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A simple model for cellulose solubility in supercritical water
KTH, Skolan för kemivetenskap (CHE), Fiber- och polymerteknologi.ORCID-id: 0000-0001-6732-2571
KTH, Skolan för kemivetenskap (CHE), Fiber- och polymerteknologi.
2015 (Engelska)Ingår i: Nordic Pulp & Paper Research Journal, ISSN 0283-2631, E-ISSN 2000-0669, Vol. 30, nr 1, s. 14-19Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

A simple model for the hydration of a polar molecule is developed in order to provide a description of cellulose solubility in water under ambient and supercritical conditions. The change in free energy upon hydration is regarded as the sum of the energy cost of forming a cavity and a polar contribution. The model is able to predict the existence of an optimal density for dissolution of polar solutes in supercritical water. Those results are in line with earlier experiments and simulations showing that water at high temperature and pressure dissolves cellulose, and that an optimal density for dissolution exists. The present study shows that the density dependence comes from the fact that both the cavity formation energy and the polar energy are highly density dependent but with opposing behaviour. The cavity formation energy increases with density, whereas the polar energy decreases. Based on the present model, it is possible to rationalize a few basic strategies regarding cellulose dissolution in aqueous media. To increase solubility, one can either increase the polar/electrostatic contribution, or more importantly, one can decrease the cost of cavity formation, e.g. by introducing co-solvents, changing temperature and/or pressure.

Ort, förlag, år, upplaga, sidor
2015. Vol. 30, nr 1, s. 14-19
Nyckelord [en]
Cellulose solubility, Hydration free energy, Dipole approximation, Hydrophobicity
Nationell ämneskategori
Pappers-, massa- och fiberteknik
Identifikatorer
URN: urn:nbn:se:kth:diva-165242ISI: 000351668000003Scopus ID: 2-s2.0-84925397533OAI: oai:DiVA.org:kth-165242DiVA, id: diva2:809587
Anmärkning

QC 20150504

Tillgänglig från: 2015-05-04 Skapad: 2015-04-24 Senast uppdaterad: 2017-12-04Bibliografiskt granskad

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Wohlert, Jakob

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