Modeling the Structure of Water-in-Oil Inverse Emulsion

Abstract

The molecular mechanics method MM+ was used to examine the structure and properties of the inverse water-in-oil emulsion. The energies EMMB of intermolecular interactions between molecules were calculated for 3M + nH₂O systems constituted by molecules of asphaltenes, paraffins, and naphthenes, such as M = C₂₈H₁₉NO, C₁₅H₃₂, and C₁₈H₃₀, which model the structure of oil macrocomponents, and water molecules at n = 0–70. It was shown that the energy EMMB of interaction of H₂O molecules with asphaltene molecules exceeds that with paraffin and naphthene molecules. The values of EMMB were calculated for systems of paraffin and naphthene molecules with H₂O molecules. A mechanism was suggested by which an inverse emulsion is formed. The mechanism is based on the stage that yields cores composed of water molecules, around which asphaltene molecules are coordinated, with molecules of naphthenes and paraffins forming an external layer. A conclusion is made that the molecular mechanics method MM+ can be used to model the structure of a water-in-oil inverse emulsion.