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arXiv · 0911.3259

Phase behavior of a confined nano-droplet in the grand-canonical ensemble: the reverse liquid-vapor transition

James F. Lutsko·Julien Laidet·Patrick Grosfils
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Abstract

The equilibrium density distribution and thermodynamic properties of a Lennard-Jones fluid confined to nano-sized spherical cavities at constant chemical potential was determined using Monte Carlo simulations. The results describe both a single cavity with semipermeable walls as well as a collection of closed cavities formed at constant chemical potential. The results are compared to calculations using classical Density Functional Theory (DFT). It is found that the DFT calculations give a quantitatively accurate description of the pressure and structure of the fluid. Both theory and simulation show the presence of a ``reverse'' liquid-vapor transition whereby the equilibrium state is a liquid at large volumes but becomes a vapor at small volumes.

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James F. Lutsko, Julien Laidet, Patrick Grosfils. 2009-11-17. Phase behavior of a confined nano-droplet in the grand-canonical ensemble: the reverse liquid-vapor transition. https://doi.org/10.1088/0953-8984%2F22%2F3%2F035101

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