4.4 Article Proceedings Paper

Freezing of mixtures confined in a slit nanopore

Journal

Publisher

SPRINGER
DOI: 10.1007/s10450-005-5941-4

Keywords

freezing; mixture; molecular simulation; confinement; solid-liquid phase diagram

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We report a Grand Canonical Monte Carlo study of the freezing/melting of Lennard-Jones A/B mixtures confined in a slit pore (H = 1.44 nm). The fluid/fluid interactions are chosen to model A = Ar and B = Kr. Fluid/wall interaction parameters are chosen so that the ratio of the wall/fluid to the fluid/fluid interactions for Kr and Ar is larger and smaller than 1, respectively. We find that the phase diagram of the confined mixture is of the same type than that for the bulk. The freezing temperature of confined mixtures rich in Kr is larger than the bulk. In contrast, we observe a decrease of the freezing temperature for mixtures rich in Ar. The confined crystal has a hexagonal structure (triangular symmetry), except for pure At where a square structure is observed.

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