Kirkwood-Buff theory of solutions

Kirkwood-Buff integrals

$G_{\alpha \beta }=\underset{0}{\overset{\mathrm{\infty }}{\int }}[{\mathrm{g}}_{\alpha \beta }^{(2)}(\mathbf{r})-1]4\pi r^{2}d\mathbf{r}$

where ${\mathrm{g}}_{\alpha \beta }(\mathbf{r})$ is the pair distribution function.

References

Related reading

• A. Ben-Naim "Inversion of the Kirkwood–Buff theory of solutions: Application to the water–ethanol system", Journal of Chemical Physics 67 pp. 4884-4890 (1977)
• Arieh Ben-Naim "The Kirkwood–Buff integrals for one-component liquids" Journal of Chemical Physics 128 234501 (2008)
• Elizabeth A. Ploetz, Nikolaos Bentenitis, and Paul E. Smith "Kirkwood–Buff integrals for ideal solutions", Journal of Chemical Physics 132 164501 (2010)
• R. Cortes-Huerto, K. Kremer and R. Potestio "Kirkwood-Buff integrals in the thermodynamic limit from small-sized molecular dynamics simulations", Journal of Chemical Physics 145 141103 (2016)
•  David M. Rogers "Extension of Kirkwood-Buff theory to the canonical ensemble", Journal of Chemical Physics 148 054102 (2018)
• Noura Dawass, Peter Krüger, Jean-Marc Simon & Thijs J. H. Vlugt "Kirkwood–Buff integrals of finite systems: shape effects", Molecular Physics 116 pp. 1573-1580 (2018)