Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2009-11-17
2010 J. Phys.: Condens. Matter 22 035101
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
13 pages, 8 figures, to appear in J. Phys. : Cond. Matt
Scientific paper
10.1088/0953-8984/22/3/035101
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.
Grosfils Patrick
Laidet Julien
Lutsko James F.
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