(649f) Interfacial Tension from Simulation and Theory

Of considerable importance in enhanced oil recovery is the interfacial tension between oil and water as well as the rock surface. High interfacial tension between oil and water traps oil droplets in the porous media of reservoirs. Using surfactant formulations, the interfacial tension can be reduced to allow improved oil recovery. As a first step toward modeling these systems, the interfacial tension between model oils and water (specifically toluene and water, dodecane and water, and a mixture of toluene and dodecane with water) are predicted using a series of molecular modeling approaches. In this work we compare predictions based on molecular dynamics simulation, dissipative particle dynamics, density functional theory, and density gradient theory versus laboratory data. The strengths and weaknesses of each of these approaches is discussed.