STRUCTURE OF CELLULOSE. 2. LOW-ENERGY CRYSTALLINE ARRANGEMENTS.

I. Simon, Leslie Glasser, Harold A. Scheraga, R. St. John Manley

Research output: Contribution to journalArticle

43 Citations (Scopus)

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. 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
Publication statusPublished - Apr 1988

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Cellulose
Crystalline materials
Mercerization
Conformations
Identification (control systems)
Hydrogen bonds
X ray diffraction

ASJC Scopus subject areas

  • Materials Chemistry

Cite this

Simon, I., Glasser, L., Scheraga, H. A., & St. John Manley, R. (1988). STRUCTURE OF CELLULOSE. 2. LOW-ENERGY CRYSTALLINE ARRANGEMENTS. Macromolecules, 21(4), 990-998.

STRUCTURE OF CELLULOSE. 2. LOW-ENERGY CRYSTALLINE ARRANGEMENTS. / Simon, I.; Glasser, Leslie; Scheraga, Harold A.; St. John Manley, R.

In: Macromolecules, Vol. 21, No. 4, 04.1988, p. 990-998.

Research output: Contribution to journalArticle

Simon, I, Glasser, L, Scheraga, HA & St. John Manley, R 1988, 'STRUCTURE OF CELLULOSE. 2. LOW-ENERGY CRYSTALLINE ARRANGEMENTS.', Macromolecules, vol. 21, no. 4, pp. 990-998.
Simon I, Glasser L, Scheraga HA, St. John Manley R. STRUCTURE OF CELLULOSE. 2. LOW-ENERGY CRYSTALLINE ARRANGEMENTS. Macromolecules. 1988 Apr;21(4):990-998.
Simon, I. ; Glasser, Leslie ; Scheraga, Harold A. ; St. John Manley, R. / STRUCTURE OF CELLULOSE. 2. LOW-ENERGY CRYSTALLINE ARRANGEMENTS. In: Macromolecules. 1988 ; Vol. 21, No. 4. pp. 990-998.
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