論文

査読有り
2018年6月15日

Molecular dynamics simulations of theoretical cellulose nanotube models

Carbohydrate Polymers
  • Takuya Uto
  • ,
  • Yuta Kodama
  • ,
  • Tatsuhiko Miyata
  • ,
  • Toshifumi Yui

190
開始ページ
331
終了ページ
338
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1016/j.carbpol.2018.03.004

© 2018 Elsevier Ltd Nanotubes are remarkable nanoscale architectures for a wide range of potential applications. In the present paper, we report a molecular dynamics (MD) study of the theoretical cellulose nanotube (CelNT) models to evaluate their dynamic behavior in solution (either chloroform or benzene). Based on the one-quarter chain staggering relationship, we constructed six CelNT models by combining the two chain polarities (parallel (P) and antiparallel (AP)) and three symmetry operations (helical right (HR), helical left (HL), and rotation (R)) to generate a circular arrangement of molecular chains. Among the four models that retained the tubular form (P-HR, P-HL, P-R, and AP-R), the P-R and AP-R models have the lowest steric energies in benzene and chloroform, respectively. The structural features of the CelNT models were characterized in terms of the hydroxymethyl group conformation and intermolecular hydrogen bonds. Solvent structuring more clearly occurred with benzene than chloroform, suggesting that the CelNT models may disperse in benzene.

リンク情報
DOI
https://doi.org/10.1016/j.carbpol.2018.03.004
PubMed
https://www.ncbi.nlm.nih.gov/pubmed/29628255
Scopus
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85043359515&origin=inward
Scopus Citedby
https://www.scopus.com/inward/citedby.uri?partnerID=HzOxMe3b&scp=85043359515&origin=inward
ID情報
  • DOI : 10.1016/j.carbpol.2018.03.004
  • ISSN : 0144-8617
  • PubMed ID : 29628255
  • SCOPUS ID : 85043359515

エクスポート
BibTeX RIS