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CaRMeN: An Improved Computer-Aided Method for Developing Catalytic Reaction Mechanisms

Gossler, Hendrik; Maier, Lubow; Angeli, Sofia; Tischer, Steffen; Deutschmann, Olaf

Abstract:
The software tool CaRMeN (Catalytic Reaction Mechanism Network) was exemplarily used to analyze several surface reaction mechanisms for the combustion of H2, CO, and CH4 over Rh. This tool provides a way to archive and combine experimental and modeling information as well as computer simulations from a wide variety of sources. The tool facilitates rapid analysis of experiments, chemical models, and computer codes for reactor simulations, helping to support the development of chemical kinetic models and the analysis of experimental data. In a comparative study, experimental data from different reactor configurations (channel, annular, and stagnation flow reactors) were modeled and numerically simulated using four different catalytic reaction mechanisms from the literature. It is shown that the software greatly enhanced productivity

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Verlagsausgabe §
DOI: 10.5445/IR/1000091975
Veröffentlicht am 11.03.2019
Originalveröffentlichung
DOI: 10.3390/catal9030227
Coverbild
Zugehörige Institution(en) am KIT Institut für Technische Chemie und Polymerchemie (ITCP)
Institut für Katalyseforschung und -Technologie (IKFT)
Publikationstyp Zeitschriftenaufsatz
Jahr 2019
Sprache Englisch
Identifikator ISSN: 2073-4344
urn:nbn:de:swb:90-919753
KITopen-ID: 1000091975
HGF-Programm 37.03.01 (POF III, LK 01)
Erschienen in Catalysts
Band 9
Heft 3
Seiten Article No.227
Bemerkung zur Veröffentlichung Gefördert durch den KIT-Publikationsfonds
Vorab online veröffentlicht am 01.03.2019
Schlagworte catalytic combustion; automation; digitalization; mechanism analysis; rhodium; methane
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