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

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

    1 Citation (Scopus)

    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.

    Original languageEnglish
    Title of host publicationProceedings of the 2010 IEEE International Conference on Solid Dielectrics, ICSD 2010
    DOIs
    Publication statusPublished - 2010
    Event2010 IEEE International Conference on Solid Dielectrics, ICSD 2010 - Potsdam
    Duration: 2010 Jul 42010 Jul 9

    Other

    Other2010 IEEE International Conference on Solid Dielectrics, ICSD 2010
    CityPotsdam
    Period10/7/410/7/9

    Fingerprint

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

    Keywords

    • Complex permittivity
    • Density functional theory
    • Molecular vibration
    • Polylactide
    • Terahertz spectroscopy

    ASJC Scopus subject areas

    • Electrical and Electronic Engineering

    Cite this

    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. In 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.

    Research output: Chapter in Book/Report/Conference proceedingConference 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. in 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. In 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.
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    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",
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    AU - Sato, R.

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    AU - Ohki, Yoshimichi

    AU - Mizuno, M.

    AU - Fukunaga, K.

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    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.

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