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Molecular Dynamics Simulation of Poly(Ether Ether Ketone) (PEEK) Polymer to Analyze Intermolecular Ordering by Low Wavenumber Raman Spectroscopy and X-ray Diffraction

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Title: Molecular Dynamics Simulation of Poly(Ether Ether Ketone) (PEEK) Polymer to Analyze Intermolecular Ordering by Low Wavenumber Raman Spectroscopy and X-ray Diffraction
Authors: Yang, Xiaoran Browse this author
Yokokura, Seiya Browse this author →KAKEN DB
Nagahama, Taro Browse this author →KAKEN DB
Yamaguchi, Makoto Browse this author
Shimada, Toshihiro Browse this author →KAKEN DB
Keywords: poly(ether ether ketone) (PEEK)
molecular dynamics simulation
low wavenumber Raman spectroscopy
Issue Date: 2-Dec-2022
Publisher: MDPI
Journal Title: Polymers
Volume: 14
Issue: 24
Start Page: 5406
Publisher DOI: 10.3390/polym14245406
Abstract: Poly(ether ether ketone) (PEEK) is an important engineering plastic and evaluation of its local crystallinity in composites is critical for producing strong and reliable mechanical parts. Low wavenumber Raman spectroscopy and X-ray diffraction are promising techniques for the analysis of crystal ordering but a detailed understanding of the spectra has not been established. Here, we use molecular dynamics combined with a newly developed approximation to simulate local vibrational features to understand the effect of intermolecular ordering in the Raman spectra. We found that intermolecular ordering does affect the low wavenumber Raman spectra and the X-ray diffraction as observed in the experiment. Raman spectroscopy of intermolecular vibration modes is a promising technique to evaluate the local crystallinity of PEEK and other engineering plastics, and the present technique offers an estimation without requiring heavy computational resources.
Type: article
URI: http://hdl.handle.net/2115/87977
Appears in Collections:工学院・工学研究院 (Graduate School of Engineering / Faculty of Engineering) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

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