The grand canonical Monte Carlo method is used to study a binary mixture of Lennard-Jones atoms confined to an atomically structured slit micropore which is in thermodynamic equilibrium with its bulk phase counterpart. In one example, the mixture consists of atoms of two distinct sizes, but with the same minimum depth in potential energy. In another example a binary mixture of different size atoms is again considered, but in the latter case the larger atom has a deeper potential energy minimum. Three mechanisms are found which influence selective adsorption of a mixture species: (i) liquid-like fluid layering, inplane solid-like ordering and (iii) molecular sieving. The large atoms are completely eliminated from the pore when the wall separation is physically too small for the large atoms to fit, or when both species physically fit in the pore and the small component epitaxially aligns with the surface or freezes. Complete elimination of the small species is not observed. A significant excess of large atoms in the pore relative to the composition in the bulk phase is found only when the large atoms attain transverse order within the fluid layers. The adsorption of the large component is either enhanced or reduced depending on the relative magnitude of the potential energy well depth of the fluid and wall species.
ASJC Scopus subject areas
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry