OFF-LATTICE NPT SIMULATIONS OF SPHEROCYLINDER FLUIDS

Thermodynamic properties of spherocylinder fluids in the absence of at tractive interactions with length to diameter ratio of up to 15 have b een determined by computer simulation. Properties that were studied in clude the isotropic-nematic transition, equation of state, and chemica l potential. A constant temperature and pressure ensemble was used in the simulations. The spherocylinders were constrained to lie in one of three mutually perpendicular directions in continuous space. Good agr eement was obtained between the computed thermodynamic properties and those predicted by scaled particle theory.