Modeling the Structure of Water-in-Oil Inverse Emulsion
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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.
Keywordsemulsion dispersed system supramolecular structure molecular mechanics method asphaltenes complex structural unit
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