Transport properties of a reacting binary fluid, from non-equilibrium molecular dynamics simulations
نویسنده
چکیده
in a temperature gradient, see Fig.1. This is of our knowledge the first molecular dynamics study of a reacting system submitted to non-equilibrium conditions. The reaction, which is diffusion controlled, was investigated at and close to local chemical equilibrium. The transport properties are determines; i.e. diffusion, thermal conductivity and the coupling between transport of heat and mass. The assumptions that are used to write down the equations of transport are verified.
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