Molecular simulation of liquid-liquid phase equilibria of aqueous mixtures

The Gibbs Ensemble Monte Carlo (GEMC) simulation technique was used to study the capability of this method in the prediction of liquid-liquid equilibria (LLE) of aqueous mixtures. Configurational-bias techniques were applied for sampling the dense phase spaces. SPCE, SPC and exp-6 model for water, and TraPPE and exp-6 force fields for hydrocarbon molecules were used to model the site-site interactions, without binary interaction parameters. Simulations were performed for three binary and two ternary aqueous systems. Simulation results showed the capability of the GEMC method and simple potential models in the prediction of the LLE of aqueous mixtures. The results were sensitive to the potential models.

Keywords:

Liquid-liquid equilibria , Gibbs ensemble , Configurational-bias , Potential model