On geometry of multiscale mass action law and its fluctuations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21340%2F23%3A00367595" target="_blank" >RIV/68407700:21340/23:00367595 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216208:11320/23:10473219

Výsledek na webu

<a href="https://doi.org/10.1016/j.physd.2022.133642" target="_blank" >https://doi.org/10.1016/j.physd.2022.133642</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.physd.2022.133642" target="_blank" >10.1016/j.physd.2022.133642</a>

Jazyk výsledku

angličtina

Název v původním jazyce

On geometry of multiscale mass action law and its fluctuations

Popis výsledku v původním jazyce

The classical mass action law in chemical kinetics is put into the context of geometric multiscale thermodynamics, which allows for description of chemical reactions with inertial effects. The kinetics is extended to an enlarged state space with reaction rates as new state variables, and it has the structure a Lie-algebroid dual. Subsequently, the dynamics is lifted to the Liouville description within kinetic theory of the enlarged state space, so that we can include also dynamics of fluctuations. The lifted kinematics has the geometric structure of a matched pair, which allows for reduction to moments by a Lie-algebra homomorphism, as in the Grad hierarchy. In particular, the first and second moments then lead to evolution equations for chemical kinetics with inertia and for correlations between composition and reaction rates. Finally, dissipation is added in the extended state space which leads to the classical mass action law when the moments relax to their respective quasi-equilibria. We demonstrate, for instance, the possibility of oscillating homogeneous chemical reactions, and how correlations between composition and reaction rates contribute to the chemical kinetics. (c) 2022 Elsevier B.V. All rights reserved.

Název v anglickém jazyce

On geometry of multiscale mass action law and its fluctuations

Popis výsledku anglicky

The classical mass action law in chemical kinetics is put into the context of geometric multiscale thermodynamics, which allows for description of chemical reactions with inertial effects. The kinetics is extended to an enlarged state space with reaction rates as new state variables, and it has the structure a Lie-algebroid dual. Subsequently, the dynamics is lifted to the Liouville description within kinetic theory of the enlarged state space, so that we can include also dynamics of fluctuations. The lifted kinematics has the geometric structure of a matched pair, which allows for reduction to moments by a Lie-algebra homomorphism, as in the Grad hierarchy. In particular, the first and second moments then lead to evolution equations for chemical kinetics with inertia and for correlations between composition and reaction rates. Finally, dissipation is added in the extended state space which leads to the classical mass action law when the moments relax to their respective quasi-equilibria. We demonstrate, for instance, the possibility of oscillating homogeneous chemical reactions, and how correlations between composition and reaction rates contribute to the chemical kinetics. (c) 2022 Elsevier B.V. All rights reserved.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10102 - Applied mathematics

Projekt

<a href="/cs/project/GA20-22092S" target="_blank" >GA20-22092S: Víceškálová termodynamika: okrajové podmínky, integrace a aplikace</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

Physica D

ISSN

0167-2789

e-ISSN

1872-8022

Svazek periodika

445

Číslo periodika v rámci svazku

133642

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

22

Strana od-do

—

Kód UT WoS článku

000989696800001

EID výsledku v databázi Scopus

2-s2.0-85145974592