COMPUTATIONAL MODELING INSIGHTS INTO THE COMPETING CHEMICAL AND SOLVATION INTERACTIONS THAT CONTROL THE PROCESS OF NON-AQUESOUS EXTRACTION OF BITUMEN FROM OIL SANDS

摘要

We present computational modeling platform for prediction ofrneffective interactions between bitumen components and mineralrnsurfaces in solution based on the first principles of statisticalrnmechanics. This platform provides an extended capability to studyrnsolvents at critical and supercritical conditions as well as effect ofrnsolvent additives or entrainers. The computational insights into thernmechanism of solvation and contribution of solvent components fromrnsolvation structure and thermodynamics, respectively, are aimed tornhelp understand the complex interactions and ultimately unlockrnbitumen from the oil sands. The predictions are being validated withrnrespect to kinetic and thermodynamic measurements and will bernemployed for NAE process optimization.