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

Chadwick, Alan V. and Catlow, C. Richard A. and 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. (Access to this publication is restricted)

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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
Subjects: Q Science
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences > Functional Materials Group
Faculties > Science Technology and Medical Studies > School of Physical Sciences
Depositing User: Alan Chadwick
Date Deposited: 17 Sep 2008 10:57
Last Modified: 18 Jun 2014 15:43
Resource URI: http://kar.kent.ac.uk/id/eprint/9394 (The current URI for this page, for reference purposes)
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