Integration of large chemical kinetic mechanisms via exponential methods with Krylov approximations to Jacobian matrix functions

Handle URI:
http://hdl.handle.net/10754/562207
Title:
Integration of large chemical kinetic mechanisms via exponential methods with Krylov approximations to Jacobian matrix functions
Authors:
Bisetti, Fabrizio ( 0000-0001-5162-7805 )
Abstract:
Recent trends in hydrocarbon fuel research indicate that the number of species and reactions in chemical kinetic mechanisms is rapidly increasing in an effort to provide predictive capabilities for fuels of practical interest. In order to cope with the computational cost associated with the time integration of stiff, large chemical systems, a novel approach is proposed. The approach combines an exponential integrator and Krylov subspace approximations to the exponential function of the Jacobian matrix. The components of the approach are described in detail and applied to the ignition of stoichiometric methane-air and iso-octane-air mixtures, here described by two widely adopted chemical kinetic mechanisms. The approach is found to be robust even at relatively large time steps and the global error displays a nominal third-order convergence. The performance of the approach is improved by utilising an adaptive algorithm for the selection of the Krylov subspace size, which guarantees an approximation to the matrix exponential within user-defined error tolerance. The Krylov projection of the Jacobian matrix onto a low-dimensional space is interpreted as a local model reduction with a well-defined error control strategy. Finally, the performance of the approach is discussed with regard to the optimal selection of the parameters governing the accuracy of its individual components. © 2012 Copyright Taylor and Francis Group, LLC.
KAUST Department:
Clean Combustion Research Center; Physical Sciences and Engineering (PSE) Division; Mechanical Engineering Program; Reactive Flow Modeling Laboratory (RFML)
Publisher:
Taylor & Francis
Journal:
Combustion Theory and Modelling
Issue Date:
Jun-2012
DOI:
10.1080/13647830.2011.631032
Type:
Article
ISSN:
13647830
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Mechanical Engineering Program; Clean Combustion Research Center

Full metadata record

DC FieldValue Language
dc.contributor.authorBisetti, Fabrizioen
dc.date.accessioned2015-08-03T09:47:16Zen
dc.date.available2015-08-03T09:47:16Zen
dc.date.issued2012-06en
dc.identifier.issn13647830en
dc.identifier.doi10.1080/13647830.2011.631032en
dc.identifier.urihttp://hdl.handle.net/10754/562207en
dc.description.abstractRecent trends in hydrocarbon fuel research indicate that the number of species and reactions in chemical kinetic mechanisms is rapidly increasing in an effort to provide predictive capabilities for fuels of practical interest. In order to cope with the computational cost associated with the time integration of stiff, large chemical systems, a novel approach is proposed. The approach combines an exponential integrator and Krylov subspace approximations to the exponential function of the Jacobian matrix. The components of the approach are described in detail and applied to the ignition of stoichiometric methane-air and iso-octane-air mixtures, here described by two widely adopted chemical kinetic mechanisms. The approach is found to be robust even at relatively large time steps and the global error displays a nominal third-order convergence. The performance of the approach is improved by utilising an adaptive algorithm for the selection of the Krylov subspace size, which guarantees an approximation to the matrix exponential within user-defined error tolerance. The Krylov projection of the Jacobian matrix onto a low-dimensional space is interpreted as a local model reduction with a well-defined error control strategy. Finally, the performance of the approach is discussed with regard to the optimal selection of the parameters governing the accuracy of its individual components. © 2012 Copyright Taylor and Francis Group, LLC.en
dc.publisherTaylor & Francisen
dc.subjectchemical kineticsen
dc.subjectexponential methodsen
dc.subjectintegrationen
dc.subjectKrylov subspace methodsen
dc.subjectlarge stiff nonlinear systemsen
dc.subjectmodel reductionen
dc.titleIntegration of large chemical kinetic mechanisms via exponential methods with Krylov approximations to Jacobian matrix functionsen
dc.typeArticleen
dc.contributor.departmentClean Combustion Research Centeren
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMechanical Engineering Programen
dc.contributor.departmentReactive Flow Modeling Laboratory (RFML)en
dc.identifier.journalCombustion Theory and Modellingen
kaust.authorBisetti, Fabrizioen
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