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.

引用

页码：10097 / 10105

页数：9

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