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Solubility of Cellulose in Supercritical Water Studied by Molecular Dynamics Simulations
KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.ORCID iD: 0000-0001-6732-2571
2015 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 119, no 13, 4739-4748 p.Article in journal (Refereed) Published
Abstract [en]

The insolubility of cellulose in ambient water and most aqueous systems presents a major scientific and practical challenge. Intriguingly though, the dissolution of cellulose has been reported to occur in supercritical water. In this study, cellulose solubility in ambient and supercritical water of varying density (0.2, 0.7, and 1.0 g cm(-3)) was studied by atomistic molecular dynamics simulations using the CHARMM36 force field and TIP3P water. The Gibbs energy of dissolution was determined between a nanocrystal (4 x 4 x 20 anhydroglucose residues) and a fully dissociated state using the two-phase thermodynamics model. The analysis of Gibbs energy suggested that cellulose is soluble in supercritical water at each of the studied densities and that cellulose dissolution is typically driven by the entropy gain upon the chain dissociation while simultaneously hindered by the loss of solvent entropy. Chain dissociation caused density augmentation around the cellulose chains, which improved water-water bonding in low density supercritical water whereas the opposite occurred in ambient and high density supercritical water.

Place, publisher, year, edition, pages
2015. Vol. 119, no 13, 4739-4748 p.
National Category
Chemical Sciences
URN: urn:nbn:se:kth:diva-166490DOI: 10.1021/acs.jpcb.5b01121ISI: 000352329300020PubMedID: 25756596ScopusID: 2-s2.0-84926507152OAI: diva2:812346
Knut and Alice Wallenberg FoundationSwedish Foundation for Strategic Research

QC 20150518

Available from: 2015-05-18 Created: 2015-05-11 Last updated: 2015-05-18Bibliographically approved

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Bergenstråhle-Wohlert, MalinWohlert, Jakob
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