Molecular simulation of the high-pressure phase equilibrium of the system carbon dioxide-methanol-water

T. Kristóf, Johannes Vorholz, Gerd Maurer

Research output: Article

15 Citations (Scopus)

Abstract

The high-pressure phase equilibrium of the system carbon dioxide-methanol-water was studied by molecular simulation at temperatures near the critical temperature of carbon dioxide. The system was modeled by multisite Lennard-Jones plus Coulomb intermolecular potentials with common combining rules for unlike site interactions. Good agreement was observed between experimental and simulated phase equilibrium data. Reasonably accurate predictions were obtained for the two-phase liquid-liquid and three-phase liquid-liquid-vapor coexistences.

Original languageEnglish
Pages (from-to)7547-7553
Number of pages7
JournalJournal of Physical Chemistry B
Volume106
Issue number30
DOIs
Publication statusPublished - aug. 1 2002

Fingerprint

Carbon Dioxide
Phase equilibria
Methanol
carbon dioxide
Carbon dioxide
liquid phases
methyl alcohol
Water
Liquids
liquids
water
critical temperature
simulation
vapors
predictions
Vapors
interactions
Temperature
temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Molecular simulation of the high-pressure phase equilibrium of the system carbon dioxide-methanol-water. / Kristóf, T.; Vorholz, Johannes; Maurer, Gerd.

In: Journal of Physical Chemistry B, Vol. 106, No. 30, 01.08.2002, p. 7547-7553.

Research output: Article

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