Abstract
This paper is the fourth installment of a series which develops a new generalized treatment of hydrocarbon molecules based on the PC-SAFT equation of state. In this paper, a generalized approach to water/hydrocarbon phase behavior is developed. The model accurately predicts mutual solubilities (partitioning in LLE) of saturates, aromatics and alkenes with water. The generality is a result of incorporating hydrogen bonding interactions between unsaturated bonds and water in a general/scalable way. Further, we extend our PC-SAFT hydrocarbon characterization model EMPETRO to allow for aromatics to receive hydrogen bonds from hydrogen bond donors (water, ethanol, etc.). We demonstrate the model can accurately predict mutual solubilities for hydrocarbons with water when the hydrocarbon is parameterized solely from petroleum variables boiling point, specific gravity and molecular weight.
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