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Cellulose crystal structure and force fields
KTH, School of Chemical Science and Engineering (CHE), Centres, Wallenberg Wood Science Center. Cornell University, Ithaca, NY, United States .
2010 (English)In: International Conference on Nanotechnology for the Forest Products Industry 2010, 2010, 674-689 p.Conference paper (Refereed)
Abstract [en]

Classical molecular mechanics force fields for carbohydrates are widely used for molecular dynamics simulations of crystalline cellulose, in particular, cellulose Iβ. To investigate the impact of choice of force field on crystalline cellulose structure and properties we have performed a comparative study of four different carbohydrate force fields. Molecular dynamics simulations applying the different force fields were performed on a solvated cellulose Iβ crystal. The crystal consisted of 36 cellulose chains, each of them 40 glucose units long, arranged in a crystal manner with a square cross section. These simulations show that the differences in force fields are of great importance for the resulting relaxed cellulose structure. The orientation of the hydroxymethyl groups is a key parameter and an indicator of different hydrogen bonding patterns that may be found in crystalline cellulose.

Place, publisher, year, edition, pages
2010. 674-689 p.
Keyword [en]
Cellulose chain, Comparative studies, Crystalline cellulose, Force fields, Hydrogen-bonding patterns, Hydroxymethyl groups, Key parameters, Molecular dynamics simulations, Square cross section, Structure and properties
National Category
Nano Technology Paper, Pulp and Fiber Technology
URN: urn:nbn:se:kth:diva-150276ScopusID: 2-s2.0-80052429927ISBN: 978-161839001-1OAI: diva2:743016
International Conference on Nanotechnology for the Forest Products Industry 2010, 27 September 2010 through 29 September 2010, Otaniemi, Espoo, Finland

QC 20140903

Available from: 2014-09-03 Created: 2014-09-01 Last updated: 2014-09-03Bibliographically approved

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Bergenstråhle, Malin
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