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On the anomalous temperature dependence of cellulose aqueous solubility
Stockholm University, Faculty of Science, Department of Organic Chemistry.
Stockholm University, Faculty of Science, Department of Organic Chemistry.
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2016 (English)In: Cellulose (London), ISSN 0969-0239, E-ISSN 1572-882X, Vol. 23, no 4, 2375-2387 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2016. Vol. 23, no 4, 2375-2387 p.
Keyword [en]
Molecular dynamics simulations, NMR spectroscopy, Cellotetraose, Hydroxymethyl orientation
National Category
Organic Chemistry
Research subject
Organic Chemistry
URN: urn:nbn:se:su:diva-133042DOI: 10.1007/s10570-016-0991-1ISI: 000380089300009OAI: diva2:956315
Available from: 2016-08-29 Created: 2016-08-29 Last updated: 2016-09-05Bibliographically approved

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Angles d'Ortoli, ThibaultWidmalm, Göran
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