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

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.