Ensemble theory of thermodiffusion
R. Belousov, J. Elliott, A. Erzberger
Abstract
Heat flow sustained by a temperature difference generates a gradient of matter as observed, for example, in atomistic simulations of hard-core gases. We use path-ensemble theory to represent the coupled thermal and diffusive transport by dynamics on a graph. Calibrated from a single equilibrium simulation, this model accurately predicts nonequilibrium mass distribution in a hard-core gas across a wide range of applied temperature gradients. It also enables estimation of transport properties, such as the Soret coefficient, using analytical expressions.
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