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Solubility of Cellulose in Supercritical Water Studied by Molecular Dynamics Simulations
KTH, Skolan för kemivetenskap (CHE), Centra, Wallenberg Wood Science Center.
KTH, Skolan för kemivetenskap (CHE), Centra, Wallenberg Wood Science Center.ORCID-id: 0000-0001-6732-2571
2015 (Engelska)Ingår i: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 119, nr 13, s. 4739-4748Artikel i tidskrift (Refereegranskat) 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.

Ort, förlag, år, upplaga, sidor
2015. Vol. 119, nr 13, s. 4739-4748
Nationell ämneskategori
Kemi
Identifikatorer
URN: urn:nbn:se:kth:diva-166490DOI: 10.1021/acs.jpcb.5b01121ISI: 000352329300020PubMedID: 25756596Scopus ID: 2-s2.0-84926507152OAI: oai:DiVA.org:kth-166490DiVA, id: diva2:812346
Forskningsfinansiär
Knut och Alice Wallenbergs StiftelseStiftelsen för strategisk forskning (SSF)
Anmärkning

QC 20150518

Tillgänglig från: 2015-05-18 Skapad: 2015-05-11 Senast uppdaterad: 2017-12-04Bibliografiskt granskad

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Wohlert, Jakob

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Bergenstråhle-Wohlert, MalinWohlert, Jakob
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