Hostname: page-component-8448b6f56d-sxzjt Total loading time: 0 Render date: 2024-04-19T11:29:52.798Z Has data issue: false hasContentIssue false
  • English
  • Français

Ab initio studies of the crystal structure of cellulose triacetate I

Published online by Cambridge University Press:  11 July 2012

Takanori Kobayashi ,
Daichi Hayakawa ,
Tegshjargal Khishigjargal  and
Kazuyoshi Ueda
Takanori Kobayashi
Affiliation:
Department of Chemistry, Graduate School of Engineering, Yokohama National University, 79-5 Tokiwadai, Hodogaya, Yokohama, Kanagawa 240-8501, JAPAN
Daichi Hayakawa
Affiliation:
Department of Chemistry, Graduate School of Engineering, Yokohama National University, 79-5 Tokiwadai, Hodogaya, Yokohama, Kanagawa 240-8501, JAPAN
Tegshjargal Khishigjargal
Affiliation:
Department of Chemistry, Graduate School of Engineering, Yokohama National University, 79-5 Tokiwadai, Hodogaya, Yokohama, Kanagawa 240-8501, JAPAN
Kazuyoshi Ueda
Affiliation:
Department of Chemistry, Graduate School of Engineering, Yokohama National University, 79-5 Tokiwadai, Hodogaya, Yokohama, Kanagawa 240-8501, JAPAN
Get access

Abstract

We have investigated crystal structure of cellulose triacetate I (CTA I) by using first principal density functional theory (DFT) calculation. The results are in good agreement with the experimentally obtained crystal structure when we used the cutoff energy higher than 70 Ry. However, the cell parameters calculated without dispersion correction are overestimated the results compared to the experimental value. Contrary, with the inclusion of dispersion correction, the cell parameters were calculated slightly smaller than the experimental one. The smaller cell parameter can be considered to be reasonable because the effect of the thermal expansion is not included in the density functional calculation. That is, inclusion of the dispersion term is important in the calculation of this crystal structure of CTA I.

Keywords

crystalpolymersimulation
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1470: Symposium XX – Computational Materials Design in Heterogeneous Systems , 2012 , mrss12-1470-xx03-05
Copyright
Copyright © Materials Research Society 2012

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1. Sprague, B. S., Riley, J. L., and Noether, H. D., Text. Res. J. 28, 275 (1958).10.1177/004051755802800401Google Scholar
2. Stipanovic, A. J. and Sarko, A., Polymer 19, 3 (1978).10.1016/0032-3861(78)90164-7Google Scholar
3. VanderHart, D. L., Hyatt, J. A., Atalla, R. H., and Tirumalai, V. C., Macromolecules 29, 730 (1996).10.1021/ma9501860Google Scholar
4. Wolf, R. M., Francotte, E., Glasser, L., Simon, I., and Sheraga, H. A., Macromolecules 25, 709 (1992).10.1021/ma00028a033Google Scholar
5. Sikorski, P., Wada, M., Heux, L., Shintani, H., and Stokke, B. T., Macromolecules 37, 4547 (2004).10.1021/ma0498520Google Scholar
6. Kono, H., Erata, T., and Takai, M., J. Am. Chem. Soc. 124, 7512 (2002).10.1021/ja010705gGoogle Scholar
7. Bučko, T., Tunega, D., Ángyán, J. G., and Hafner, J., J. Phys. Chem. A 115, 10097 (2011).10.1021/jp205827yGoogle Scholar
8. Li, Y., Lin, M., and Davenport, J. W., J. Phys. Chem. C 115, 11533 (2011).10.1021/jp2006759Google Scholar
9. Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G. L., Cococcioni, M., Dabo, I., Dal. Corso, A., Fabris, S., Fratesi, G., de Gironcoli, S., Gebauer, R., Gerstmann, U., Gougoussis, C., Kokalj, A., Lazzeri, M., Martin-Samos, L., Marzari, N., Mauri, F., Mazzarello, R., Paolini, S., Pasquarello, A., Paulatto, L., Sbraccia, C., Scandolo, S., Sclauzero, G., Seitsonen, A. P., Smogunov, A., Umari, P., and Wentzcovitch, R. M., J. Phys. Condens. Matter 21, 395502 (2009).10.1088/0953-8984/21/39/395502Google Scholar
10. http://www.quantum-espresso.org/index.php Google Scholar
11. Monkhorst, H. J., and Pack, J. D., Phys. Rev. B 13, 5188 (1976).10.1103/PhysRevB.13.5188Google Scholar
12. Perdew, J. P., Burke, K., and Ernzerhof, M., Phys. Rev. Lett. 77, 3865 (1996).10.1103/PhysRevLett.77.3865Google Scholar
13. Grimme, S. J., J. Comput. Chem. 27, 1787 (2006).10.1002/jcc.20495Google Scholar
14. Pickard, C. J., and Mauri, F., Phys. Rev. B, 63, 245101 (2001).10.1103/PhysRevB.63.245101Google Scholar
15. Hayakawa, D., Ueda, K., Yamane, T., Miyamoto, H., and Horii, F., Carbohydr. Res. 346, 2940 (2011).10.1016/j.carres.2011.10.019Google Scholar
16. Wada, M., and Hori, R., J. Polymer Sci B: Polymer Phys. 47, 517 (2009).10.1002/polb.21657Google Scholar