Kirkwood–Buff theory of four and higher component mixtures

Kang, Myungshim; Smith, Paul E.

doi:10.1063/1.2943318

Cited by 24 publications

(39 citation statements)

References 31 publications

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“…The S n term plays no role in the expressions for either the partial molar volumes or chemical potential derivatives as these involve differences in pairs of KBIs. 2,15,23 It is only necessary to obtain the correct expression for the compressibility, as illustrated by Eq. ͑8͒.…”

Section: Discussionmentioning

confidence: 99%

“…where the latter is obtained from the Gibbs-Duhem equation at constant T and P. 23 Clearly, the addition of j has no affect on the molality of i unless i = j. The above expressions can be used in the matrix shown in Eq.…”

Section: Appendix A: Ideal Solutions On the Molality Concentration Scalementioning

confidence: 99%

“…This is also true for the corresponding expressions describing ternary and quaternary solutions. 23 Furthermore, the KBI expressions for ideal solutions provided above all lead to the correct expressions for the partial molar volumes and compressibility for solutions with any number of components. This can be shown by inserting the ideal KBI expressions into Eq.…”

Section: ͑C3͒mentioning

confidence: 99%

“…͑24͒. 23 Here, the molar activity coefficient will tend to decrease if the distribution of solutes around a central solute ͑G 22 ͒ exceeds the distribution of the primary solvent ͑1͒ around the solute ͑G 21 ͒, but will increase if the distribution of the other cosolvents ͑G 2j ͒ exceeds the distribution of the primary solvent around the solute.…”

Section: B Deviations From Ideal Solution Behaviormentioning

confidence: 99%

“…͑4͒ and convert to molalities to provide the expression 23 RTd ln m i = ͚ j=1 n ͑␦ ij + N ij − ␦ 1j − N 1j ͒d j .…”

Section: Appendix C: Proof Of the Kbi Expressions For Ideal Solutionsmentioning

confidence: 99%

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Kirkwood–Buff integrals for ideal solutions

Ploetz

Bentenitis²,

Smith³

2010

The Journal of Chemical Physics

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The Kirkwood-Buff ͑KB͒ theory of solutions is a rigorous theory of solution mixtures which relates the molecular distributions between the solution components to the thermodynamic properties of the mixture. Ideal solutions represent a useful reference for understanding the properties of real solutions. Here, we derive expressions for the KB integrals, the central components of KB theory, in ideal solutions of any number of components corresponding to the three main concentration scales. The results are illustrated by use of molecular dynamics simulations for two binary solutions mixtures, benzene with toluene, and methanethiol with dimethylsulfide, which closely approach ideal behavior, and a binary mixture of benzene and methanol which is nonideal. Simulations of a quaternary mixture containing benzene, toluene, methanethiol, and dimethylsulfide suggest this system displays ideal behavior and that ideal behavior is not limited to mixtures containing a small number of components.

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Section: Discussionmentioning

confidence: 99%

Section: Appendix A: Ideal Solutions On the Molality Concentration Scalementioning

confidence: 99%

Section: ͑C3͒mentioning

confidence: 99%

Section: B Deviations From Ideal Solution Behaviormentioning

confidence: 99%

“…͑4͒ and convert to molalities to provide the expression 23 RTd ln m i = ͚ j=1 n ͑␦ ij + N ij − ␦ 1j − N 1j ͒d j .…”

Section: Appendix C: Proof Of the Kbi Expressions For Ideal Solutionsmentioning

confidence: 99%