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- W6494039 abstract "A new method is presented for calculating chemical potentials using integral equation theories. The method uses a multi-step charging process which allows attractive and repulsive contributions to the chemical potential to be determined separately. Integral equation theories are used to provide needed correlation functions about the test particle. A novel application of particle scaling is used to determine the repulsive contribution to the chemical potential. A formal definition is given for the effective hard core diameter of a softly repulsive solute. A simple Kirkwood charging process is used to determine the attractive contribution. The method provides accurate chemical potentials in mixtures of softly repulsive WCA particles when used with the HMSA/Rogers-Young integral equation. Calculated excess Gibbs energies agreed with WCA repulsive simulations to an average of {minus}0.67% for 2:1 diameter ratio mixtures. The method provides approximate results in Lennard-Jones mixtures when used with the HMSA integral equation. Results for supercritical isotherms reproduce simulation data to an average of {minus}3.0%. for subcritical isotherms, vapor results are exact while liquid results are qualitatively correct. The method used with the HMSA theory correctly predicts the effect of energy ratio on the Henry's Law constant. The predicted effect of size ratio on the constantmore » has an incorrect slope at subcritical temperatures when the solvent density is near the value for a saturated liquid. The incorrect slope reflects an inconsistency in the HMSA theory.« less" @default.
- W6494039 created "2016-06-24" @default.
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- W6494039 date "1990-04-01" @default.
- W6494039 modified "2023-09-24" @default.
- W6494039 title "Chemical potential from integral equations using scaled particle theory" @default.
- W6494039 doi "https://doi.org/10.2172/7055212" @default.
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