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Incorporation of detailed chemical mechanisms in reactive flow simulations using element - flux analysis / Kaiyuan He in Industrial & engineering chemistry research, Vol. 49 N° 21 (Novembre 2010) 

Public ISBD [article]  in Industrial & engineering chemistry research > Vol. 49 N° 21 (Novembre 2010) . - pp. 10471–10478 Titre : Incorporation of detailed chemical mechanisms in reactive flow simulations using element - flux analysis Type de document : texte imprimé Auteurs : Kaiyuan He, Auteur ; Ioannis P. Androulakis, Auteur ; Ierapetritou, Marianthi G., Auteur Année de publication : 2011 Article en page(s) : pp. 10471–10478 Note générale : Chimie industrielle Langues : Anglais (eng) Mots-clés : Fluid  dynamics Résumé : An on-the-fly mechanism reduction approach for coupling complex chemistry and computational fluid dynamics (CFD) is proposed in this paper. The approach consists of element flux analysis and identification of active species and reactions based on flux magnitudes. A reduced mechanism involving the active species and reactions is generated to describe the local chemistry. The approach is applied dynamically in the CFD calculation by generating a locally accurate reduced mechanism for every computational cell and time step, enabling on-the-fly reduction. The emphasis of this work is on the numerical study of stratified homogeneous charge compression ignition (HCCI) combustion with detailed chemistry by using the proposed on-the-fly reduction scheme. A mechanism of n-heptane combustion with 161 species and 1540 reactions is used as the detailed mechanism in the simulation. KIVA-3V and CHEMKIN are used as the computational platforms. On-the-fly reduction predictions of species concentrations, temperature, and pressure are in excellent agreement with solutions obtained with the detailed mechanism but at a tremendously reduced CPU time. The on-the-fly reduction approach enables detailed characterizations of in-cylinder behaviors in stratified HCCI engines by incorporating detailed chemical kinetics in engine CFD computations. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie100490w [article] Incorporation of detailed chemical mechanisms in reactive flow simulations using element - flux analysis [texte imprimé] / Kaiyuan He, Auteur ; Ioannis P. Androulakis, Auteur ; Ierapetritou, Marianthi G., Auteur . - 2011 . - pp. 10471–10478. Chimie industrielle Langues : Anglais (eng) in Industrial & engineering chemistry research > Vol. 49 N° 21 (Novembre 2010) . - pp. 10471–10478 Mots-clés : Fluid  dynamics Résumé : An on-the-fly mechanism reduction approach for coupling complex chemistry and computational fluid dynamics (CFD) is proposed in this paper. The approach consists of element flux analysis and identification of active species and reactions based on flux magnitudes. A reduced mechanism involving the active species and reactions is generated to describe the local chemistry. The approach is applied dynamically in the CFD calculation by generating a locally accurate reduced mechanism for every computational cell and time step, enabling on-the-fly reduction. The emphasis of this work is on the numerical study of stratified homogeneous charge compression ignition (HCCI) combustion with detailed chemistry by using the proposed on-the-fly reduction scheme. A mechanism of n-heptane combustion with 161 species and 1540 reactions is used as the detailed mechanism in the simulation. KIVA-3V and CHEMKIN are used as the computational platforms. On-the-fly reduction predictions of species concentrations, temperature, and pressure are in excellent agreement with solutions obtained with the detailed mechanism but at a tremendously reduced CPU time. The on-the-fly reduction approach enables detailed characterizations of in-cylinder behaviors in stratified HCCI engines by incorporating detailed chemical kinetics in engine CFD computations. ISSN : 0888-5885 En ligne : http://pubs.acs.org/doi/abs/10.1021/ie100490w