Issue
Korean Journal of Chemical Engineering,
Vol.11, No.3, 198-203, 1994
THERMODYNAMIC AND STRUCTURAL PROPERTIES OF HARD-SPHERE FLUIDS CONFINED WITHIN A SPHERICAL HARD-WALL PORE
The grand canonical ensemble Monte Carlo simulations have been carried out to investigate the thermodynamic and structural properties of hard-sphere fluids confined within a spherical hard-wall pore. Equilibrium partition coefficients and pore density profiles are computed over a wide range of particle-to-pore size ratios and concentrations distributing between an external bulk phase and a pore phase. The simulation data for equilibrium partitioning are used to assess the limitations and applicabilities of theoretical approximations including the virial expansion equation and the extended two-state prediction. The Monte Carlo results obtained in these studies, in conjunction with the theoretical models, provide the basis for a discussion on the steric effects in size-exclusion partitioning of such systems.
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