Ab Initio Study of Structure and Interconversion of Native Cellulose Phases

被引：40

作者：

Bucko, Tomas ^{[1
,2
,5
,6
]}

Tunega, Daniel ^{[2
,3
]}

Angyan, Janos G. ^{[4
]}

Hafner, Juergen

机构：

[1] Comenius Univ, Fac Nat Sci, Dept Phys & Theoret Chem, SK-84215 Bratislava, Slovakia

[2] Slovak Acad Sci, Inst Inorgan Chem, SK-84236 Bratislava, Slovakia

[3] Univ Nat Resources & Life Sci, Inst Soil Res, A-1190 Vienna, Austria

[4] Nancy Univ, CNRS, Equipe Modelisat Quant & Cristallog, CRM2,Inst Jean Barriol,UMR 7036, F-54506 Vandoeuvre Les Nancy, France

[5] Univ Vienna, Fak Phys, A-1090 Vienna, Austria

[6] Univ Vienna, Ctr Computat Mat Sci, A-1090 Vienna, Austria

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2011年 / 115卷 / 35期

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; HYDROGEN-BONDING SYSTEM; C-13; NMR-SPECTRUM; SYNCHROTRON X-RAY; CRYSTAL-STRUCTURE; I-BETA; COMPLETE ASSIGNMENT; TRANSFORMATION; TRANSITION; ALPHA;

D O I：

10.1021/jp205827y

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

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收藏

页码：10097 / 10105

页数：9

相关论文

共 36 条

[1] The generation and use of delocalized internal coordinates in geometry optimization [J].

Baker, J ;

Kessi, A ;

Delley, B .

JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (01) :192-212

[2] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[3] Geometry optimization of periodic systems using internal coordinates -: art. no. 124508 [J].

Bucko, T ;

Hafner, J ;

Angyán, JG .

JOURNAL OF CHEMICAL PHYSICS, 2005, 122 (12)

[4] Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections [J].

Bucko, Tomas ;

Hafner, Juergen ;

Lebegue, Sebastien ;

Angyan, Janos G. .

JOURNAL OF PHYSICAL CHEMISTRY A, 2010, 114 (43) :11814-11824

[5] THE I-ALPHA-]I-BETA TRANSFORMATION OF HIGHLY CRYSTALLINE CELLULOSE BY ANNEALING IN VARIOUS MEDIA [J].

DEBZI, EM ;

CHANZY, H ;

SUGIYAMA, J ;

TEKELY, P ;

EXCOFFIER, G .

MACROMOLECULES, 1991, 24 (26) :6816-6822

[6] QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials [J].

Giannozzi, Paolo ;

Baroni, Stefano ;

Bonini, Nicola ;

Calandra, Matteo ;

Car, Roberto ;

Cavazzoni, Carlo ;

Ceresoli, Davide ;

Chiarotti, Guido L. ;

Cococcioni, Matteo ;

Dabo, Ismaila ;

Dal Corso, Andrea ;

de Gironcoli, Stefano ;

Fabris, Stefano ;

Fratesi, Guido ;

Gebauer, Ralph ;

Gerstmann, Uwe ;

Gougoussis, Christos ;

Kokalj, Anton ;

Lazzeri, Michele ;

Martin-Samos, Layla ;

Marzari, Nicola ;

Mauri, Francesco ;

Mazzarello, Riccardo ;

Paolini, Stefano ;

Pasquarello, Alfredo ;

Paulatto, Lorenzo ;

Sbraccia, Carlo ;

Scandolo, Sandro ;

Sclauzero, Gabriele ;

Seitsonen, Ari P. ;

Smogunov, Alexander ;

Umari, Paolo ;

Wentzcovitch, Renata M. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (39)

[7] Semiempirical GGA-type density functional constructed with a long-range dispersion correction [J].

Grimme, Stefan .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2006, 27 (15) :1787-1799

[8] Molecular dynamics simulations and diffraction-based analysis of the native cellulose fibre: Structural modelling of the I-alpha and I-beta phases and their interconversion [J].

Hardy, BJ ;

Sarko, A .

POLYMER, 1996, 37 (10) :1833-1839

[9] TRANSFORMATION OF NATIVE CELLULOSE CRYSTALS INDUCED BY SATURATED STEAM AT HIGH-TEMPERATURES [J].

HORII, F ;

YAMAMOTO, H ;

KITAMARU, R ;

TANAHASHI, M ;

HIGUCHI, T .

MACROMOLECULES, 1987, 20 (11) :2946-2949

[10] Reversibility of free energy simulations: Slow growth may have a unique advantage. (With a note on use of Ewald summation) [J].

Hu, H ;

Yun, RH ;

Hermans, J .

MOLECULAR SIMULATION, 2002, 28 (1-2) :67-80

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