Steepest-Entropy-Ascent Quantum Thermodynamics Models in Materials Science

TL;DR

This paper introduces the SEAQT framework that unifies quantum mechanics and thermodynamics, enabling prediction of non-equilibrium dynamics across multiple scales without intrinsic limitations.

Contribution

It presents the theoretical foundation of SEAQT and demonstrates its application in modeling complex material systems with reduced-order energy structures.

Findings

SEAQT predicts unique kinetic paths from non-equilibrium to equilibrium.

The method is scalable across different spatial and temporal scales.

Applications show effective modeling of material dynamics.

Abstract

Steepest-entropy-ascent quantum thermodynamics, or SEAQT, is a unified approach of quantum mechanics and thermodynamics that avoids many of the inconsistencies that can arise between the two theories. Given a set of energy levels, i.e., energy eigenstructure, accessible to a given physical system, SEAQT predicts the unique kinetic path from any initial non-equilibrium state to stable equilibrium by solving a master equation that directs the system along the path of steepest entropy ascent. There are no intrinsic limitations on the length and time scales the method can treat so it is well-suited for calculations where the dynamics over multiple spacial scales need to be taken into account within a single framework. In this paper, the theoretical framework and its advantages are described, and several applications are presented to illustrate the use of the SEAQT equation of motion and the construction of a simplified, reduced-order, energy eigenstructure.