Cellulose

, Volume 1, Issue 2, pp 161–168

Studies of crystalline native celluloses using potential energy calculations

  • Alvo Aabloo
  • Alfred D. French
  • Raik-Hiio Mikelsaar
  • Aleksandr J. Pertsin
Research Papers

DOI: 10.1007/BF00819665

Cite this article as:
Aabloo, A., French, A.D., Mikelsaar, RH. et al. Cellulose (1994) 1: 161. doi:10.1007/BF00819665

Abstract

Energies for various trial packing arrangements of unit cells for the Iα and Iβ phases of native cellulose discovered by Sugiyamaet al. were evaluated. Both a rigid-ring method, PLMR, and the full-optimization, molecular mechanics program, MM3(90), were used. For both phases the models that had the lowest PLMR energy also had the lowest MM3 energy. Both calculated models have the chains packed ‘up’, O6s intg positions, and the same sheets of hydrogen-bonded chains. The Iβ structure model is essentially identical to that proposed previously for ramie cellulose by Woodcock and Sarko. It is also the same as the best parallel model previously proposed that was based on the X-ray data of Mann, Gonzalez and Wellard, once the various unit cell conventions are considered. Also, the energies from both methods for all three celluloses, Iα, Iβ and II, are in the order that rationalizes their relative stabilites.

Keywords

cellulose I molecular mechanics crystal structure molecular modelling 

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Copyright information

© Blackie Academic & Professional 1994

Authors and Affiliations

  • Alvo Aabloo
    • 1
  • Alfred D. French
    • 2
  • Raik-Hiio Mikelsaar
    • 3
  • Aleksandr J. Pertsin
    • 4
  1. 1.Institute of Experimental Physics and TechnologyUniversity of TartuTartuEstonia
  2. 2.Southern Regional Research CenterUS Department of AgricultureNew OrleansUSA
  3. 3.Institute of General and Molecular PathologyUniversity of TartuTartuEstonia
  4. 4.Institute of Element-Organic CompoundsMoscowRussia

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