NDLI: Structure conversions of cellulose IIII crystal models in solution state: a molecular dynamics study

Content Provider	Springer Nature Link
Author	Yui, Toshifumi Okayama, Naofumi Hayashi, Sachio
Copyright Year	2010
Abstract	This paper re-examines our previous molecular dynamics (MD) study on cellulose IIII crystal models with finite dimensions solvated in explicit water molecules. Eight crystal models, differing in a constituent lattice plane and dimensions, were studied. One calculation allowed for O–H and C–H bond stretching, and had a small time step of 0.5 fs. The other calculation adopted non-scaling factors of the 1–4 non-bonded interactions. As in our previous study, in the former MD calculations, six of the eight crystal models exhibited structure conversion with cooperative chain slippages generated by a progressive fiber bend. This converted the initial non-staggered chain packing of cellulose IIII into a near one-quarter staggering and gave the crystal model a triclinic-like configuration. In contrast, in the non-1–4 scaling MD calculations, all of the eight crystal models retained the initial cellulose IIII crystal structure. Another series of non-1–4 scaling MD calculations were performed for the four crystal models containing chains with a degree of polymerization (DP) of 40 at 370 K, which simulated hot water treatment to convert cellulose IIII to Iβ. Some of the hydroxymethyl groups irreversibly rotated from gt into tg conformation. This accompanied exchange of the intrasheet hydrogen bonding scheme along the (1 −1 0) lattice plane from O2–O6 to O3–O6. The original corrugated (1 −1 0) chain sheet was partly converted into a cellulose I-like flat chain sheet.
Starting Page	679
Ending Page	691
Page Count	13
File Format	PDF
ISSN	09690239
Journal	Cellulose
Volume Number	17
Issue Number	4
e-ISSN	1572882X
Language	English
Publisher	Springer Netherlands
Publisher Date	2010-05-09
Publisher Place	Dordrecht
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Cellulose IIII Molecular dynamics Crystal conversion Chain staggering Intrasheet hydrogen bond Hydroxymethyl group conformation Polymer Sciences Organic Chemistry Physical Chemistry Bioorganic Chemistry
Content Type	Text
Resource Type	Article
Subject	Polymers and Plastics

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