Assessment of the potential models of acetone/CO2 and ethanol/CO2 mixtures by computer simulation and thermodynamic integration in liquid and supercritical states

Binary mixtures of CO(2) with ethanol and with acetone are studied by computer simulation, including extensive free energy calculations done by the method of thermodynamic integration, at 313 K, i.e., above the critical point of CO(2) in the entire composition range. The calculations are repeated wi...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2011-01, Vol.13 (36), p.16272-16281
Hauptverfasser:	Idrissi, Abdenacer, Vyalov, Ivan, Kiselev, Mikhail, Jedlovszky, Pál
Format:	Artikel
Sprache:	eng
Schlagworte:	Acetone Carbon dioxide Chemical Physics Chemical Sciences Computer simulation Ethanol Ethyl alcohol Free energy Mathematical models Molar volume or physical chemistry Physics Theoretical and
Online-Zugang:	Volltext
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