Towards a Unified Formulation of Dynamics and Thermodynamics I. From Microscopic to Macroscopic Time Scales

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F11%3A00358304" target="_blank" >RIV/61388955:_____/11:00358304 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1002/qua.22584" target="_blank" >http://dx.doi.org/10.1002/qua.22584</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1002/qua.22584" target="_blank" >10.1002/qua.22584</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Towards a Unified Formulation of Dynamics and Thermodynamics I. From Microscopic to Macroscopic Time Scales

Popis výsledku v původním jazyce

We go a step further on the path opened in the mid-1950s by Prigogine and his collaborators towards a unified description of dynamics and thermodynamics of irreversible processes. Here, the theory is developed from concepts and methods originating in thequantum theory of resonances. The Liouville-von Neumann equation is solved by means of effective Liouvillians, which are similar to the effective Hamiltonians used in quantum mechanics. Hierarchies of effective Liouvillians allow us to determine the long macroscopic time scales from short microscopic characteristic times. For that purpose, standard perturbation theory is used in the complex plane. Damped and oscillating irreversible decays of a fluctuation are described by means of a two-dimensional matrix representation of the Liouvillian. Finally, we derive a kinetic equation for a simple model of a chemical reaction proceeding towards equilibrium. The model implies a transition state assimilated to a short-lived resonance.

Název v anglickém jazyce

Towards a Unified Formulation of Dynamics and Thermodynamics I. From Microscopic to Macroscopic Time Scales

Popis výsledku anglicky

We go a step further on the path opened in the mid-1950s by Prigogine and his collaborators towards a unified description of dynamics and thermodynamics of irreversible processes. Here, the theory is developed from concepts and methods originating in thequantum theory of resonances. The Liouville-von Neumann equation is solved by means of effective Liouvillians, which are similar to the effective Hamiltonians used in quantum mechanics. Hierarchies of effective Liouvillians allow us to determine the long macroscopic time scales from short microscopic characteristic times. For that purpose, standard perturbation theory is used in the complex plane. Damped and oscillating irreversible decays of a fluctuation are described by means of a two-dimensional matrix representation of the Liouvillian. Finally, we derive a kinetic equation for a simple model of a chemical reaction proceeding towards equilibrium. The model implies a transition state assimilated to a short-lived resonance.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

International Journal of Quantum Chemistry

ISSN

0020-7608

e-ISSN

—

Svazek periodika

111

Číslo periodika v rámci svazku

2

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

12

Strana od-do

225-236

Kód UT WoS článku

000285311400004

EID výsledku v databázi Scopus

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