Binary phase behavior and aggregation of dilute methanol in supercritical carbon dioxide: A Monte Carlo simulation study

John M. Stubbs, J. Ilja Siepmann

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Abstract

The thermophysical properties of mixtures containing supercritical carbon dioxide and methanol were studied using configurational bias Monte Carlo simulations in the Gibbs and isobaric-isothermal ensembles. The binary vapor liquid coexistence curves were also calculated at 333.15 and 151.15 K. The self association of methanol in supercritical carbon dioxide was also investigated near the mixture critical point over a range of temperatures and pressures. It was found that the decrease of the entropic penalty and of the enthalpic benefit upon increasing pressure or solvent density mostly cancelled each other's effect on aggregate formations.

Original languageEnglish (US)
Pages (from-to)1525-1534
Number of pages10
JournalJournal of Chemical Physics
Volume121
Issue number3
DOIs
StatePublished - Jul 15 2004

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