On the anomalous temperature dependence of cellulose aqueous solubility

被引：13

作者：

Bergenstrahle-Wohlert, Malin ^{[1
]}

d'Ortoli, Thibault Angles ^{[2
]}

Sjoberg, Nils A. ^{[1
]}

Widmalm, Goran ^{[2
]}

Wohlert, Jakob ^{[1
]}

机构：

[1] KTH Royal Inst Technol, Dept Fiber & Polymer Technol, Wallenberg Wood Sci Ctr, Tekn Ringen 56-58, SE-10044 Stockholm, Sweden

[2] Stockholm Univ, Dept Organ Chem, Arrhenius Lab, SE-10691 Stockholm, Sweden

来源：

CELLULOSE | 2016年 / 23卷 / 04期

基金：

瑞典研究理事会;

关键词：

Molecular dynamics simulations; NMR spectroscopy; Cellotetraose; Hydroxymethyl orientation; MOLECULAR-DYNAMICS SIMULATIONS; CHEMICAL-SHIFT ASSIGNMENTS; COMPUTER-PROGRAM CASPER; PARTICLE MESH EWALD; STRUCTURAL-ANALYSIS; SUPERCRITICAL WATER; COMPLETE H-1; DISSOLUTION; OLIGOSACCHARIDES; POLYSACCHARIDES;

D O I：

10.1007/s10570-016-0991-1

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：

The solubility of cellulose in water-based media is promoted by low temperature, which may appear counter-intuitive. An explanation to this phenomenon has been proposed that is based on a temperature-dependent orientation of the hydroxymethyl group. In this paper, this hypothesis is investigated using molecular dynamics computer simulations and NMR spectroscopy, and is discussed in conjunction with alternative explanations based on solvent-solute and solvent-solvent hydrogen bond formation respectively. It is shown that neither simulations nor experiments lend support to the proposed mechanism based on the hydroxymethyl orientation, whereas the two alternative explanations give rise to two distinct contributions to the hydration free energy of cellooligomers.

引用

页码：2375 / 2387

页数：13

共 51 条

[1] NONCATALYTIC CONVERSION OF CELLULOSE IN SUPERCRITICAL AND SUBCRITICAL WATER [J].