Abstract
Parameters G ij in the Kirkwood-Buff theory of solution were calculated for binary fluid mixtures of Lennard-Jones (LJ) 6–12 molecules by using the Percus-Yevick theory. Calculations were carried out for various parameters in the LJ potential. Under the Lorentz-Berthelot rules, G 11 and/or G 22 -composition curves do not show a maximum for any parameters in the LJ potential. When the intermolecular interaction between different species becomes much weaker than that expected from the Berthelot rule, G 11 and G 22 show a maximum and G 12 a minimum. The pressure effect on G ij was examined and calculations at constant pressure were also carried out. G ij is almost independent of the pressure when the ratio of the molecular volume of two components is in the range 1.0 to 2.5. Comparison was made between experimental and calculated G ij for cyclohexane-2,3-dimethylbutane and acetonitrile-toluene systems. For the latter system, the quantitative agreement between the calculated and experimental could not be obtained but showed that the characteristics of G ij -composition curves can be explained qualitatively by using the PY theory.
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Adjunct Associate Professor of Institute for Molecular Science (April 1982–March 1984)
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Kojima, K., Kato, T. & Nomura, H. Estimation of the parameters in the Kirkwood-Buff theory of solution using Percus-Yevick fluid mixtures. J Solution Chem 13, 151–165 (1984). https://doi.org/10.1007/BF00645874
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DOI: https://doi.org/10.1007/BF00645874