Adsorption of a diatomic molecular fluid into random porous media.
Structural and thermodynamic properties of a homonuclear hard dumbbell fluid adsorbed into a disordered hard sphere matrix are studied by means of integral equation techniques and computer simulation. In particular, we have rewritten the replica Ornstein-Zernike equations to deal with orientational degrees of freedom and we have solved them in two different approaches: the hypernetted chain equation and a semiempirical extension of Verlet's approximation. We have also derived direct expressions to calculate the chemical potential in these approximations. Comparison with grand canonical Monte Carlo results shows that both theoretical treatments describe adequately the physical behavior of the system, Verlet's approach being, however, clearly superior in accordance with previous findings for equilibrated hard core mixtures.
Fernaud
M J
MJ
Instituto de Química Física Rocasolano, CSIC, Serrano 119, E-28006 Madrid, Spain.
Lomba
E
E
Weis
J J
JJ