2015年1月
Computational study to evaluate the birefringence of uniaxially oriented film of cellulose triacetate
CARBOHYDRATE RESEARCH
- ,
- 巻
- 402
- 号
- 開始ページ
- 146
- 終了ページ
- 151
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1016/j.carres.2014.10.021
- 出版者・発行元
- ELSEVIER SCI LTD
The intrinsic birefringence of a cellulose triacetate (CTA) film is evaluated using the polarizability of the monomer model of the CTA repeating unit, which is calculated using the density functional theory (DFT). Since the CTA monomer is known to have three rotational isomers, referred to as gg, gt, and tg, the intrinsic birefringence of these isomers is evaluated separately. The calculation indicates that the monomer CTA with gg and gt structures shows a negative intrinsic birefringence, whereas the monomer unit with a tg structure shows a positive intrinsic birefringence. By using these values, a model of the uniaxially elongated CTA film is constructed with a molecular dynamics simulation, and the orientation birefringence of the film model was evaluated. The result indicates that the film has negative orientation birefringence and that its value is in good agreement with experimental results. (C) 2014 Elsevier Ltd. All rights reserved.
- リンク情報
-
- DOI
- https://doi.org/10.1016/j.carres.2014.10.021
- Web of Science
- https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000346825800019&DestApp=WOS_CPL
- URL
- http://www.scopus.com/inward/record.url?eid=2-s2.0-84919623151&partnerID=MN8TOARS
- URL
- http://orcid.org/0000-0003-0566-4669
- ID情報
-
- DOI : 10.1016/j.carres.2014.10.021
- ISSN : 0008-6215
- eISSN : 1873-426X
- ORCIDのPut Code : 36301370
- SCOPUS ID : 84919623151
- Web of Science ID : WOS:000346825800019