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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 33, 1977 - Issue 5
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Original Articles

Molecular dynamics simulation of hard-disc mixtures

The equation of state

Pages 1463-1478 | Received 28 Sep 1976, Published online: 22 Aug 2006
 

Abstract

The equation of state has been determined for several binary mixtures of hard discs by molecular dynamics simulation. Excess compressibility factors are compared with the predictions of first-order perturbation theory and their counterparts in one and three dimensions. For a non-additive mixture of discs of the same size (Δ12=0·2) good agreement is obtained with either a pure fluid or mixture reference. For mixtures of discs of different sizes, a two-dimensional ‘one-fluid’ van der Waals approximation underestimates the pressure. THe structure of the mixed two-dimensional fluid, as indicated by the radial distribution functions, is significantly different from that of the pure hard-disc fluid at the same density. First-order perturbation theory gives moderate agreement with the simulated distribution functions in a non-additive mixture of discs of the same size, and is useful in predicting the phase behaviour of the symmetric ternary mixture. The application of the hard-disc-mixture model to monolayers at liquid and solid surfaces is briefly discussed.

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