Lennard-Jones fluids confined in nanoscopic slits: evidence for reentrant filling transitions.
By using grand canonical and canonical ensemble Monte Carlo simulations, the structure and phase behavior of a Lennard-Jones (LJ) fluid confined between the parallel (100) planes of a face-centered cubic crystal are studied. Slit pores with a width which allows three adsorbate layers to form are used. It is shown that the filled pore consists of three commensurate layers over a wide range of the surface potential strength, while the pore-filling mechanism and the topology of the phase diagram change when the strength of this fluid-wall potential is varied. Condensation may occur in one step or via two layering-like transitions. The structure of monolayer films depends on the strength and corrugation of the surface potential, and the condensation of the middle layer may induce a reentrant first-order transition.
Sałamacha
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Faculty of Chemistry, MCS University, 20031, Lublin, Poland.
Patrykiejew
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A
Sokołowski
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S
Binder
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