Modeling of negative Poisson’s ratio (auxetic) crystalline cellulose Iβ

YAO, Yong T, ALDERSON, Kim L and ALDERSON, Andrew (2016). Modeling of negative Poisson’s ratio (auxetic) crystalline cellulose Iβ. Cellulose.

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Official URL: http://link.springer.com/article/10.1007/s10570-01...
Link to published version:: 10.1007/s10570-016-1069-9

Abstract

Energy minimizations for unstretched and stretched cellulose models using an all-atom empirical force field (Molecular Mechanics) have been performed to investigate the mechanism for auxetic (negative Poisson’s ratio) response in crystalline cellulose Iβ from kraft cooked Norway spruce. An initial investigation to identify an appropriate force field led to a study of the structure and elastic constants from models employing the CVFF force field. Negative values of on-axis Poisson’s ratios nu31 and nu13 in the x1-x3 plane containing the chain direction (x3) were realized in energy minimizations employing a stress perpendicular to the hydrogen-bonded cellobiose sheets to simulate swelling in this direction due to the kraft cooking process. Energy minimizations of structural evolution due to stretching along the x3 chain direction of the ‘swollen’ (kraft cooked) model identified chain rotation about the chain axis combined with inextensible secondary bonds as the most likely mechanism for auxetic response.

Item Type: Article
Uncontrolled Keywords: cellulose, auxetic, negative Poisson's ratio, polymers
Research Institute, Centre or Group: Materials and Engineering Research Institute > Polymers Nanocomposites and Modelling Research Centre
Identification Number: 10.1007/s10570-016-1069-9
Depositing User: Andrew Alderson
Date Deposited: 26 Sep 2016 13:40
Last Modified: 07 Dec 2016 21:36
URI: http://shura.shu.ac.uk/id/eprint/13604

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