Investigation of the mass dependence of self-diffusion coefficients by molecular dynamics calculations: binary non-isotopic mixtures of atoms

Extensive molecular dynamics calculations have been used to study systematically for the first time the dependence of the self-diffusion coefficients D_i (i = 1,2) in binary equimolar non-isotopic atomic mixtures (mole fractions x ₁ = x ₂ = 0.5, reduced temperature T? = 1.6) on the particle mass ratio m?₂ = m ₂/m ₁ (1 ≤ m?₂ ≤ 16.5) in the ranges of reduced particle number density 0.15 ≤ n? ≤ 0.85 and reduced length parameter 0.5 ≤ σ?₂₂ ≤ 2.0 for a Lennard-Jones 12-6 potential. The calculated D_i values can be represented quantitatively by an exponential estimate of the form: D_i = D ⁰ _i (m?₂) ^ex _i . D ⁰ _i are the self-diffusion coefficients in reference mixtures with m?₂ = 1. The observed dependence of the exponents ex _i (m?₂, n?, σ?₂₂) on m?₂, n? and σ?₂₂ is discussed in this paper.