Grand canonical Monte Carlo simulations of a Stockmayer fluid in a slit micropore

Abstract

The structure of a Stockmayer fluid confined to a slit-pore, that is between two parallel f.c.c. (100) planes of rigidly fixed Lennard-Jones (12, 6) atoms (walls), is studied by means of the grand-canonical ensemble Monte Carlo method. The pore fluid is in equilibrium with its bulk phase counterpart, which is liquid. The local density and the cylindrical pair-correlation function in planes parallel to the walls, indicate that the structure of the pore fluid depends strongly on the distance h separating the walls and on their lateral alignment (registry). The pore phase may be liquid, solid or gaseous depending on the registry, h, and the strength |μ| of the dipole moment. The additional degree of freedom provided by |μ| of the Stockmayer fluid strongly influences the structure of the pore fluid. As |μ| increases, the degree of order of the pore fluid decreases.