Combining rules: Difference between revisions

Revision as of 14:19, 22 November 2007

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

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

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

(Ref. 2)

(Ref. 3)

For the second virial coefficient of a mixture (Ref. 2)

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

@@ Line 6: / Line 6: @@
 :<math>\sigma_{ij} = \frac{\sigma_{ii} + \sigma_{jj}}{2}</math>
 See also [[Lennard-Jones model]]
+====Kong rules====
+(Ref. 2)
+====Waldman-Hagler rules====
+(Ref. 3)
 ====Admur and Mason====
-For the [[second virial coefficient]] of a mixture (Ref. 1)
+For the [[second virial coefficient]] of a mixture (Ref. 2)
 :<math>B_{ij} = \frac{\left(B_{ii}^{1/3}+B_{jj}^{1/3}\right)^3}{8}</math>
 ==References==
+#[http://dx.doi.org/10.1080/00268970010020041 Jérôme Delhommelle; Philippe Millié "Inadequacy of the Lorentz-Berthelot combining rules for accurate predictions of equilibrium properties by molecular simulation", Molecular Physics '''99''' pp. 619-625  (2001)]
+#[http://dx.doi.org/10.1063/1.1680358 Chang Lyoul Kong "Combining rules for intermolecular potential parameters. II. Rules for the Lennard-Jones (12–6) potential and the Morse potential", Journal of Chemical Physics '''59''' pp. 2464-2467 (1973)]
+#M. Waldman and A. T. Hagler "New combining rules for rare-gas Van der-Waals parameters", Journal of Computational Chemistry '''14''' pp.  1077-1084 (1993)
 #[http://dx.doi.org/10.1063/1.1724353 I. Amdur and E. A. Mason "Properties of Gases at Very High Temperatures",  Physics of Fluids '''1''' pp. 370-383 (1958)]
 [[category: mixtures]]