Methodology of an application of the steepest-entropy-ascent quantum thermodynamic framework to physical phenomena in materials science
| Autor: | Ryo Yamada, William T. Reynolds, Michael R. von Spakovsky |
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| Rok vydání: | 2019 |
| Předmět: |
General Computer Science
Physical system General Physics and Astronomy Equations of motion Stable equilibrium 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology Kinetic energy 01 natural sciences 0104 chemical sciences Computational Mathematics Mechanics of Materials Physical phenomena Master equation General Materials Science Statistical physics 0210 nano-technology Quantum thermodynamics Quantum |
| Zdroj: | Computational Materials Science. 166:251-264 |
| ISSN: | 0927-0256 |
| Popis: | 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 eigenlevels, 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. |
| Databáze: | OpenAIRE |
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