Thermodynamic analysis of chemically reacting mixtures – comparison of first and second order models

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26310%2F18%3APU127507" target="_blank" >RIV/00216305:26310/18:PU127507 - isvavai.cz</a>

Result on the web

<a href="https://www.frontiersin.org/articles/10.3389/fchem.2018.00035/full" target="_blank" >https://www.frontiersin.org/articles/10.3389/fchem.2018.00035/full</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3389/fchem.2018.00035" target="_blank" >10.3389/fchem.2018.00035</a>

Result language

angličtina

Original language name

Thermodynamic analysis of chemically reacting mixtures – comparison of first and second order models

Original language description

Recently, a method based on non-equilibrium continuum thermodynamics which derives thermodynamically consistent reaction rate models together with thermodynamic constraints on their parameters was analyzed using a triangular reaction scheme. The scheme was kinetically of the first order. Here, the analysis is further developed for several first and second order schemes to gain a deeper insight into the thermodynamic consistency of rate equations and relationships between chemical thermodynamic and kinetics. It is shown that the thermodynamic constraints on the so-called proper rate coefficient are usually simple sign restrictions consistent with the supposed reaction directions. Constraints on the so-called coupling rate coefficients are more complex and weaker. This means more freedom in kinetic coupling between reaction steps in a scheme, i.e., in the kinetic effects of other reactions on the rate of some reaction in a reacting system. When compared with traditional mass-action rate equations, the method allows a reduction in the number of traditional rate constants to be evaluated from data, i.e., a reduction in the dimensionality of the parameter estimation problem. This is due to identifying relationships between mass-action rate constants (relationships which also include thermodynamic equilibrium constants) which have so far been unknown.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

<a href="/en/project/LO1211" target="_blank" >LO1211: Materials Research Centre at FCH BUT- Sustainability and Development</a><br>

Continuities

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

Publication year

2018

Confidentiality

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

Name of the periodical

Frontiers in Chemistry

ISSN

2296-2646

e-ISSN

—

Volume of the periodical

6

Issue of the periodical within the volume

35

Country of publishing house

CH - SWITZERLAND

Number of pages

7

Pages from-to

1-7

UT code for WoS article

000426368100001

EID of the result in the Scopus database

2-s2.0-85047451586