Collect. Czech. Chem. Commun. 2008, 73, 541-557

Fluid of Hard Spheres with a Modified Dipole: Simulation and Theory

Jan Jirsáka,b,* and Ivo Nezbedac,b

a Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, 128 43 Prague 2, Czech Republic
b E. Hála Laboratory of Thermodynamics, Institute of Chemical Process Fundamentals, Academy of Sciences of the Czech Republic, 165 02 Prague 6, Czech Republic
c Faculty of Science, J. E. Purkinje University, 400 96 Ústí nad Labem, Czech Republic


A model fluid made up of hard spheres with a modified point dipole, resulting from application of a perturbation theory to general molecular fluids, is studied by both molecular simulations and theory. Molecular simulations at 64 state points have been performed for two different types of modification. Two variants of Rushbrooke's Padé approximant are used to describe the system theoretically. No satisfactory theoretical results are obtained due to tendencies of the modified dipolar systems to form ferroelectric ordering.

Keywords: Molecular simulation; Monte Carlo method; Perturbation theory; Dipolar hard spheres; Ferroelectric phase.

References: 13 live references.