A generating equation for mixing rules and two new mixing rules for interatomic potential energy parameters.
A generating equation for the mixing rules of interatomic potential energy parameters is proposed. It is demonstrated that this equation can, indeed, reproduce many popular mixing rules. A weighting matrix is used with the generating equation. This weighting matrix approach is superior to the present status of mixing rule development. A systematic framework is given for devising new mixing rules and/or comparing them. Two new mixing rules, which are more accurate than the available rules in the literature, are proposed. These rules are capable of reproducing the collision diameter and well-depth parameters for the binary values of noble gases to within their experimental uncertainties.
Al-Matar
Ali Khalaf
AK
Chemical Engineering Department, University of Jordan, Amman 11942, Jordan. aalmatar@ju.edu.jo
Rockstraw
David A
DA