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Simulations in ternary hard sphere mixtures

Fluid Phase Equilibria
Publication Date
DOI: 10.1016/s0378-3812(97)00312-9
  • Equation Of State
  • Distribution Functions
  • Monte Carlo Simulation
  • Hard-Sphere Mixtures
  • Ternary Systems


Abstract The Monte Carlo method was used to determine the compression factors and radial distribution functions (rdf) of ternary hard-sphere mixtures with hard-sphere diameters σ A=1, σ B=0.6, σ C=0.3 at several packing fractions ( y=0.35, 0.40 and 0.45) and mole fractions ( x A= x B= x C=1/3 or x A=1/6, x B=1/3, x C=1/2). The obtained values of the compression factor were employed to test the equations of state of hard-sphere mixtures. Fair agreement was found in all the cases. Also the obtained contact values of rdf's, g ij ( σ ij ), compare well with the theoretical values. Simulation results for the dependence of the rdf's on distance were compared with values determined from a simple relation devised recently for calculation of g ij ( x̄) in ternary and multi-component systems. In all the cases, a satisfactory agreement was found for distances close to the contact values. Larger deviations were found in the range of distances close to the first minimum of g ij . The magnitude of deviations increases with the increasing differences between σ ij and σ A. In the case of considerably different values of σ ij and σ A, the proposed theoretical method overestimates g ij for x̄≥ x̄ min.

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