A Molecular Dynamics Simulation Study of Rigid and Non-rigid Hard Dumb-bells

Abstract

We present a comparative study, using molecular dynamics, of systems of diatomic, hard dumb-bell, molecules in which the interatomic distance is either constrained to a fixed value or is allowed to vary freely between preset limits. A significant improvement in simulation effciency can be attained by allowing the bond length to vary. We find that thermodynamic properties, and some time correlation functions, are only slightly affected by the removal of the rigid bond-length constraint. The atomic velocity correlation function responds dramatically at short times to changes in the degree of non-rigidity, but at long times these differences are much less important.

Key Words:

• Dynamics
• dumb-bells
• hard bodies