Computer simulations of phase equilibrium for a fluid confined in a disordered porous structure.
We present calculations of the phase diagrams of a Lennard-Jones 12-6 fluid confined in a disordered porous structure made up of a dispersion of spherical particles, following up on an earlier work on the same system. In particular we present additional calculations using more realizations of the matrix and we investigate the applicability of the Gibbs-Duhem integration method to the calculation of phase equilibrium in these systems. The essential picture of disordered and inhomogeneous coexisting vapor and liquid phases, which emerged in the earlier work, is confirmed by the new calculations. However, a second phase transition associated with the wetting of the porous material by the fluid is found to be more sensitive to variations of the matrix realization. While for the present model this transition appears for particular realizations of the matrix, it does not seem to survive averaging over realizations.
Sarkisov
L
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Department of Chemical Engineering, University of Massachusetts, Amherst, Massachusetts 01003, USA.
Monson
P A
PA