Relation between volume expansion and hydrogen bond networks for CO 2-alcohol mixtures at 40 °C

Tsutomu Aida, Takafumi Aizawa, Mitsuhiro Kanakubo, Hiroshi Nanjo

研究成果: Article査読

27 被引用数 (Scopus)

抄録

We experimentally determined the density and mole fraction of CO 2 (xCO2) for CO2-alcohol (methanol, ethanol, propanol, butanol, isopropyl alcohol, and tert-butyl alcohol) mixtures and performed molecular dynamics (MD) simulations to study the mechanisms of volume expansion at 40 °C. The volume as calculated by vapor-liquid equilibrium (VLE) data increased with decreasing alkyl chain length, although there was no effect of branched alkyl groups. Analysis of the hydrogen bond network showed that the average number of hydrogen bonds per alcohol molecule decreased with increasing branched methyl groups. At pure alcohol condition, large size hydrogen bond networks were made. With further addition of CO 2 molecules, it became difficult to contain the large hydrogen bond networks. Furthermore, the hydrogen bond networks changed to a cyclic pentamer or tetramer, and volume expansion occurred.

本文言語English
ページ(範囲)13628-13636
ページ数9
ジャーナルJournal of Physical Chemistry B
114
43
DOI
出版ステータスPublished - 2010 11 4
外部発表はい

ASJC Scopus subject areas

  • 物理化学および理論化学
  • 表面、皮膜および薄膜
  • 材料化学

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