Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 115, Issue 14, Pages 3747-3755Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp111459b
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Funding
- Finnish National Technology Agency (TEKES) under Forestcluster Ltd
- Academy of Finland
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We use atomistic molecular dynamics simulations to study the crystal structure of cellulose nanofibrils, whose sizes are comparable with the crystalline parts in commercial nanocellulose. The simulations show twisting, whose rate of relaxation is strongly temperature dependent. Meanwhile, no significant bending or stretching of nanocellulose is discovered. Considerations of atomic-scale interaction patterns bring about that the twisting arises from hydrogen bonding within and between the chains in a fibril.
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