Al-Matar Ali Khalaf, Rockstraw David A
Chemical Engineering Department, University of Jordan, Amman 11942, Jordan.
J Comput Chem. 2004 Apr 15;25(5):660-8. doi: 10.1002/jcc.10418.
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.
提出了一种原子间势能参数混合规则的生成方程。结果表明，该方程确实可以重现许多常用的混合规则。生成方程使用了一个权重矩阵。这种权重矩阵方法优于混合规则发展的现状。给出了一个用于设计新的混合规则和/或比较它们的系统框架。提出了两条新的混合规则，它们比文献中现有的规则更准确。这些规则能够将稀有气体二元值的碰撞直径和阱深参数重现到实验不确定度范围内。
