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Towards a Unified Formulation of Dynamics and Thermodynamics I. From Microscopic to Macroscopic Time Scales
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SYSNO ASEP 0358304 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Towards a Unified Formulation of Dynamics and Thermodynamics I. From Microscopic to Macroscopic Time Scales Author(s) Durand, P. (FR)
Paidarová, Ivana (UFCH-W) RID, ORCIDSource Title International Journal of Quantum Chemistry. - : Wiley - ISSN 0020-7608
Roč. 111, č. 2 (2011), s. 225-236Number of pages 12 s. Language eng - English Country US - United States Keywords Liouville equation ; time scales ; chemical kinetics and dynamics Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects IAA100400501 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) IAA401870702 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000285311400004 DOI 10.1002/qua.22584 Annotation 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 the quantum 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. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2012
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