Structure of Cellulose. 2. Low-Energy Crystalline Arrangements

Istvan Simon, Leslie Glasser, Harold Scheraga, R. St J.John Manley

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Abstract

Low-energy conformations and arrangements of cellulose chains in a crystalline structure have been investigated. Both metastable parallel and stable antiparallel arrangements exist. By analogy with the unit cell parameters and hydrogen bond networks suggested from X-ray diffraction data, the most stable parallel and antiparallel arrangements correspond to the cellulose I and II structures, respectively. Some low-energy structures obtained in the computations might correspond to cellulose III and IV, but the available experimental data are too incomplete to enable a definite identification to be made. Our data also suggest the presence of some structural inhomogeneity along and on the surface of the microfiber. Such inhomogeneities have been reported earlier, based on electron microscopy. A two-chain and an eight-chain unit cell model have been compared. The differences in conformation, packing arrangements, and energy are quite small and are at about the limit of experimental accuracy. A model is suggested for the transformation from metastable parallel-chain cellulose I to the more stable antiparallel chain cellulose II during mercerization.

Original languageEnglish
Pages (from-to)990-998
Number of pages9
JournalMacromolecules
Volume21
Issue number4
DOIs
Publication statusPublished - Jan 1 1988

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ASJC Scopus subject areas

  • Organic Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry
  • Materials Chemistry

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