COMPUTER-SIMULATIONS OF A ROUGH SPHERE FLUID-I

A molecular dynamics simulation of a rough sphere fluid with variable roughness is presented from which the intermediate scattering function, orientational correlation functions and velocity autocorrelation functions are calculated for several values of the density, roughness and wave number. The dependence of these correlation functions on the parameters is discussed and a comparison with a neutron scattering experiment on neopentane [C(CH3)4] is made, which gives good agreement between the two experiments. © 1979.