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Alternative hydrogen bond models of cellulose II and IIII based on molecular force-fields and density functional theory
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.
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2015 (English)In: Cellulose (London), ISSN 0969-0239, E-ISSN 1572-882X, Vol. 22, no 3, 1485-1493 p.Article in journal (Refereed) Published
Abstract [en]

Alternative hydrogen-bond structures were found for cellulose II and IIII based on molecular dynamics simulations using four force fields and energy optimization based on density functional theory. All the modeling results were in support to the new hydrogen-bonding network. The revised structures of cellulose II and IIII differ with the fiber diffraction models mainly in the orientation of two hydroxyl groups, namely, OH2 and OH6 forming hydrogen-bond chains perpendicular to the cellulose molecule. In the alternative structures, the sense of hydrogen bond is inversed but little difference can be seen in hydrogen bond geometries. The preference of these alternative hydrogen bond structures comes from the local stabilization of hydroxyl groups with respect to the beta carbon. On the other hand when simulated fiber diffraction patterns were compared with experimental ones, the current structure of cellulose II with higher energy and the alternative structure of cellulose IIII with lower energy were in better agreement.

Place, publisher, year, edition, pages
2015. Vol. 22, no 3, 1485-1493 p.
Keyword [en]
Molecular dynamics, Force-field, Density functional theory, Neutron diffraction, Hydrogen bond
National Category
Materials Engineering
URN: urn:nbn:se:kth:diva-169244DOI: 10.1007/s10570-015-0589-zISI: 000354193000004OAI: diva2:822063
Swedish Foundation for Strategic Research

QC 20150616

Available from: 2015-06-16 Created: 2015-06-12 Last updated: 2015-06-16Bibliographically approved

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Bergenstråhle-Wohlert, Malin
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Fibre and Polymer TechnologyWallenberg Wood Science Center
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