New 12-6 Intermolecular potential for ellipsoidal molecules

Molecular Fluids and Liquid Crystals in Convex-Body Coordinate Systems

“…The parameter ρ appearing here had been introduced by Curtiss and Dahler [12], and its significance as recognized in Ref. [13] in the context of intermolecular potential for ellipsoidal molecules will be described in Section V.…”

“…(64) and (65) are new ones and are needed in the study of equilibrium or nonequilibrium properties of any anisotropic fluid composed of diatomic or linear polyatomic molecules, and described by the soft pair potentials [13] in convex-body coordinates. The volume elements for (1 + + 2) or (A + + B) are obtained using Eq.…”

“…Recently [13], a soft pair potential for the ellipsoidal molecules has been proposed in the CB system which is free from the drawbacks of the GBPs as well as the KCP but preserves the characteristics of the LJ potential and possesses the principal features of aspherical interactions. The forms of the volume elements in Eqs.…”

“…It is further found that the dynamical properties of the rigid ellipsoidal systems are conveniently described in convex-body (CB) coordinates ( , θ, φ), where is the surfaceto-surface separation of a pair of ellipsoidal molecules, and θ and φ are the polar and azimuthal angles that = k makes with respect to a Cartesian frame fixed in the laboratory. It is imperative that unlike the case of spherical molecules, the geometries of (A + B) are quite different inside [12,13] and outside [13][14][15] its surface if constituent molecules A and B are oval shaped; the CB coordinates inside the surface will be described later on. The seemingly noncartesian nature of the CB system has been creating bottlenecks in many of its applications; in fact, many things remain to be done in this fascinating area of statistical physics.…”