A new boundary driven NEMD scheme for heat and particle diffusion in binary mixtures

A new method for Boundary Driven Non-Equilibrium Molecular Dynamics (BD-NEMD) simulation is presented. It allows the simultaneous imposition of both a constant temperature and concentration gradient. By varying strength imposed gradients obtaining stationary values mass energy flux, this technique can be used to extract Onsager transport coefficients directly. We demonstrate setup measure explicitly Soret Dufour effects binary mixture Argon Krypton. compare coefficient computed using scheme against experimentally inspired protocol where system has no current. However, limited only an estimate rendered inefficient due poor signal-to-noise ratio cannot give explicitly. The accurate measurements non-zero flux and, if run in linear response domain, full set extracted also speculate about how could applied more complex systems with applications polymer separations biological activities.