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Author
dc.contributor.author
Nagy, Tibor 
Author
dc.contributor.author
Tóth, János 
Author
dc.contributor.author
Ladics, Tamás 
Availability Date
dc.date.accessioned
2020-09-02T12:14:21Z
Availability Date
dc.date.available
2020-09-02T12:14:21Z
Release
dc.date.issued
2020
uri
dc.identifier.uri
http://hdl.handle.net/10831/50606
Abstract
dc.description.abstract
The goal of the paper is to automatize the construction and parameterization of kinetic reaction mechanisms that can describe a set of experimentally measured concentration versus time curves. Using the framework and theorems of formal reaction kinetics, first, we build a set of possible mechanisms with a given number of measured and unmeasured (real or fictitious) species and reaction steps that fulfill some chemically reasonable requirements. Then we fit all the corresponding mass‐action kinetic models and offer the best one to the chemist to help explain the underlying chemical phenomenon or to use it for predictions. We demonstrate the use of the method via two simple examples: on an artificial, simulated set of data and on a small real‐life data set. The method can also be used to do a kind of lumping to generate a model that can reproduce the simulation results of a detailed mechanism with less species and thereby can largely accelerate spatially inhomogeneous simulations.
Language
dc.language
Angol
Title
dc.title
Automatic kinetic model generation and selection based on concentration versus time curves
Type
dc.type
folyóiratcikk
Date Change
dc.date.updated
2020-09-02T11:41:40Z
Scope
dc.format.page
109-123
Doi ID
dc.identifier.doi
10.1002/kin.21335
Wos ID
dc.identifier.wos
000499594100001
MTMT ID
dc.identifier.mtmt
30939322
Issue Number
dc.identifier.issue
2
abbreviated journal
dc.identifier.jabbrev
INT J CHEM KINET
Journal
dc.identifier.jtitle
INTERNATIONAL JOURNAL OF CHEMICAL KINETICS
Volume Number
dc.identifier.volume
52
Release Date
dc.description.issuedate
2020
department of Author
dc.contributor.institution
Építőmérnöki Intézet
department of Author
dc.contributor.institution
MTA Természettudományi Kutatóközpont
department of Author
dc.contributor.institution
GAMF Műszaki és Informatikai Kar
department of Author
dc.contributor.institution
Reakciókinetikai Laboratórium (RKL)
department of Author
dc.contributor.institution
Analízis Tanszék
department of Author
dc.contributor.institution
Zöldkémia Kutatócsoport
department of Author
dc.contributor.institution
Kémia Doktori Iskola
department of Author
dc.contributor.institution
Anyag- és Környezetkémiai Intézet
department of Author
dc.contributor.institution
Építőmérnöki Intézet
Author institution
dc.contributor.department
Anyag- és Környezetkémiai Intézet
Author institution
dc.contributor.department
Zöldkémia Kutatócsoport
Author institution
dc.contributor.department
Analízis Tanszék
Author institution
dc.contributor.department
Reakciókinetikai Laboratórium (RKL)


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Automatic kinetic model generation and selection based on concentration versus time curves
 

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