(190aa) Computer Simulations of Vapor-Liquid-Liquid Equilibria Involving Hydrocarbons and Water

Moodley, S., University of KwaZulu Natal
Ahlström, P., University College of Borås
Bolton, K., University of Borås
Ramjugernath, D., University of KwaZulu-Natal

In this work three-phase equilibria between hydrocarbons and water and their mixed vapor phase are studied unsing Gibbs Ensemble Monte Carlo simulations. In earlier investigations phase equilibria between a single liquid and a single vapour phase of the pure components like water [1], pure hydrocarbons and hydrocarbon mixtures [2] have been the subject of our studies. Optimal parameter combinations for the binary hydrocarbon-water systems were determined earlier [3] and those parameter sets were used in subsequent studies of the two-phase system of liquid water/liquid hydrocarbons [4]. In the present study, the latter system is extended to include a vapor phase in order to more realistically model these systems.

[1] E.Johansson, K.Bolton & P.Ahlström, J.Chem.Phys., 123 (2005), 024504.

[2] T.McKnight, P.Ahlström, M.Starzak, T.Vlugt, D.Ramjugernath, K.Bolton, Fluid Phase Equilibria, 232 (2005)


[3] E.Johansson, P.Ahlström, Lecture Notes in Computational Science, 4699 (2007), 59-65.

[4] E.Johansson, K.Bolton, D.N.Theodorou, and P.Ahlström, J.Chem.Phys.J.Chem.Phys., 126 (2007), 224902.