Mixtures of hard spherocylinders and hard spheres

摘要: Monte Carlo simulations have been performed for equimolar mixtures of hard prolate spherocylinders length: breadth ratio 2:1 and spheres, in the fluid region. Two systems studied. In first spherocylinder was equal to sphere diameter, second system both components were molecular volume. The compressibility factor, PV/NkT, has obtained at four reduced densities (packing fractions) from 0·20 0·45. results compared with predictions several analytical equations appropriate convex molecules, an equation due Pavlicek et al. found be very accurate. used calculate excess volumes mixing constant pressure, attempt establish relative importance effects differences volume shape on thermodynamic properties. structural properties also investigated by calculating pa...