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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
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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

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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

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References

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