Experimental and numerical analyses of molecular vibrations in amorphous and crystalline polylactide at terahertz frequencies

N. Fuse, R. Sato, K. Itoh, Yoshimichi Ohki, M. Mizuno, K. Fukunaga

    研究成果: Conference contribution

    1 引用 (Scopus)

    抄録

    Terahertz spectra were obtained for polylactide, and analyzed by numerical calculations based on the density functional theory. An absorption band was observed at around 50 cm-1, which becomes larger when the THz electric field is parallel to the sample drawing direction. An absorption peak with a similar directional dependence appears at around 40 cm-1 in the simulation, which is due to normal-mode molecular vibrations parallel to the molecular helix. Since the 50-cm-1 absorption decreases with an increase in crystallinity and the permittivity shows a step-like downward change, the molecular vibrations responsible for the 50 cm-1 band seems to be subjected to strong damping in amorphous regions. On the other hand, another absorption peak at 65 cm-1 with a positive dependence on the sample's crystallinity is likely to be due to some lattice vibration, since it does not appear in the calculations that only deal with intramolecular vibration.

    元の言語English
    ホスト出版物のタイトルProceedings of the 2010 IEEE International Conference on Solid Dielectrics, ICSD 2010
    DOI
    出版物ステータスPublished - 2010
    イベント2010 IEEE International Conference on Solid Dielectrics, ICSD 2010 - Potsdam
    継続期間: 2010 7 42010 7 9

    Other

    Other2010 IEEE International Conference on Solid Dielectrics, ICSD 2010
    Potsdam
    期間10/7/410/7/9

    Fingerprint

    Molecular vibrations
    Crystalline materials
    Lattice vibrations
    Density functional theory
    Absorption spectra
    Permittivity
    Damping
    Electric fields

    ASJC Scopus subject areas

    • Electrical and Electronic Engineering

    これを引用

    Fuse, N., Sato, R., Itoh, K., Ohki, Y., Mizuno, M., & Fukunaga, K. (2010). Experimental and numerical analyses of molecular vibrations in amorphous and crystalline polylactide at terahertz frequencies. : Proceedings of the 2010 IEEE International Conference on Solid Dielectrics, ICSD 2010 [5568145] https://doi.org/10.1109/ICSD.2010.5568145

    Experimental and numerical analyses of molecular vibrations in amorphous and crystalline polylactide at terahertz frequencies. / Fuse, N.; Sato, R.; Itoh, K.; Ohki, Yoshimichi; Mizuno, M.; Fukunaga, K.

    Proceedings of the 2010 IEEE International Conference on Solid Dielectrics, ICSD 2010. 2010. 5568145.

    研究成果: Conference contribution

    Fuse, N, Sato, R, Itoh, K, Ohki, Y, Mizuno, M & Fukunaga, K 2010, Experimental and numerical analyses of molecular vibrations in amorphous and crystalline polylactide at terahertz frequencies. : Proceedings of the 2010 IEEE International Conference on Solid Dielectrics, ICSD 2010., 5568145, 2010 IEEE International Conference on Solid Dielectrics, ICSD 2010, Potsdam, 10/7/4. https://doi.org/10.1109/ICSD.2010.5568145
    Fuse N, Sato R, Itoh K, Ohki Y, Mizuno M, Fukunaga K. Experimental and numerical analyses of molecular vibrations in amorphous and crystalline polylactide at terahertz frequencies. : Proceedings of the 2010 IEEE International Conference on Solid Dielectrics, ICSD 2010. 2010. 5568145 https://doi.org/10.1109/ICSD.2010.5568145
    Fuse, N. ; Sato, R. ; Itoh, K. ; Ohki, Yoshimichi ; Mizuno, M. ; Fukunaga, K. / Experimental and numerical analyses of molecular vibrations in amorphous and crystalline polylactide at terahertz frequencies. Proceedings of the 2010 IEEE International Conference on Solid Dielectrics, ICSD 2010. 2010.
    @inproceedings{1af7aff771f1424199c3b9485ac02dae,
    title = "Experimental and numerical analyses of molecular vibrations in amorphous and crystalline polylactide at terahertz frequencies",
    abstract = "Terahertz spectra were obtained for polylactide, and analyzed by numerical calculations based on the density functional theory. An absorption band was observed at around 50 cm-1, which becomes larger when the THz electric field is parallel to the sample drawing direction. An absorption peak with a similar directional dependence appears at around 40 cm-1 in the simulation, which is due to normal-mode molecular vibrations parallel to the molecular helix. Since the 50-cm-1 absorption decreases with an increase in crystallinity and the permittivity shows a step-like downward change, the molecular vibrations responsible for the 50 cm-1 band seems to be subjected to strong damping in amorphous regions. On the other hand, another absorption peak at 65 cm-1 with a positive dependence on the sample's crystallinity is likely to be due to some lattice vibration, since it does not appear in the calculations that only deal with intramolecular vibration.",
    keywords = "Complex permittivity, Density functional theory, Molecular vibration, Polylactide, Terahertz spectroscopy",
    author = "N. Fuse and R. Sato and K. Itoh and Yoshimichi Ohki and M. Mizuno and K. Fukunaga",
    year = "2010",
    doi = "10.1109/ICSD.2010.5568145",
    language = "English",
    isbn = "9781424479443",
    booktitle = "Proceedings of the 2010 IEEE International Conference on Solid Dielectrics, ICSD 2010",

    }

    TY - GEN

    T1 - Experimental and numerical analyses of molecular vibrations in amorphous and crystalline polylactide at terahertz frequencies

    AU - Fuse, N.

    AU - Sato, R.

    AU - Itoh, K.

    AU - Ohki, Yoshimichi

    AU - Mizuno, M.

    AU - Fukunaga, K.

    PY - 2010

    Y1 - 2010

    N2 - Terahertz spectra were obtained for polylactide, and analyzed by numerical calculations based on the density functional theory. An absorption band was observed at around 50 cm-1, which becomes larger when the THz electric field is parallel to the sample drawing direction. An absorption peak with a similar directional dependence appears at around 40 cm-1 in the simulation, which is due to normal-mode molecular vibrations parallel to the molecular helix. Since the 50-cm-1 absorption decreases with an increase in crystallinity and the permittivity shows a step-like downward change, the molecular vibrations responsible for the 50 cm-1 band seems to be subjected to strong damping in amorphous regions. On the other hand, another absorption peak at 65 cm-1 with a positive dependence on the sample's crystallinity is likely to be due to some lattice vibration, since it does not appear in the calculations that only deal with intramolecular vibration.

    AB - Terahertz spectra were obtained for polylactide, and analyzed by numerical calculations based on the density functional theory. An absorption band was observed at around 50 cm-1, which becomes larger when the THz electric field is parallel to the sample drawing direction. An absorption peak with a similar directional dependence appears at around 40 cm-1 in the simulation, which is due to normal-mode molecular vibrations parallel to the molecular helix. Since the 50-cm-1 absorption decreases with an increase in crystallinity and the permittivity shows a step-like downward change, the molecular vibrations responsible for the 50 cm-1 band seems to be subjected to strong damping in amorphous regions. On the other hand, another absorption peak at 65 cm-1 with a positive dependence on the sample's crystallinity is likely to be due to some lattice vibration, since it does not appear in the calculations that only deal with intramolecular vibration.

    KW - Complex permittivity

    KW - Density functional theory

    KW - Molecular vibration

    KW - Polylactide

    KW - Terahertz spectroscopy

    UR - http://www.scopus.com/inward/record.url?scp=77958062031&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=77958062031&partnerID=8YFLogxK

    U2 - 10.1109/ICSD.2010.5568145

    DO - 10.1109/ICSD.2010.5568145

    M3 - Conference contribution

    SN - 9781424479443

    BT - Proceedings of the 2010 IEEE International Conference on Solid Dielectrics, ICSD 2010

    ER -