Quantifying the influence of dispersion interactions on the elastic properties of crystalline cellulose

被引：17

作者：

Chen, Pan ^{[1
]}

Nishiyama, Yoshiharu ^{[2
]}

Wohlert, Jakob ^{[3
,4
]}

机构：

[1] Beijing Inst Technol, Sch Mat Sci & Engn, Beijing Engn Res Ctr Cellulose & Its Derivat, Beijing 100081, Peoples R China

[2] Univ Grenoble Alpes, CNRS, CERMAV, F-38000 Grenoble, France

[3] KTH Royal Inst Technol, Sch Engn Sci Chem Biotechnol & Hlth, Dept Fibre & Polymer Technol, S-10044 Stockholm, Sweden

[4] KTH Royal Inst Technol, Wallenberg Wood Sci Ctr, S-10044 Stockholm, Sweden

来源：

CELLULOSE | 2021年 / 28卷 / 17期

基金：

北京市自然科学基金; 瑞典研究理事会;

关键词：

Dispersion interaction; Density functional theory; Crystalline cellulose; HYDROGEN-BONDING SYSTEM; SYNCHROTRON X-RAY; MOLECULAR-DYNAMICS; I-BETA; DEFORMATION;

D O I：

10.1007/s10570-021-04210-0

中图分类号：

TB3 [工程材料学]; TS [轻工业、手工业、生活服务业];

学科分类号：

0805 ; 080502 ; 0822 ;

摘要：

Dispersion and electrostatic interactions both contribute significantly to the tight assembly of macromolecular chains within crystalline polysaccharides. Using dispersion-corrected density functional theory (DFT) calculation, we estimated the elastic tensor of the four crystalline cellulose allomorphs whose crystal structures that are hitherto available, namely, cellulose I alpha, I beta, II, IIII. Comparison between calculations with and without dispersion correction allows quantification of the exact contribution of dispersion to stiffness at molecular level.

引用

页码：10777 / 10786

页数：10

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