A unified framework for heat and mass transport at the atomic scale

TL;DR

This paper introduces a unified, computationally efficient framework for simulating heat and mass transport at the atomic scale, accurately predicting temperature and concentration profiles across various materials.

Contribution

The authors develop a kinematic mean field theory-based model that uses a phenomenological master equation, enabling simulations without operator evaluations and extending feasibility to complex nanoscale systems.

Findings

Accurately predicts temperature and concentration profiles at nanoscale.

Valid for all classes of materials, including previously infeasible cases.

Calibrated with experimental data, matches observed transport phenomena.

Abstract

We present a unified framework to simulate heat and mass transport in systems of particles. The proposed framework is based on kinematic mean field theory and uses a phenomenological master equation to compute effective transport rates between particles without the need to evaluate operators. We exploit this advantage and apply the model to simulate transport phenomena at the nanoscale. We demonstrate that, when calibrated to experimentally-measured transport coefficients, the model can accurately predict transient and steady state temperature and concentration profiles even in scenarios where the length of the device is comparable to the mean free path of the carriers. Through several example applications, we demonstrate the validity of our model for all classes of materials, including ones that, until now, would have been outside the domain of computational feasibility.