Computer Simulation of Three-Phase Equilibria for Some Water/-Alkane Binary Systems.

In this work, the vapor-liquid-liquid equilibrium (VLLE) of the water/-pentane, water/-hexane, water/-octane, and water/-decane binary systems is calculated by computer simulation using the NVT-Gibbs ensemble (in the version of three simulation boxes) combined with the configurational bias Monte Carlo method. The combination of both methods, the molecular potential models used, and the simulation details allowed us to calculate the triphasic equilibrium properties of the systems studied: the densities of the three phases in equilibrium, their compositions, and potential energies. In previous works, these simulations were not carried out at a temperature range nor water/-alkanes systems simulated in this work, probably because they are highly nonideal systems; so, to the best of our knowledge, this is the first time that this phenomenon is studied in detail.