Ab Initio Study of Structure and Interconversion of Native Cellulose Phases

Autor(en)

Tomas Bucko, Daniel Tunega, János G. Angyan, Juergen Hafner

Abstrakt

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(alpha) and I(beta) is studied by means of constrained relaxations. New metastable intermediate phase occurring on the I(alpha) -> I(beta) route is identified, and the corresponding structural data are reported.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Slovenian Academy of Sciences and Arts, Université Henri-Poincaré (Nancy I)

Journal

The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

Band

115

Seiten

10097-10105

Anzahl der Seiten

9

ISSN

1089-5639

DOI

https://doi.org/10.1021/jp205827y

Publikationsdatum

2011

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/ce88132a-3a13-4c3b-975a-7892501b2912