Combining rules: Difference between revisions

Revision as of 13:21, 28 September 2009

The combining rules (also known as mixing rules) for binary mixtures are variously given by

B_{ij}={\frac {\left(B_{ii}^{1/3}+B_{jj}^{1/3}\right)^{3}}{8}}

\epsilon _{ij}={\sqrt {\epsilon _{ii}\epsilon _{jj}}}

The Fender-Halsey combining rule for the Lennard-Jones model is given by ^[2]

\epsilon _{ij}={\frac {2\epsilon _{i}\epsilon _{j}}{\epsilon _{i}+\epsilon _{j}}}

\sigma _{ij}={\frac {\sigma _{ii}+\sigma _{jj}}{2}}

Related reading

@@ Line 7: / Line 7: @@
 ====Berthelot rule====
 :<math>\epsilon_{ij} = \sqrt{\epsilon_{ii} \epsilon_{jj}}</math>
+====Fender-Halsey====
+The Fender-Halsey combining rule for the [[Lennard-Jones model]] is given by <ref>[http://dx.doi.org/10.1063/1.1701284 B. E. F. Fender and G. D. Halsey, Jr. "Second Virial Coefficients of Argon, Krypton, and Argon-Krypton Mixtures at Low Temperatures", Journal of Chemical Physics '''36''' pp.  1881-1888 (1962)]</ref>
+:<math>\epsilon_{ij} = \frac{2 \epsilon_i \epsilon_j}{\epsilon_i + \epsilon_j}</math>
 ====Hudson and McCoubrey====
 <ref>[http://dx.doi.org/10.1039/TF9605600761 G. H. Hudson and J. C. McCoubrey "Intermolecular forces between unlike molecules. A more complete form of the combining rules", Transactions of the Faraday Society '''56''' pp.  761-766 (1960)]</ref>