A simple, direct derivation and proof of the validity of the SLLOD equations of motion for generalized homogeneous flows

Abstract

We present a simple and direct derivation of the SLLOD equations of motion for molecular simulations of general homogeneous flows. We show that these equations of motion (1) generate the correct particle trajectories, (2) conserve the total thermal momentum without requiring the center of mass to be located at the origin, and (3) exactly generate the required energy dissipation. These equations of motion are compared with the g-SLLOD and p-SLLOD equations of motion, which are found to be deficient. Claims that the SLLOD equations of motion are incorrect for elongational flows are critically examined and found to be invalid. It is confirmed that the SLLOD equations are, in general, non-Hamiltonian. We derive a Hamiltonian from which they can be obtained in the special case of a symmetric velocity gradient tensor. In this case, it is possible to perform a canonical transformation that results in the well-known DOLLS tensor Hamiltonian.