論文

査読有り
2014年2月

Prediction of cellulose nanotube models through density functional theory calculations

Cellulose
  • Takuya Uto
  • ,
  • Tatsuhiko Miyata
  • ,
  • Toshifumi Yui

21
1
開始ページ
87
終了ページ
95
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1007/s10570-013-0125-y

We report the generation of a nano-scale tubular structure of cellulose molecules (CelNT), through density functional theory (DFT) calculations. When a cellulose IIII (1 0 0) chain sheet model is optimized by DFT calculations, the sheet models spontaneously roll into tubes. The oligomers arrange in a right-handed, four-fold helix with one-quarter chain staggering, oriented with parallel polarity similar to the original crystal structure. Based on a one-quarter chain staggering relationship, six large CelNT models, consisting of 16 cellulose chains with DP = 80, are constructed by combinations of two types of chain polarities and three types of symmetry operations to generate a circular arrangement of molecular chains. All six CelNT models are examined by molecular dynamics (MD) calculations in chloroform. While four CelNT models retain a tubular form throughout MD calculations, the remaining two deform. 3D-RISM theory model is used to estimate the solvation free energies of the four CelNT models. The results suggest that the CelNT model with a chain arrangement of parallel polarity and right-handed helical symmetry forms the most stable tube structure. © 2013 Springer Science+Business Media Dordrecht.

リンク情報
DOI
https://doi.org/10.1007/s10570-013-0125-y
Scopus
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84893672144&origin=inward
Scopus Citedby
https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=84893672144&origin=inward
ID情報
  • DOI : 10.1007/s10570-013-0125-y
  • ISSN : 0969-0239
  • SCOPUS ID : 84893672144

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