title: Analysis of twisting of cellulose nanofibrils in atomistic molecular dynamics simulations.
abstract: We use atomistic molecular dynamics simulations to study the crystal structure of cellulose nanofibrils, whose sizes are comparable with the crystalline parts in commercial nanocellulose. The simulations show twisting, whose rate of relaxation is strongly temperature dependent. Meanwhile, no significant bending or stretching of nanocellulose is discovered. Considerations of atomic-scale interaction patterns bring about that the twisting arises from hydrogen bonding within and between the chains in a fibril.
authors.affiliation: Department of Physics, Tampere University of Technology, P.O. Box 692, FI-33101 Tampere, Finland. sami.paavilainen@tut.fi
authors.forename: Sami
authors.initials: S
authors.lastname: Paavilainen
authors.forename: Tomasz
authors.initials: T
authors.lastname: Róg
authors.forename: Ilpo
authors.initials: I
authors.lastname: Vattulainen
mesh_terms: D002482:Cellulose / Q000737:chemistry*; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D057139:Nanofibers / Q000737:chemistry*; D013696:Temperature; D014961:X-Ray Diffraction
chemical_list: D002482:Cellulose