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Alternative hydrogen bond models of cellulose II and IIII based on molecular force-fields and density functional theory
KTH, Skolan för kemivetenskap (CHE), Fiber- och polymerteknologi. KTH, Skolan för kemivetenskap (CHE), Centra, Wallenberg Wood Science Center.
Vise andre og tillknytning
2015 (engelsk)Inngår i: Cellulose (London), ISSN 0969-0239, E-ISSN 1572-882X, Vol. 22, nr 3, s. 1485-1493Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2015. Vol. 22, nr 3, s. 1485-1493
Emneord [en]
Molecular dynamics, Force-field, Density functional theory, Neutron diffraction, Hydrogen bond
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-169244DOI: 10.1007/s10570-015-0589-zISI: 000354193000004OAI: oai:DiVA.org:kth-169244DiVA, id: diva2:822063
Forskningsfinansiär
Swedish Foundation for Strategic Research
Merknad

QC 20150616

Tilgjengelig fra: 2015-06-16 Laget: 2015-06-12 Sist oppdatert: 2017-12-04bibliografisk kontrollert

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