title: Ab initio study of structure and interconversion of native cellulose phases.
abstract: Dispersion-interaction corrected DFT simulations are performed to study the structure of two allomorphs of native cellulose I. Good agreement between theoretical and experimental data is achieved. Two H-bond patterns, previously identified experimentally, are examined for both allomorphs. The transition mechanism for the conversion between the phase I(α) and I(β) is studied by means of constrained relaxations. New metastable intermediate phase occurring on the I(α) → I(β) route is identified, and the corresponding structural data are reported.
authors.affiliation: Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University , Mlynská Dolina, SK-84215 Bratislava, Slovakia. tomas.bucko@univie.ac.at
authors.forename: Tomás
authors.initials: T
authors.lastname: Bucko
authors.forename: Daniel
authors.initials: D
authors.lastname: Tunega
authors.forename: János G
authors.initials: JG
authors.lastname: Angyán
authors.forename: Jürgen
authors.initials: J
authors.lastname: Hafner
mesh_terms: D002482:Cellulose / Q000737:chemistry*; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D044367:Phase Transition; D013237:Stereoisomerism
chemical_list: D002482:Cellulose