Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
A simple model for cellulose solubility in supercritical water
KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.ORCID iD: 0000-0001-6732-2571
KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
2015 (English)In: Nordic Pulp & Paper Research Journal, ISSN 0283-2631, E-ISSN 2000-0669, Vol. 30, no 1, p. 14-19Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
2015. Vol. 30, no 1, p. 14-19
Keywords [en]
Cellulose solubility, Hydration free energy, Dipole approximation, Hydrophobicity
National Category
Paper, Pulp and Fiber Technology
Identifiers
URN: urn:nbn:se:kth:diva-165242ISI: 000351668000003Scopus ID: 2-s2.0-84925397533OAI: oai:DiVA.org:kth-165242DiVA, id: diva2:809587
Note

QC 20150504

Available from: 2015-05-04 Created: 2015-04-24 Last updated: 2017-12-04Bibliographically approved

Open Access in DiVA

No full text in DiVA

Scopus

Authority records BETA

Wohlert, Jakob

Search in DiVA

By author/editor
Wohlert, JakobBergenstråhle-Wohlert, Malin
By organisation
Fibre and Polymer Technology
In the same journal
Nordic Pulp & Paper Research Journal
Paper, Pulp and Fiber Technology

Search outside of DiVA

GoogleGoogle Scholar

urn-nbn

Altmetric score

urn-nbn
Total: 138 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf