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

Tsutomu Aida, Takafumi Aizawa, Mitsuhiro Kanakubo, Hiroshi Nanjo

Research output: Contribution to journalArticlepeer-review

26 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)13628-13636
Number of pages9
JournalJournal of Physical Chemistry B
Issue number43
Publication statusPublished - 2010 Nov 4
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry


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