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A molecular dynamics study of a three component mixture of hard spheres with negative non-additive interactions

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  • Schaink, H.M.

Abstract

It is shown by molecular dynamics calculations that demixing occurs in a three component mixture of hard spheres with negative non-additive collision diameters (i.e. σ12 < σ11 + σ22)). The results of the molecular dynamics calculations are compared with theoretical predictions. Qualitative agreement for the phase behavior is found with the theory of regular mixtures and with one-fluid theories. The MIX1 perturbation theory, which gives the best prediction of the critical demixing densities in binary mixtures,fails to predict demixing in the three component mixture. For homogeneous states there is good quantitative agreement between compressibility factors obtained by molecular dynamics and the predictions of the Barker-Henderson 1-fluid theory.

Suggested Citation

  • Schaink, H.M., 1994. "A molecular dynamics study of a three component mixture of hard spheres with negative non-additive interactions," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 210(1), pages 113-126.
    • Handle: RePEc:eee:phsmap:v:210:y:1994:i:1:p:113-126
    DOI: 10.1016/0378-4371(94)00107-3
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    References listed on IDEAS

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    1. Schaink, H.M. & Hoheisel, C., 1992. "Transport coefficients of the liquid mixture CH4-CF4 computed by molecular dynamics with use of 1-centre and 4-centre Lennard-Jones potentials," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 184(3), pages 477-492.
    2. Ehrenberg, V. & Schaink, H.M. & Hoheisel, C., 1990. "Pressure and coexistence curve of two- and three-dimensional nonadditive hard core mixtures. Exact computer calculation results compared with scaled particle theory predictions," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 169(3), pages 365-374.
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