Ensemble theory of thermodiffusion
arXiv:2607.27839
The paper develops a path‑ensemble graph model, calibrated from equilibrium simulations, to predict coupled heat and mass transport (thermodiffusion) and estimate the Soret coefficient in hard‑core gases under temperature gradients.
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.
6 pages, 3 figures