INVESTIGADORES
URRUTIA Ignacio
artículos
Título:
Mean properties and free energy of a few hard spheres confined in a spherical cavity
Autor/es:
IGNACIO URRUTIA; CLAUDIO PASTORINO
Revista:
JOURNAL OF CHEMICAL PHYSICS
Editorial:
AMER INST PHYSICS
Referencias:
Lugar: New York; Año: 2014 vol. 141 p. 124905 - 124915
ISSN:
0021-9606
Resumen:
We use analytical calculations and
event-driven molecular dynamics simulations to study a small number of
hard sphere particles in a spherical cavity. The cavity is taken also
as the thermal bath so that the system thermalizes by collisions with
the wall. In that way, these systems of two, three and four particles,
are considered in the canonical ensemble. We characterize various
mean and thermal properties for a wide range of number densities. We
study the density profiles, the components of the local pressure
tensor, the interface tension, and the adsorption at the wall. This
spans from the ideal gas limit at low densities to the high-packing
limit in which there are significant regions of the cavity for which
the particles have no access, due the conjunction of excluded volume
and confinement. The contact density and the pressure on the wall are
obtained by simulations and compared to exact analytical results. We
also obtain the excess free energy for N=4 , by using a simulated-assisted
approach in which we combine simulation results with the knowledge of
the exact partition function for two and three particles in a
spherical cavity.