論文

査読有り
2014年8月7日

Theoretical study of the structural stability of molecular chain sheet models of cellulose crystal allomorphs

Journal of Physical Chemistry B
  • Takuya Uto
  • ,
  • Sho Mawatari
  • ,
  • Toshifumi Yui

118
31
開始ページ
9313
終了ページ
9321
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1021/jp503535d

The structural stabilities of the molecular chain sheets constituting the crystal structures of the cellulose allomorphs Iα, Iβ, II, and IIII were investigated by density functional theory (DFT) optimization of the isolated chain sheet models with finite dimensions. The DFT-optimized chain sheet models of the two native cellulose crystals developed a right-handed twist with a similar amount of twisting. The DFT-optimized cellulose II (010) and (020) models twisted in opposite directions with right- and left-handed chirality, respectively. The cellulose IIII (1-10) model retained the initial flat structure after the DFT-optimization. The structural features of the DFT-optimized chain sheet models were reflected in the structures of the parent crystal models observed in solvated molecular dynamics (MD) simulations. The minor conformations of the hydroxymethyl groups proposed in the real crystal structures were detected in the MD crystal models and the DFT-optimized (010) model of cellulose II. The crystal chain packing and crystal conversions are interpreted in terms of principal chain sheet stacking. © 2014 American Chemical Society.

リンク情報
DOI
https://doi.org/10.1021/jp503535d
PubMed
https://www.ncbi.nlm.nih.gov/pubmed/25050643
Scopus
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84905748919&origin=inward
Scopus Citedby
https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=84905748919&origin=inward
ID情報
  • DOI : 10.1021/jp503535d
  • ISSN : 1520-6106
  • eISSN : 1520-5207
  • PubMed ID : 25050643
  • SCOPUS ID : 84905748919

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