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I alpha to I beta mechano-conversion and amorphization in native cellulose simulated by crystal bending
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Centres, Wallenberg Wood Science Center. South China Univ Technol, State Key Lab Pulp & Paper Engn, Guangzhou 510640, Guangdong, Peoples R China.
Univ Grenoble Alpes, CNRS, CERMAV, BP53, F-38000 Grenoble 9, France..
Univ Grenoble Alpes, CNRS, CERMAV, BP53, F-38000 Grenoble 9, France..
West Virginia Univ, Dept Chem & Biomed Engn, Morgantown, WV 26505 USA..
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2018 (English)In: Cellulose (London), ISSN 0969-0239, E-ISSN 1572-882X, Vol. 25, no 8, p. 4345-4355Article in journal (Refereed) Published
Abstract [en]

The bending of rod-like native cellulose crystals with degree of polymerization 40 and 160 using molecular dynamics simulations resulted in a deformation-induced local amorphization at the kinking point and allomorphic interconversion between cellulose I alpha and I beta in the unbent segments. The transformation mechanism involves a longitudinal chain slippage of the hydrogen-bonded sheets by the length of one anhydroglucose residue ( 0.5 nm), which alters the chain stacking from the monotonic (I alpha) form to the alternating I beta one or vice versa. This mechanical deformation converts the I alpha form progressively to the I beta form, as has been experimentally observed for ultrasonication of microfibrils. I beta is also able to partially convert to I alpha-like organization but this conversion is only transitory. The qualitative agreement between the behavior of ultrasonicated microfibrils and in silico observed I alpha -> I beta conversion suggests that shear deformation and chain slippage under bending deformation is a general process when cellulose fibrils experience lateral mechanical stress.

Place, publisher, year, edition, pages
Springer, 2018. Vol. 25, no 8, p. 4345-4355
Keywords [en]
Bending, Chain slippage, Kink, Molecular dynamics simulation, Allomorphic conversion
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-232597DOI: 10.1007/s10570-018-1860-xISI: 000438276000005Scopus ID: 2-s2.0-85048047665OAI: oai:DiVA.org:kth-232597DiVA, id: diva2:1236147
Funder
Knut and Alice Wallenberg Foundation
Note

QC 20180731

Available from: 2018-07-31 Created: 2018-07-31 Last updated: 2018-07-31Bibliographically approved

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