Suren Moodley1, Peter Ahlström2, Kim Bolton2, and D. Ramjugernath3. (1) Chemical Engineering, University of KwaZulu Natal, King George V Avenue, Durban, South Africa, (2) School of Engineering, University College of Borås, -, SE-501 90 Borås, Sweden, (3) Chemical Engineering, University of KwaZulu-Natal, King George V Avenue, Durban, South Africa
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)
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[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.