Gibbs ensemble Monte Carlo simulations of binary vapour-liquid-liquid equilibrium : application to n-hexane/water and ethane/ethanol systems

• Gibbs ensemble Monte Carlo (GEMC) simulations in the isochoric-isothermal (NVT) ensemble were used to simulate vapour-liquid-liquid equilibrium (VLLE) for binary n-hexane-water and ethane-ethanol mixtures. The GEMC simulation of binary VLLE data proved to be extremely difficult and that is probably the reason why the open literature is so sparse with simulations for these types of systems. The results presented in this paper are to our knowledge the first successful binary three-phase GEMC simulations of non-idealised fluid systems. This paper also shows that the isobaric-isothermal (NPT) ensemble is unsuitable for the simulation of phase equilibria of binary three-phase systems.

Subject headings

NATURVETENSKAP  -- Kemi -- Materialkemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Materials Chemistry (hsv//eng)

Keyword

datormodellering

Energi och material

Publication and Content Type

ref (subject category)

art (subject category)