Computer simulations of dense molecular fluids

Abstract

The effect of translation-rotation coupling on the displacements of molecules in dense fluids is discussed, first in connection with neutron scattering factors and then in connection with the distributions of atomic and centre of mass displacements of homonuclear diatomic molecules. Computer simulations of these properties are presented. In the simulations, the angledependent part of the interaction was changed by choosing different values for the molecular quadrupole moments while holding reduced density and temperature fixed. It was found that neither local anisotropy or coupling between centre of mass motion and reorientation was important in the systems studied. A rationale for this behaviour is suggested.