Molecular dynamics of the rough sphere fluid. III. The dependence of translational and rotational motion on particle roughness

Abstract

Molecular dynamics studies of two generalized forms of the rough sphere model are reported. The generalization permits us to vary the coupling between rotational and translational motion through a stick parameter λ. The autocorrelation functions show deviations from the Enskog theory for all values of λ studied—indicating that collective effects are involved. It appears that the angular velocity correlation function is the sum of two exponentials. A simulation of a mixture of disparate sized rough spheres was also performed. It is found that the rotational motion of the small particle is not significantly altered upon introduction of the large particles, but the linear velocity correlation function of the small particle differes considerably from that of the neat fluid (in the time regime from 5–15 mean collision time units).