Langmuir, Vol.12, No.6, 1578-1584, 1996
Computer-Simulations of the Structural and Kinetic Characteristics of Binary Argon-Krypton Solutions in Graphite Pores
Thermodynamic, structural, and kinetic properties of bulk and adsorbed binary Ar-IG systems in the slitlike graphite pores were investigated by Monte Carlo and molecular dynamics methods at the temperature T = 88 K, Special attention was paid to the influence of solution composition on the local density and the coefficients of diffusion parallel to the walls of the pore. It was found that the dependence of the diffusion coefficients on the width of the pore is defined mainly by the behavior of the local density in pores. It was shown that the increase of the concentration of krypton in the systems decreases the diffusion coefficients of both components.
Keywords:SIMPLE DENSE FLUIDS;MOLECULAR-DYNAMICS;TRANSPORT-COEFFICIENTS;SOLVATION FORCES;MONTE-CARLO;LIQUID;MIXTURES