translational and reorientational molecular motions inside the framework. © 1989.
UR - http://www.scopus.com/inward/record.url?scp=45949095162&partnerID=8YFLogxK
U2 - 10.1016/S0167-2991(08)61964-3
DO - 10.1016/S0167-2991(08)61964-3
M3 - Article
VL - 49
SP - 773
EP - 783
JO - Studies in surface science and catalysis
JF - Studies in surface science and catalysis
ER -