Year: 2026
Type: preprint
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.
Source: arXiv (Cornell University)
Authors: Belousov, R., Elliott, J., Erzberger, A.
Language: English
Subfield: Analytical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7171991212