Distribution functions of a heteronuclear hard dumbbell at a hard wall. Pure fluid and mixtures with hard spheres

Tomas Boublik (1, 2)

1 Chemistry
2 Phys. & Macromol. Phys.

Distribution functions (angle-averaged site/wall correlation functions) in the inhomogeneous systems of a heteronuclear hard dumbbell (of the site diameter ratio = 0.5 and L = 0.625) were studied theoretically by applying a simple method to determine the background (cavity) correlation function from the residual chemical potentials of the hard dumbbell, hard wall and the corresponding combined body. Pure fluid and approximately equimolar mixtures of dumbbells with hard spheres were considered at several densities. Theoretical distribution functions for the most important site/wall distances were calculated and compared with simulation data; fair agreement was found. Dear Editor, As the former member of the Editirial Board of Molecular Physics I would like to join the celebration of the important aniversary. Attached you will find the MS of my paper; I will be happy if you can publish it in the issue(s) dedicated to this special event. Best wishes, Sincerely yours, Tomas Boublik

Mots clés: Physical Sciences

Tomas Boublik. Distribution functions of a heteronuclear hard dumbbell at a hard wall. Pure fluid and mixtures with hard spheres. Molecular Physics, 2009, 107 (03), pp.205-211. ⟨10.1080/00268970902766725⟩. ⟨hal-00513253⟩