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
Concentration enrichment of urea at cellulose surfaces: results from molecular dynamics simulations and NMR spectroscopy
KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.
KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology, Biocomposites. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.ORCID iD: 0000-0001-5818-2378
KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.ORCID iD: 0000-0001-9176-7116
Show others and affiliations
2012 (English)In: Cellulose (London), ISSN 0969-0239, E-ISSN 1572-882X, Vol. 19, no 1, 1-12 p.Article in journal (Refereed) Published
Abstract [en]

A combined solid-state NMR and Molecular Dynamics simulation study of cellulose in urea aqueous solution and in pure water was conducted. It was found that the local concentration of urea is significantly enhanced at the cellulose/solution interface. There, urea molecules interact directly with the cellulose through both hydrogen bonds and favorable dispersion interactions, which seem to be the driving force behind the aggregation. The CP/MAS (13)C spectra was affected by the presence of urea at high concentrations, most notably the signal at 83.4 ppm, which has previously been assigned to C4 atoms in cellulose chains located at surfaces parallel to the (110) crystallographic plane of the cellulose I beta crystal. Also dynamic properties of the cellulose surfaces, probed by spin-lattice relaxation time (13)CT (1) measurements of C4 atoms, are affected by the addition of urea. Molecular Dynamics simulations reproduce the trends of the T (1) measurements and lends new support to the assignment of signals from individual surfaces. That urea in solution is interacting directly with cellulose may have implications on our understanding of the mechanisms behind cellulose dissolution in alkali/urea aqueous solutions.

Place, publisher, year, edition, pages
2012. Vol. 19, no 1, 1-12 p.
Keyword [en]
Cellulose, Urea, Solid state NMR, Molecular dynamics simulation
National Category
Paper, Pulp and Fiber Technology
Identifiers
URN: urn:nbn:se:kth:diva-83776DOI: 10.1007/s10570-011-9616-xISI: 000298994600001Scopus ID: 2-s2.0-84855482148OAI: oai:DiVA.org:kth-83776DiVA: diva2:513783
Funder
Swedish Research Council
Note
QC 20120403Available from: 2012-04-03 Created: 2012-02-13 Last updated: 2017-12-07Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Authority records BETA

Berglund, Lars A.Larsson, Per TomasWohlert, Jakob

Search in DiVA

By author/editor
Bergenstråhle-Wohlert, MalinBerglund, Lars A.Larsson, Per TomasWohlert, Jakob
By organisation
Fibre and Polymer TechnologyWallenberg Wood Science CenterBiocomposites
In the same journal
Cellulose (London)
Paper, Pulp and Fiber Technology

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 338 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