title: Molecular deformation mechanisms in cellulose allomorphs and the role of hydrogen bonds.
abstract: Differences in tensile properties between cellulose crystal allomorphs cannot be rationalized by simply counting hydrogen bonds. From molecular dynamics computer simulations the cooperative nature of energy contributions to axial cellulose crystal modulus becomes apparent. Using a decomposition of inter and intramolecular forces as a function of tensile strain, the three allomorphs show dramatic differences in terms of how the contributions to elastic energy are distributed between covalent bonds, angles, dihedrals, electrostatic forces, dispersion and steric forces.
authors.affiliation: Wallenberg Wood Science Center, KTH Royal Institute of Technology, Teknikringen 56-58, SE-10044 Stockholm, Sweden.
authors.forename: Cyrus
authors.initials: C
authors.lastname: Djahedi
authors.affiliation: Wallenberg Wood Science Center, KTH Royal Institute of Technology, Teknikringen 56-58, SE-10044 Stockholm, Sweden.
authors.forename: Lars A
authors.initials: LA
authors.lastname: Berglund
authors.affiliation: Wallenberg Wood Science Center, KTH Royal Institute of Technology, Teknikringen 56-58, SE-10044 Stockholm, Sweden. Electronic address: jacke@kth.se.
authors.forename: Jakob
authors.initials: J
authors.lastname: Wohlert
mesh_terms: D002482:Cellulose / Q000737:chemistry*; D003460:Crystallization; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation
chemical_list: D002482:Cellulose
keywords: Cooperativity; Energy decomposition; Molecular dynamics; Young's modulus