Molecular dynamics simulations and diffraction-based analysis of the native cellulose fibre: Structural modelling of the I-α and I-β phases and their interconversion

Polymer

Volumn 37, Issue 10, 1996, Pages 1833-1839

  Hardy, Barry J ^a   Sarko, Anatole ^b  

^a UNIVERSITY OF OXFORD   (United Kingdom)

^b STATE UNIVERSITY OF NEW YORK   (United States)

Author keywords

Cellulose; Molecular dynamics; X ray diffraction

Indexed keywords

CELLULOSE FIBRES; MOLECULAR DYNAMICS;

COMPUTER SIMULATION; HYDROGEN BONDS; ISOMERIZATION; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MORPHOLOGY; PHASE TRANSITIONS; X RAY DIFFRACTION;

CELLULOSE FIBRE; GLYCOSIDIC TORSIONS; HYDROGEN BOND BREAKAGE;

CELLULOSE;

EID: 0029657408     PISSN: 00323861     EISSN: None     Source Type: Journal    
DOI: 10.1016/0032-3861(96)87299-5     Document Type: Article

References (21)

1. VanderHart, D. L. and Atalla, R. H. Macromolecules 1984, 17, 1465
2. Sugiyama, J., Vuong, R. and Chanzy, H. Macromolecules 1991, 24, 4168
3. Sugiyama, J., Persson, J. and Chanzy, H. Macromolecules 1991, 24, 2461
4. Debzi, E. M., Chanzy, H., Sugiyama, J., Tekely, P. and Excoffier, G. Macromolecules 1991, 24, 6816
5. Hardy, B. J., PhD Dissertation, Syracuse University, 1990
6. Hardy, B. J. and Sarko, A. J. Comput. Chem. 1993, 14, 831
7. Hardy, B. J. and Sarko, A. J. Comput. Chem. 1993, 14, 848
8. Simon, I., Scheraga, H. A. and Manley, R. St John Macromolecules 1988, 21, 983
9. Aabloo, A. and French, A. D. Macromol. Theory. Simul. 1994, 3, 185
10. French, A. D., Miller, D. P. and Aabloo, A. Int. J. Biol. Macromol. 1993, 15, 30
11. French, A. D., Tran, V. H. and Perez, S. ACS Symp. Ser. 1990, 430, 191
12. Henrissat, B., Perez, S., Tvaroska, I. and Winter, W. T. ACS Symp. Ser. 1987, 340, 38
13. Cellulose Division, American Chemical Society, Fall '92 Washington DC Meeting, Abstracts, 1992; Polymer Division, American Chemical Society, Anaheim Meeting, 1995; ACS Polym. Prepr. 1995, 36, 640
14. Cellulose Division, American Chemical Society, Fall '92 Washington DC Meeting, Abstracts, 1992; Polymer Division, American Chemical Society, Anaheim Meeting, 1995; ACS Polym. Prepr. 1995, 36, 640
15. Cellulose Division, American Chemical Society, Fall '92 Washington DC Meeting, Abstracts, 1992; Polymer Division, American Chemical Society, Anaheim Meeting, 1995; ACS Polym. Prepr. 1995, 36, 640
16. Woodcock, C. and Sarko, A. Macromolecules 1980, 13, 1183
17. Brooks, B. R., Bruccoleri, R. E., Olafson, B. D., States, D. J., Swaminathan, S. and Karplus, M. J. Comput. Chem. 1993, 4, 187
18. Verlet, L. Phys. Rev. 1967, 159, 98
19. Zugenmaier, P. and Sarko, A. Biopolymers 1976, 15, 2121
20. Heiner, A. P., Sugiyama J. and Teleman, O. Carbohydr. Res. in press
21. Gutierrez, A., Hardy, B. J., Lesiak, K., Seidl, E. and Widmalm, G. submitted for publication