Collect. Czech. Chem. Commun. 2008, 73, 459-480

Fluids of Hard Nonspherical Molecules. II. Monte Carlo Data and Equation of State

Pavel Morávek, Jiří Kolafa* and Magda Francová

Department of Physical Chemistry, Institute of Chemical Technology, Prague, 166 28 Prague 6, Czech Republic


New accurate data on the compressibility factor of the hard homonuclear diatomics with a full range of elongations and the hard prolate spherocylinders with length-to-width ratio as high as 9 are presented. The data were obtained by Monte Carlo NpT simulations with finite-size corrections in the range of reduced pressures βp* = 0.5-7.0. New equations of state based on simultaneous correlation of the data with the virial coefficients up to the ninth are presented.

Keywords: Hard prolate spherocylinder; Hard homonuclear diatomics; Hard dumbbell; Equation of state; Monte Carlo simulation; Thermodynamics.

References: 26 live references.