Abstract
‘Lennard-Jones liquid mixtures’ of various potential parameters for the unlike interaction have been investigated by molecular dynamics calculations. Systems of (μ = σ22/σ11 = σ12/σ11 = 1; v = ϵ22/ϵ11 = 2; v 12 = ϵ12/ϵ12/av) were considered. A variation of the 1–2 potential function has been studied in terms of the quotient v 12 = ϵ12/ϵ12/av with ϵ12/av = 1/2(ϵ11 + ϵ22) for the interval 0·5 ˇ v 12 ˇ 1>·2. Both the static and the dynamic cross correlations show a characteristic behaviour indicating ranges of thermodynamically stable and unstable systems. The corresponding cross correlation functions display a characteristic long-range tail for the unstable mixtures. Generally the dynamic cross correlation depends more strongly on the changes of the 1–2 interaction than the static one. However, both quantities agree in indicating the transition to unstable mixtures. Our value v 12/(lim) = 0·81 for the transition boundary is in excellent accordance with the estimates of recent Monte Carlo simulations of Naka...
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