Recasting the mass-action rate equations of open chemical reaction networks into a universal quadratic format

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F19%3A00335636" target="_blank" >RIV/68407700:21230/19:00335636 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1007/s10910-019-01005-4" target="_blank" >https://doi.org/10.1007/s10910-019-01005-4</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s10910-019-01005-4" target="_blank" >10.1007/s10910-019-01005-4</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Recasting the mass-action rate equations of open chemical reaction networks into a universal quadratic format

Popis výsledku v původním jazyce

Recasting the rate equations of mass-action chemical kinetics into universal formats is a potentially useful strategy to rationalize typical features that are observed in the space of the species concentrations. For example, a remarkable feature is the appearance of the so-called slow manifolds (subregions of the concentration space where the trajectories bundle), whose detection can be exploited to simplify the description of the slow part of the kinetics via model reduction and to understand how the chemical network approaches the stationary state. Here we focus on generally open chemical reaction networks with continuous injection of species at constant rates, that is, the situation of idealized biochemical networks and microreactors under well-mixing conditions and externally controllable input of chemicals. We show that a unique format of pure quadratic ordinary differential equations can be achieved, regardless of the nonlinearity of the kinetic scheme, by means of a suitable change and extension of the set of dynamical variables. Then we outline some possible employments of such a format, with special emphasis on a low-computational-cost strategy to localize the slow manifolds which are indeed observed also for open systems.

Název v anglickém jazyce

Recasting the mass-action rate equations of open chemical reaction networks into a universal quadratic format

Popis výsledku anglicky

Recasting the rate equations of mass-action chemical kinetics into universal formats is a potentially useful strategy to rationalize typical features that are observed in the space of the species concentrations. For example, a remarkable feature is the appearance of the so-called slow manifolds (subregions of the concentration space where the trajectories bundle), whose detection can be exploited to simplify the description of the slow part of the kinetics via model reduction and to understand how the chemical network approaches the stationary state. Here we focus on generally open chemical reaction networks with continuous injection of species at constant rates, that is, the situation of idealized biochemical networks and microreactors under well-mixing conditions and externally controllable input of chemicals. We show that a unique format of pure quadratic ordinary differential equations can be achieved, regardless of the nonlinearity of the kinetic scheme, by means of a suitable change and extension of the set of dynamical variables. Then we outline some possible employments of such a format, with special emphasis on a low-computational-cost strategy to localize the slow manifolds which are indeed observed also for open systems.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2019

Kód důvěrnosti údajů

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

Název periodika

Journal of Mathematical Chemistry

ISSN

0259-9791

e-ISSN

1572-8897

Svazek periodika

57

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

18

Strana od-do

1001-1018

Kód UT WoS článku

000462196900003

EID výsledku v databázi Scopus

2-s2.0-85060251491