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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/100/1147

Title: Novel computational chemistry approaches for studying physico-chemical properties of zeolite materials
Authors: MIYAMOTO, A
KOBAYASHI, Y
ELANANY, M
TSUBOI, H
KOYAMA, M
ENDOU, A
TAKABA, H
KUBO, M
DEL CARPIO, CA
SELVAM, P
Keywords: molecular-dynamics calculations
density-functional theory
quantum-chemistry
computer-graphics
bronsted acidity
simulation
membrane
separation
mixtures
benzene
Issue Date: 2007
Publisher: ELSEVIER SCIENCE BV
Citation: MICROPOROUS AND MESOPOROUS MATERIALS,101,324-333
Abstract: Computational chemistry has made tremendous impact on the development of zeolite materials. Molecular dynamics (MD), Monte Carlo (MC), quantum chemistry (QC), and quantum chemical molecular dynamics (QCMD) methods have been applied to the studies of diffusion processes, adsorption characteristics, catalytic reaction mechanism, synthesis processes, acidic properties, etc. in zeolite materials. However, these traditional approaches are not able to accommodate complicated realistic systems because of their approximations and of the limitation of calculation models. To establish a novel computational chemistry approach for exploring new physico-chemical properties of zeolite materials, we have developed a novel dual ensemble MID (DEMD) program and original tight-binding QCMD program, 'Colors'. The DEMD program can perform the permeation and separation dynamics simulation considering the gradient of chemical potential in a simulation cell. Colors program is over 5000 times faster than the traditional first-principles QCMD simulator. Hence, it enables us to employ more realistic large-scale models. Furthermore, we have also performed large-scale QC calculations based on the density functional theory (I)FT) with a whole unit cell model of a zeolite material considering the periodic boundary condition (PBC). In this review, we put forward the application of our novel theoretical approaches for studying physico-chemical properties of zeolite materials. (c) 2007 Elsevier Inc. All rights reserved.
URI: http://dx.doi.org/10.1016/j.micromeso.2006.12.025
http://dspace.library.iitb.ac.in/xmlui/handle/10054/14909
http://hdl.handle.net/100/1147
ISSN: 1387-1811
Appears in Collections:Proceedings papers

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