Dimensionality reduction for the modeling of reacting chemical systems can represent a fundamental achievement both for a clear understanding of the complex mechanisms under study and also for the practical calculation of quantities of interest. To tackle the problem, different approaches have been proposed in the literature. Among them, particular attention has been devoted to the exploitation of the so-called slow manifolds (SMs). These are lower dimensional hypersurfaces where the slow part of the evolution takes place. In this study, we present a low-computational-cost algorithm (based on a previously developed theoretical framework) for the localization of candidate points in the proximity of the SM. A parallel implementation (called DRIMAK) of such an approach has been developed, and the source code is made freely available. We tested the performance of the code on two model schemes for hydrogen combustion, being able to localize points that fall very close to the perceived SM with limited computational effort. The method can provide starting points for other more accurate but computationally demanding strategies; this can be a great help especially when no information about the SM is available a priori, and very many species are involved in the reaction mechanism.

A Low-Computational-Cost Strategy to Localize Points in the Slow Manifold Proximity for Isothermal Chemical Kinetics

CECCATO, ALESSANDRO;FREZZATO, DIEGO
2017

Abstract

Dimensionality reduction for the modeling of reacting chemical systems can represent a fundamental achievement both for a clear understanding of the complex mechanisms under study and also for the practical calculation of quantities of interest. To tackle the problem, different approaches have been proposed in the literature. Among them, particular attention has been devoted to the exploitation of the so-called slow manifolds (SMs). These are lower dimensional hypersurfaces where the slow part of the evolution takes place. In this study, we present a low-computational-cost algorithm (based on a previously developed theoretical framework) for the localization of candidate points in the proximity of the SM. A parallel implementation (called DRIMAK) of such an approach has been developed, and the source code is made freely available. We tested the performance of the code on two model schemes for hydrogen combustion, being able to localize points that fall very close to the perceived SM with limited computational effort. The method can provide starting points for other more accurate but computationally demanding strategies; this can be a great help especially when no information about the SM is available a priori, and very many species are involved in the reaction mechanism.
File in questo prodotto:
File Dimensione Formato  
IJCK2017_accepted.pdf

Open Access dal 20/09/2020

Descrizione: Articolo principale nella versione accettata per pubblicazine
Tipologia: Postprint (accepted version)
Licenza: Accesso libero
Dimensione 3.63 MB
Formato Adobe PDF
3.63 MB Adobe PDF Visualizza/Apri
Pubblicazioni consigliate

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11577/3243286
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 5
  • ???jsp.display-item.citation.isi??? 5
  • OpenAlex ND
social impact