Molecular dynamics simulation of poly(ether ether ketone) (peek) polymer to analyze intermolecular ordering by low wavenumber raman spectroscopy and x-ray diffraction

HIGHLIGHTS

• who: Xiaoran Yang and collaborators from the Graduate School of Chemical Science, Hokkaido University, Kita , Nishi, Kita-ku, Sapporo, Japan have published the Article: Molecular Dynamics Simulation of Poly(Ether Ether Ketone) (PEEK) Polymer to Analyze Intermolecular Ordering by Low Wavenumber Raman Spectroscopy and X-ray Diffraction, in the Journal: Polymers 2022, 5406 of /2022/
• what: The approach is to use an approximate local valence electron_density. In the following, the authors show the Fourier transform of u03c1, not u03c12, to show the small features in the figures. It is desired to combine the MD with . . .
  

   

  

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