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
Deformation of cellulose nanocrystals: entropy, internal energy and temperature dependence
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.ORCID iD: 0000-0001-6732-2571
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. KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center.ORCID iD: 0000-0001-5818-2378
2012 (English)In: Cellulose (London), ISSN 0969-0239, E-ISSN 1572-882X, Vol. 19, no 6, 1821-1836 p.Article in journal (Refereed) Published
Abstract [en]

An in-depth analysis was performed of the molecular deformation mechanisms in cellulose during axial stretching. For the first time, it was demonstrated that entropy affects the stiffness of cellulose nanocrystals significantly. This was achieved through Molecular Dynamics simulations of model nanocrystals subject to constant stress in the axial direction, for nanocrystals of varying lateral dimensions and at different temperatures. The simulations were analyzed in terms of Young's modulus E, which is a measure of the elastic response to applied stress. A weak but significant temperature dependence was shown, with partial derivative E/partial derivative T = -0.05 Gpa K-1 at room temperature, in agreement with experimental numbers. In order to analyze the respective contributions from internal energy and entropy, a decomposition of the total response of the free energy with respect to strain was made. It was shown that the decrease in E with increasing T is due to entropy, and that the magnitude of the decrease is 6-9 % at room temperature compared to the value at 0 K. This was also shown independently by a direct calculation of the vibrational entropy of the cellulose crystal. Finally, it was found that internal hydrogen bonds are contributing to the stiffness by 20 %, mainly by stabilizing the cellulose internal structure.

Place, publisher, year, edition, pages
2012. Vol. 19, no 6, 1821-1836 p.
Keyword [en]
Elastic modulus, Cellulose nanocrystals, Molecular dynamics, Temperature dependence
National Category
Paper, Pulp and Fiber Technology
Identifiers
URN: urn:nbn:se:kth:diva-106112DOI: 10.1007/s10570-012-9774-5ISI: 000310538300003Scopus ID: 2-s2.0-84868340201OAI: oai:DiVA.org:kth-106112DiVA: diva2:572905
Note

QC 20121129

Available from: 2012-11-29 Created: 2012-11-29 Last updated: 2017-12-07Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textScopus

Authority records BETA

Wohlert, JakobBerglund, Lars A.

Search in DiVA

By author/editor
Wohlert, JakobBergenstråhle-Wohlert, MalinBerglund, Lars A.
By organisation
Fibre and Polymer TechnologyWallenberg Wood Science Center
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: 94 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