화학공학소재연구정보센터
Chemical Engineering Science, Vol.49, No.17, 2815-2820, 1994
Off-Lattice NPT Simulations of Spherocylinder Fluids
Thermodynamic properties of spherocylinder fluids in the absence of attractive interactions with length to diameter ratio of up to 15 have been determined by computer simulation. Properties that were studied include the isotropic-nematic transition, equation of state, and chemical 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 agreement was obtained between the computed thermodynamic properties and those predicted by scaled particle theory.