Computational studies of the structural and transport properties of the cellulose-water-amine oxide system

Chadwick, Alan V., Catlow, C. Richard A., Morrison, Glenn (2002) Computational studies of the structural and transport properties of the cellulose-water-amine oxide system. Physical Chemistry Chemical Physics, 4 (14). pp. 3407-3414. ISSN 1463-9076. (doi:10.1039/b107346j) (Access to this publication is currently restricted. You may be able to access a copy if URLs are provided) (KAR id:9394)

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Official URL: http://www.rsc.org/publishing/journals/CP/article....

Abstract

The amine oxide species, which plays an important role in cellulose chemistry, has been studied using molecular orbital techniques. The results of these calculations have been used to generate and evaluate a new force-field for the amine oxide molecule which has been tested against high quality ab initio calculations. Long time scale molecular dynamics simulations on the cellulose water amine oxide system correctly predict many aspects of the behaviour of this complex tertiary system, especially with respect to the concentration dependence of its physical and transport properties and reveal new structural information.

Item Type:	Article
DOI/Identification number:	10.1039/b107346j
Subjects:	Q Science
Divisions:	Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User:	Alan Chadwick
Date Deposited:	17 Sep 2008 10:57 UTC
Last Modified:	05 Nov 2024 09:42 UTC
Resource URI:	https://kar.kent.ac.uk/id/eprint/9394 (The current URI for this page, for reference purposes)

University of Kent Author Information

Chadwick, Alan V..

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