Simulation study of melting for diatomic molecules with quadrupolar interactions

A comparison of hard-body models for axially-symmetric molecules

“…In view of the fact that both are intuitive and approximate representations of molecular shape, it is reasonable to proceed by employing the mathematically simpler version, which is the HGO. Indeed, computer simulation studies have already been reported for soft gaussian overlap models of benzene and Br 2 [11], with encouraging results. Simulation studies of the equivalent hard models at high density would provide convenient basis functions for a perturbation theory for these systems.…”

Hard Convex Body Fluids

“…In an application to the Gaussian overlap approximation for hard ellipsoids, Kabadi and Steele [29,30] represented g(l,2) with a distance variable scaled by the orientation dependent ellipsoid diameter. For fluids of hard spherocylinders Kabadi and Steele [31] devised a center-to-center separation coordinate which reflected the mutual orientation of a pair of molecules.…”

“…For fluids of hard spherocylinders Kabadi and Steele [31] devised a center-to-center separation coordinate which reflected the mutual orientation of a pair of molecules. Ghazi and Rigby [32] continued this line of inquiry and found that the convergence of the Kabadi expansion for hard spherocylinders was greatly accelerated from that achieved by Eq.…”

“…The selection of 8-dependent orthogonal basis functions was a possibility for simple systems such as an infinitely dilute solution of a single HCB, but it is not practical for the case where several orientation angles are required. To avoid these complications, Kumar et al [33] and Talbot et al [34] followed the suggestion of Kabadi and Steele [31] and expressed S1'(s, IR1, IR2) g(1,2) (or G of Eq. (2.18)) in a set of spherical harmonics, Yjm(n),…”

“…One is thus left with e-pw(nlA) = 1 -n dfll$(fll)&(Q~llA) (4. 29) where we have introduced the excluded volume at fixed orientations between the scaled particle and one of the system particles. Recalling Eqs.…”