A quasi lattice-local composition model for the excess Gibbs free energy of liquid mixtures

Chemical, quasi‐chemical and perturbation theories for associating fluids

“…Originally proposed by Guggenheim (1945Guggenheim ( , 1952, quasi-chemical theory is used widely to model nonrandom mixtures (Wilson, 1964;Renon and Prausnitz, 1968;Abrams and Prausnitz, 1975;Vera et al, 1977). Panayiotou and Vera (1980) proposed explicit expressions for local surfaces and local compositions based on quasi-chemical theory and incorporated these expressions into an equation of state (Panayiotou and Vera, 1982).…”

Excess enthalpies for (methanol, or propan-1-ol+acetonitrile+ propanone) at the temperature 298.15K

“…We assume that alkanol (A) self-associates to form linear polymers of any length A i and yields A i B with one active non-associating molecule (B), where i ranges from 1 to ∞. Table 4 gives the association constant K A , (12) the enthalpy h A of a hydrogen bond, (13) molecular parameters r and q (14) for the pure components, the solvation constant K AB , and the enthalpy h AB of complex formation. (1,16,17) The temperature dependence of the equilibrium constant is fixed using the van't Hoff equation.…”

Excess molar enthalpies for (propan-1-ol or propan-2-ol + acetonitrile+ 1,1-dimethylethyl methyl ether) at the temperature 298.15 K

“…Namely, all the equilibrium constants K A , K B , K AB , K AC , and Table 4 gives the solvation constants and enthalpies of complex formation between unlike molecules. Pure-component molecular size parameters were calculated using the method of Vera et al (15) In fitting the model to binary H E m data, the energy parameters a i j and a ji are assumed to be a linear function of temperature as given by…”