TY - JOUR
T1 - Effects of long-range interactions in zeolite-like systems
T2 - interaction energies and self-diffusion coefficient of water in ferrierite from molecular dynamics simulation
AU - Leherte, Laurence
AU - Andre, Jean-Marie
AU - Vercauteren, Daniel
AU - Derouane, E.G.
N1 - Copyright 2008 Elsevier B.V., All rights reserved.
PY - 1989/10/1
Y1 - 1989/10/1
N2 - In this contribution, we stress the importance of long-range electrostatic effects in the computation of interaction energies (iso-energy contour maps) and diffusional behavior (self-diffusion coefficient) of water molecules inside an infinite and periodic ferrierite system from configurational states of a limited size model. The calculated heat of adsorption and self-diffusion coefficient are close to the measured values. © 1989.
AB - In this contribution, we stress the importance of long-range electrostatic effects in the computation of interaction energies (iso-energy contour maps) and diffusional behavior (self-diffusion coefficient) of water molecules inside an infinite and periodic ferrierite system from configurational states of a limited size model. The calculated heat of adsorption and self-diffusion coefficient are close to the measured values. © 1989.
UR - http://www.scopus.com/inward/record.url?scp=0024960694&partnerID=8YFLogxK
M3 - Article
SN - 0304-5102
VL - 54
SP - 426
EP - 438
JO - Journal of Molecular Catalysis
JF - Journal of Molecular Catalysis
ER -