Ab Initio Study of Structure and Interconversion of Native Cellulose Phases

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

doi:10.1021/jp205827y

Ab Initio Study of Structure and Interconversion of Native Cellulose Phases

Tomas Bucko (Corresponding author), Daniel Tunega, János G. Angyan, Juergen Hafner

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

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(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.

Original language	English
Pages (from-to)	10097-10105
Number of pages	9
Journal	The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
Volume	115
Issue number	35
DOIs	https://doi.org/10.1021/jp205827y
Publication status	Published - 2011

Austrian Fields of Science 2012

103018 Materials physics

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10.1021/jp205827y

Cite this

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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(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.",

author = "Tomas Bucko and Daniel Tunega and Angyan, {J{\'a}nos G.} and Juergen Hafner",

year = "2011",

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pages = "10097--10105",

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

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publisher = "AMER CHEMICAL SOC",

number = "35",

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Ab Initio Study of Structure and Interconversion of Native Cellulose Phases. / Bucko, Tomas (Corresponding author); Tunega, Daniel; Angyan, János G. et al.
In: The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 115, No. 35, 2011, p. 10097-10105.

Publications: Contribution to journal › Article › Peer Reviewed

TY - JOUR

T1 - Ab Initio Study of Structure and Interconversion of Native Cellulose Phases

AU - Bucko, Tomas

AU - Tunega, Daniel

AU - Angyan, János G.

AU - Hafner, Juergen

PY - 2011

Y1 - 2011

N2 - 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.

AB - 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.

U2 - 10.1021/jp205827y

DO - 10.1021/jp205827y

M3 - Article

SN - 1089-5639

VL - 115

SP - 10097

EP - 10105

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

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

IS - 35

ER -