Needlelike motion of prolate ellipsoids in the sea of spheres

• DOI: 10.1063/1.1363674
• Publication Date: 2002-07-26T14:16:02Z
• Authors: R. Vasanthi; S. Ravichandran; Biman Bagchi
• Keywords: Ellipsoid; Rotational diffusion

Molecular dynamics simulations of translational motion isolated prolate ellipsoids in the sea spheres have been carried out for several different values aspect ratio (κ), obtained by changing either length or diameter ellipsoids, at solvent densities. The interaction among is given Lennard-Jones pair potential while that between and a modified Gay–Berne potential. Both mean-square displacements center mass their orientational time correlation function calculated. It found short to intermediate times, anisotropic primarily needlelike—the molecules prefer move parallel long axis. these two diffusion constants (D∥ D⊥) approaches κ, suggesting decoupling D∥ from ellipsoid. becomes isotropic with total coefficient D∥+2D⊥. crossover surprisingly sharp clear most cases.