Nonequilibrium Induced by Reservoirs: Physico‐Mathematical Models and Numerical Tests

In a recently proposed computational model of open molecular systems out equilibrium [Ebrahimi Viand et al. J.Chem.Phys. 153, 101102 (2020)], the action different reservoirs enters as linear sum into Liouville-type evolution equations for system's statistics. The linearity coupling is common to mathematical models and essentially relies on neglecting feedback system onto reservoir due their interaction. this paper, we test range applicability with two reservoirs, which induces nonequilibrium situation. To end, studied density profiles Lennard-Jones liquids in large thermal gradients using dynamics simulations boundaries. We put perspective formulation an extension that can account nonlinear effects.