We report the observation of a purely entropic demixing transition in a three‐dimensional binary hard‐core mixture by computer simulations. This transition is observed in a lattice model of a binary hard‐core mixture of parallel cubes provided that the size asymmetry of the large and small particles is sufficiently large (≥3, in the present case). In addition, we have performed simulations of a single athermal polymer in a hard‐core solvent. As we increase the chemical potential of the solvent, we observe a purely entropy‐driven collapse of the polymer: the scaling of the radius of gyration Rg of the polymer with the number of segments N changes from that of a polymer in a good solvent to that of a collapsed polymer. Both for the study of the hard‐core demixing and of the polymer collapse, it was essential to use novel collective Monte Carlo moves to speed up equilibration. We show that in the limit σ1/σ2→0, the pair distribution function for an off‐lattice binary hard‐core mixture of parallel cubes with side lengths σ1 and σ2 diverges at contact for the large particles. For the lattice system, we calculated the pair distribution functions g(r) up to the fourth virial coefficient. The difference in g(r) at contact for a binary system and a pure system at the same packing fraction gives a rough criterion, whether the mixture phase separates.
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15 August 1994
Research Article|
August 15 1994
Phase separation in binary hard‐core mixtures
Marjolein Dijkstra;
Marjolein Dijkstra
FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands
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Daan Frenkel;
Daan Frenkel
FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands
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Jean‐Pierre Hansen
Jean‐Pierre Hansen
Laboratoire de Physique, Unité de recherche 1325 Associée au CNRS, Ecole Normale Supérieure de Lyon, 46, Allée d’Italie, 69364 Lyon Cédex 07, France
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Marjolein Dijkstra
Daan Frenkel
Jean‐Pierre Hansen
FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands
J. Chem. Phys. 101, 3179–3189 (1994)
Article history
Received:
March 14 1994
Accepted:
April 01 1994
Citation
Marjolein Dijkstra, Daan Frenkel, Jean‐Pierre Hansen; Phase separation in binary hard‐core mixtures. J. Chem. Phys. 15 August 1994; 101 (4): 3179–3189. https://doi.org/10.1063/1.468468
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