Molecular dynamics study of thermodynamic properties of cellulose Iβ crystal

Acta Chimica Sinica

Volumn 69, Issue 2, 2011, Pages 163-168

  Liao, Ruijin ^a   Zhu, Mengzhao ^a   Yan, Jiaming ^a   Yang, Lijun ^a   Zhou, Xin ^a  

^a CHONGQING UNIVERSITY   (China)

Author keywords

Cellulose I crystal; Density distribution; Hydrogen bond density; Mechanical properties; Movement of chains; Temperature

Indexed keywords

EID: 84880851643     PISSN: 05677351     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (28)

1. Thomas, A.; Prevost, T. V. IEEE Electrical Insulation Magazine 2006, 22, 28.
2. Oommen, T. V.; Thomas A. IEEE Electrical Insulation Magazine. 2006, 22, 5.
3. James, F. M.; Cathy, E. S.; Philip, E. M.; Pierfrancesco, Z.; Robert, W. T.; Junji, S.; Michael, E. H.; John, W. B. Carbohydr. Res. 2006, 341, 138.
4. Nishikawa, S.; Ono, S. P. Tokyo Math. Phys. Soc. 1913, 7, 131.
5. Meyer, K. H.; Mark, H.; Ber, D. Chem. Ges. 1928, 61, 593.
6. Meyer, K. H.; Misch, L. Helv. Chim. Acta 1937, 20, 232.
7. Atalla, R. H.; VanderHart, D. L. Science 1984, 223, 283.
8. Nishiyama, Y.; Langan, P.; Chanzy, H. J. Am. Chem. Soc. 2002, 124, 9074.
9. Finekenstadt, V. L.; Millane, R. P. Macromolecules 1998, 31, 7776.
10. Mazeau, K.; Heux, L. J. Phys. Chem. B 2003, 107, 2394.
11. Bergenstahle, M.; Berglund, L. A.; Mazeau, K. J. Phys. Chem. B 2007, 111, 9138.
12. Tanaka, F.; Iwata, T. Cellulose 2006, 13, 509.
13. Finkenstadt, V. L.; Millane, R. P. Macromolecules 1998, 31, 7776.
14. von Guggenberg, P. A.; Melcher J. R. In Properties and Applications of Dielectric Materials, Proceedings of the 3rd International Conference, Tokyo, 1991, pp. 1258-1261.
15. Maple, J. R.; Dinur, U.; Hagler, A. T. Proc. Nat. Acad. Sci. 1988, 85, 5350.
16. Maple, J. R.; Hwang, M. J.; Stockfisch, T. P.; Dinur, U. Waldman, M.; Ewig, C. S.; Hagler, A. T. J. Comput. Chem. 1994, 15, 162.
17. Maple, J. R.; Hwang, M. J.; Stockfisch, T. P.; Hagler, A. T. Israel J. Chem. 1994, 34, 195.
18. Sun, H.; Mumby, S. J.; Maple, J. R.; Hagler, A. T. J. Am. Chem. Soc. 1994, 116, 2978.
19. Sun, H. Macromolecules 1995, 28, 701.
20. Andrea, T. A.; Swope, W. C.; Andersen, H. C. J. Chem. Phys. 1983, 79, 4576.
21. Allen, M. P.; Tildesley, D. J. In Computer Simulation of Liquids, Vol. 4, Ed.: Tedeng, M. K., Clarendon, New York, 1987, Chapter 4.2.
22. Ewald, P. P. Ann. Phys. 1921, 64, 253.
23. Materials Studio 4.0, discover/Accelrys: San Diego, Ca, 2005.
24. Wu, J. L. Mechanics of Elasticity, Tongji University Press, Shanghai, 1993 (in Chinese).
25. Sun, H. J. Phys. Chem. B 1998, 102, 7338.
26. Nishino, T.; Takano, K.; Nakamae, K. J. Polym. Sci. B: Polym. Phys. 1995, 33, 1647.
27. Xiang, B. M.S. Thesis, Chongqing University, Chongqing, 2008 (in Chinese).
28. Verma, P.; Roy, M.; Verma, A.; Bhanot, V.; Pandey, O. P. In Solid Dielectrics, Proceedings of the 2004 IEEE International Conference, 2004, pp. 657-660.