New applications of equations of state in molecular models of complex fluid mixtures

Two different types of problems are approached by connecting simplified molecular models with equations of state (EOS). For aqueous–organic solutions of gases chemically reacting with solvent, special techniques to handle electrostatic and nonelectrostatic interaction contributions in the calculation of liquid composition and fugacity coefficients are applied for modeling VLE. A modified hole model and the Soave–Redlich–Kwong (SRK) EOS are utilized to describe solubility of gases in water–alkanolamine–acid gas (CO2, H2S) mixtures. A polydisperse version of a thermodynamic micellization model proposed earlier is formulated and applied to describe asphaltene phase drop-out from crude oils.