Anisotropy of the elastic properties of crystalline cellulose Iß from first principles density functional theory with Van der Waals interactions

Volume: 20, Issue: 6, Pages: 2703 - 2718
Published: Oct 10, 2013
Abstract
In spite of the significant potential of cellulose nanocrystals as functional nanoparticles for numerous applications, a fundamental understanding of the mechanical properties of defect-free, crystalline cellulose is still lacking. In this paper, the elasticity matrix for cellulose Iβ with hydrogen bonding network A was calculated using ab initio density functional theory with a semi-empirical correction for van der Waals interactions. The...
Paper Details
Title
Anisotropy of the elastic properties of crystalline cellulose Iß from first principles density functional theory with Van der Waals interactions
Published Date
Oct 10, 2013
Journal
Volume
20
Issue
6
Pages
2703 - 2718
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