PreprintCC BY 4.0arXiv
Ensemble theory of thermodiffusion
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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BibTeX
@misc{belousov2026ensemble,
title = {{Ensemble theory of thermodiffusion}},
author = {R. Belousov and J. Elliott and A. Erzberger},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2607.27839},
eprint = {2607.27839},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2607.27839},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Ensemble theory of thermodiffusion
AU - R. Belousov
AU - J. Elliott
AU - A. Erzberger
PY - 2026
DA - 2026/10/29
PB - arXiv
DO - 10.48550/arxiv.2607.27839
UR - https://arxiv.org/abs/2607.27839
AB - 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.
ER -