Estimation of the parameters in the Kirkwood-Buff theory of solution using Percus-Yevick fluid mixtures |
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Authors: | Kazumitsu Kojima Tadashi Kato Hiroyasu Nomura |
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Institution: | (1) Department of Chemical Engineering, Faculty of Engineering, Nagoya University, Chikusa-ku, 464 Nagoya, Japan;(2) Institute for Molecular Science, Myodaiji-Cho, 444 Okazaki, Japan |
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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.Adjunct Associate Professor of Institute for Molecular Science (April 1982–March 1984) |
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Keywords: | Cyclohexane-2 3-dimethylbutane mixtures Percus-Yevick theory Kirkwood-Buff theory fluid mixture concentration fluctuation intermolecular interaction acetonitrile-toluene mixtures |
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