(750d) Understanding Bulk and Interfacial Properties of Octane-Water-Rock Systems Using Monte Carlo Simulation

Authors: 
Guo, W., University at Buffalo,University at Buffalo, The State University of New York
Errington, J. R., University at Buffalo

Aqueous hydrocarbon systems are of considerable interest in many applications ranging from the petrochemical industry to biological process and environmental protection. A comprehensive understanding of the phase behavior for such systems is important to improve these applications. In the presentation, we describe our efforts to use Monte Carlo simulations to study the bulk properties of the octane-water system as well as the interfacial behavior of this mixture in the vicinity of a silica surface. In our work, we trace water-rich liquid-vapor (VLE), octane-rich liquid-vapor (VLE), and liquid-liquid (LLE) saturation curves over a wide range of temperatures, pressures and compositions. These curves are constructed via a combination of direct grand canonical simulations and various expanded ensemble schemes. Analogs of these techniques are used to calculate interfacial properties of the water-octane mixture at a silica surface.  We present results that show how wetting properties, such as the contact angle of a water droplet at a silica surface in a mother octane phase, evolve with temperature, pressure, and composition.