MOLECULAR-DYNAMICS CALCULATIONS AND MONTE-CARLO SIMULATION OF DIFFUSIVITIES IN AQUEOUS SYSTEMS - APPLICATION TO NITRATE REDUCTION ON BIMETAL CATALYST IMMOBILIZED IN POLY(VINYL ALCOHOL) HYDROGEL

Authors
FERGG F KEIL FJ
Citation
F. Fergg et Fj. Keil, MOLECULAR-DYNAMICS CALCULATIONS AND MONTE-CARLO SIMULATION OF DIFFUSIVITIES IN AQUEOUS SYSTEMS - APPLICATION TO NITRATE REDUCTION ON BIMETAL CATALYST IMMOBILIZED IN POLY(VINYL ALCOHOL) HYDROGEL, Computers & chemical engineering, 22, 1998, pp. 611-614
Citations number
23
Categorie Soggetti
Computer Science Interdisciplinary Applications","Engineering, Chemical","Computer Science Interdisciplinary Applications
Journal title
Computers & chemical engineering → ACNP
ISSN journal
00981354
Volume
22
Year of publication
1998
Supplement
S
Pages
611 - 614
Database
ISI
SICI code
0098-1354(1998)22:<611:MCAMSO>2.0.ZU;2-0
Abstract
Denitrification of drinking water in poly (vinyl alcohol) pellets by r eduction with the aid of hydrogen and Pd/Cu catalyst particles, which were immobilized inside the pellet, was modeled by the Stefan-Maxwell approach. Pure diffusivities of potassium nitrate were calculated usin g Molecular Dynamics. To obtain effective diffusion coefficients, the structure of a cryogel was first simulated by the ISING-model on a cub ic lattice. The diffusion coefficients then result-from the following lattice gas Monte Carlo simulation. (C) 1998 Published by Elsevier Sci ence Ltd. All rights reserved.