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A Comment on the flexibility of framework in molecular dynamics simulations of zeolites

Demontis, Pierfranco and Suffritti, Giuseppe Baldovino (2009) A Comment on the flexibility of framework in molecular dynamics simulations of zeolites. Microporous and Mesoporous Materials, Vol. 125 (1-2), p. 160-168. ISSN 1387-1811. Article.

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DOI: 10.1016/j.micromeso.2009.03.032

Abstract

The use of the framework flexibility in molecular dynamics (MD) computer simulation of zeolites and related materials is discussed in detail and from different perspectives. Once ascertained that a flexible framework is needed to ensure, in the micro-canonical ensemble, the exact, in principle, conservation of linear momentum of the simulated system, the practical effects of keeping the framework fixed on several simulated quantities and processes are described. In particular, the diffusivity, the activated processes, the framework deformations and the approximations arising from using classical instead of quantum mechanics are considered.

Item Type:Article
ID Code:2410
Status:Published
Refereed:Yes
Uncontrolled Keywords:Molecular dynamics, zeolite framework, diffusion, heat bath effect
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:002 Altri enti e centri di ricerca del Nord Sardegna > INSTM-Consorzio Interuniversitario Nazionale per la Scienza e la Tecnologia dei Materiali, Unità di ricerca di Sassari
001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:Elsevier
ISSN:1387-1811
Deposited On:23 Apr 2010 11:04

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