Equilibrium entropy and nonequilibrium distribution functions of atomistic fluids

Molecular Dynamics is a set of computer techniques and models used to investigate the thermomechanical properties of a system of particles, and it currently holds a primal role in the investigation of nonequilibrium thermodynamic systems. However, the models commonly employed present serious limitations in the computation of the nonequilibrium entropy, and challenge the theoretical foundations of nonequilibrium statistical mechanics. In this works, we aim to shed light on the problems involved in the computation of the entropy, and we investigate under which conditions the current definition of entropy can be extended to nonequilibrium systems.