Multi-component hydrocarbon-water mixtures exhibiting a liquid-liquid miscibility gap are of the utmost importance for the oil and gas industry because of the prevalence of these compounds in many processes. Given the complexities of such mixtures, it is not surprising that equation-of-state-based approaches perform best for the correlation of experimental measurements but are less successful for the a priori prediction of miscibility gaps. Molecular simulations of these multi-component mixtures with multiple liquid phases are hampered by sampling difficulties. In the present work, configurational-bias Monte Carlo simulations in the Gibbs ensemble are employed to investigate the vapor-liquid-liquid and vapor-liquid-liquid-liquid equilibria for binary and ternary mixtures containing (n-octane, n-decane, or n-dodecane), water, and 2-butoxyethanol. In addition to the composition of the coexisting phases, the simulations yield valuable information on the structural microheterogenity of these liquid phases.

Molecular simulations of ternary alkane-water-surfactant mixtures with two or three liquid phases

248th National Meeting (2014)

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