The phase diagram of a Lennard-Jones fluid confined in a quenched disordered structure is studied by Grand-Canonical Monte Carlo simulation. The matrix is generated from an off-lattice diffusion-limited cluster-cluster aggregation procedure to represent a highly porous silica aerogel with a fractal structure. The Multicanonical Ensemble Sampling technique combined with the histogram reweighting method makes possible to build the liquid-vapor coexistence curve which is narrower than in the bulk. A shouldering on the liquid side of the phase diagram is observed which indicates the possibility of a second transition. Preliminary results for a larger system indicate the presence of a liquid-liquid coexistence besides the gas-liquid transition. (c) 2007 Published by Elsevier B.V.
De Grandis, V., Gallo, P., Rovere, M. (2007). The phase diagram of confined fluids. JOURNAL OF MOLECULAR LIQUIDS, 134(1-3), 90-93 [10.1016/j.molliq.2006.12.022].
The phase diagram of confined fluids
GALLO, PAOLA;Rovere M.
2007-01-01
Abstract
The phase diagram of a Lennard-Jones fluid confined in a quenched disordered structure is studied by Grand-Canonical Monte Carlo simulation. The matrix is generated from an off-lattice diffusion-limited cluster-cluster aggregation procedure to represent a highly porous silica aerogel with a fractal structure. The Multicanonical Ensemble Sampling technique combined with the histogram reweighting method makes possible to build the liquid-vapor coexistence curve which is narrower than in the bulk. A shouldering on the liquid side of the phase diagram is observed which indicates the possibility of a second transition. Preliminary results for a larger system indicate the presence of a liquid-liquid coexistence besides the gas-liquid transition. (c) 2007 Published by Elsevier B.V.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
