Volumetric behavior and solution microstructure of methanol-water mixture in sub- and supercritical state via density measurement and MD simulation

Takumi Ono, Shunsuke Kobayashi, Taka aki Hoshina, Yoshiyuki Sato, Hiroshi Inomata

研究成果: Article査読

17 被引用数 (Scopus)

抄録

Densities of methanol-water mixtures at 350°C and 20-35MPa were measured with a laser-doppler vibrating densimeter. Excess molar volumes of methanol-water mixtures changed from negative to positive as methanol composition increased from Xm=0 to Xm=1. The composition dependence of the aqueous solution at high temperature and pressure was investigated from the microscopic viewpoint using molecular dynamics calculations. Characteristic changes, which imply that intermolecular interactions change from relatively attractive to relatively repulsive, were observed in the trends of the radial distribution function, internal energy and self-diffusion coefficients are corresponding to volumetric behavior.

本文言語English
ページ(範囲)55-59
ページ数5
ジャーナルFluid Phase Equilibria
302
1-2
DOI
出版ステータスPublished - 2011 3 15

ASJC Scopus subject areas

  • 化学工学(全般)
  • 物理学および天文学(全般)
  • 物理化学および理論化学

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