Modeling the Pressure Dependence of Acid Gas + n-Alkane Interfacial Tensions Using Atomistic Monte Carlo Simulations.

摘要

The dependence of the interfacial tension of binary mixtures composed of acid gases and n-alkanes has been investigated by molecular simulations. Two-phase Monte Carlo (MC) calculations have been performed to predict the interfacial tension of CO2+n-butane, CO2+H-decane, and H2S+n-pentane mixtures at different pressures. The phase densities and phase compositions of these different mixtures have been calculated from both of the two-phase Monte Carlo and Gibbs Ensemble Monte Carlo (GEMC) simulation methods. The comparison among the simulation data, the experimental measurements, and the parachor theory demonstrates the efficiency of molecular simulations for the prediction of the pressure dependence of the interfacial tension for binary mixtures. Such results demonstrate the capability of molecular simulation techniques to complete sets of available experimental data by generating some so-called pseudo-experimental data. Additionally, the molecular description of the interface has shown specific local arrangements of the CO2 at the decane surface.