Non-equilibrium momentum exchange algorithm for molecular dynamics simulation of heat flow in multicomponent systems

A new non-equilibrium molecular dynamics algorithm is presented based on the original work of Müller-Plathe, (1997, J. chem. Phys., 106, 6082), for the non-equilibrium simulation of heat transport maintaining fixed the total momentum as well as the total energy of the system. The presented scheme preserves these properties but, unlike the original algorithm, is able to deal with multicomponent systems, that is with particles of different mass independently of their relative concentration. The main idea behind the new procedure is to consider an exchange of momentum and energy between the particles in the hot and cold regions, to maintain the non-equilibrium conditions, as if they undergo a hypothetical elastic collision. The new algorithm can also be employed in multicomponent systems for molecular fluids and in a wide range of thermodynamic conditions.