Surface Structure of Organic Carbonate Liquids Investigated by Molecular Dynamics Simulation and Sum Frequency Generation Spectroscopy

研究成果: Article査読

16 被引用数 (Scopus)

抄録

The vapor-liquid interface structures of two typical organic carbonates, propylene carbonate (PC) and dimethyl carbonate (DMC), are investigated in collaboration of sum frequency generation (SFG) spectroscopy and molecular dynamics (MD) simulation. The present general molecular model for organic carbonates well reproduces various liquid properties, including density, heat of vaporization, and infrared, Raman and SFG spectra. The MD simulation revealed contrasting interface structures between PC and DMC. The PC interface exhibits layered structure of oscillatory orientation, while the DMC interface is quite random. The structural feature of the PC interface is mainly attributed to dimer formation of PC molecules. We elucidated that the different surface structures are manifested in their Im[(2)] SFG spectra in the C - O stretching band, showing opposite signs of bipolar peaks between the two liquids.

本文言語English
ページ(範囲)15185-15197
ページ数13
ジャーナルJournal of Physical Chemistry C
120
28
DOI
出版ステータスPublished - 2016 7 21

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • エネルギー(全般)
  • 物理化学および理論化学
  • 表面、皮膜および薄膜

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