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

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

“…Transverse Young's modulus values of 15 and 27.2 GPa have also been reported (Salmén 2004;Diddens et al 2008). The variability in reported Young's moduli values has been attributed in the DFT calculations of crystalline cellulose I b by Dri et al (2013) to misalignment of crystals displaying highly anisotropic elastic response.…”

“…Considering purely crystalline cellulose I b , commercial bleached ramie fibre (Nakamura et al 2004), and early-and late-wood and juvenile and mature wood of Norway spruce (Peura et al 2006) possess positive crystalline cellulose I b Poisson's ratios. These are consistent with ab initio density functional theory (DFT) calculations of crystalline cellulose I b where the Poisson's ratio is calculated to vary between ?0.003 and ?0.715, depending on direction (Dri et al 2013). The dramatic modification of the m 31 Poisson's ratio from positive to negative value as a result of the kraft cooking process suggests a possible mechanistic link with the swelling of the a lattice parameter upon removal of the lignin-hemicellulose matrix.…”

A multi-scale biomechanical model based on the physiological structure and lignocellulose components of wheat straw

“…Crystalline cellulose is a transversely isotropic elastic material, and its linear elastic mechanical properties have been investigated in previous studies (Dri, Hector, Moon, & Zavattieri, 2013;Flores & Friswell, 2012;Qing & Mishnaevsky, 2009). The experimental values of the longitudinal Young's modulus (E cc L ) from X-ray diffraction ranged from 90 to 138 GPa (Ishikawa, Okano, & Sugiyama, 1997;Nishino, Takano, & Nakamae, 1995), which is comparable to theoretical results (99.7-149 GPa) from molecular mechanics and quantum mechanics (Cintron, Johnson, & French, 2011;Eichhorn & Davies, 2006;Wu, Moon, & Martini, 2013).…”

Evaluation of reactive force fields for prediction of the thermo-mechanical properties of cellulose Iβ

“…crystal structure, defects, percent crystallinity) [3]. Atomistic simulation of cellulose can complement experiments by providing insights into the molecular-scale origins of material properties, some of which cannot be analyzed with current experimental techniques [7,8]. This is particularly true for cellulose nanomaterials whose very small size make it exceedingly challenging to experimentally measure properties [3].…”