Model complexity reduction of chemical reaction networks using mixed-integer quadratic programming

Hannemann-Tamás, Ralf and Gábor, Attila and Szederkényi, Gábor and Hangos, Katalin (2013) Model complexity reduction of chemical reaction networks using mixed-integer quadratic programming. COMPUTERS AND MATHEMATICS WITH APPLICATIONS, 65 (10). pp. 1575-1595. ISSN 0898-1221 MTMT:2355559; doi:10.1016/j.camwa.2012.11.024


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The model complexity reduction problem of large chemical reaction networks under isobaric and isothermal conditions is considered. With a given detailed kinetic mechanism and measured data of the key species over a finite time horizon, the complexity reduction is formulated in the form of a mixed-integer quadratic optimization problem where the objective function is derived from the parametric sensitivity matrix. The proposed method sequentially eliminates reactions from the mechanism and simultaneously tunes the remaining parameters until the pre-specified tolerance limit in the species concentration space is reached. The computational efficiency and numerical stability of the optimization are improved by a pre-reduction step followed by suitable scaling and initial conditioning of the Hessian involved. The proposed complexity reduction method is illustrated using three well-known case studies taken from reaction kinetics literature. © 2012 Elsevier Ltd. All rights reserved.

Item Type: ISI Article
Uncontrolled Keywords: REDUCTION, Reaction kinetics, Quadratic programming, Optimization, Integer programming, COMPLEX NETWORKS, Species concentration, Quadratic optimization problems, Parametric sensitivity, Mixed integer quadratic programming, Isothermal conditions, Detailed kinetic mechanisms, Sensitivity analysis, Model Reduction, Mixed-integer quadratic programming, Chemical reaction networks
Subjects: Q Science > QA Mathematics and Computer Science > QA75 Electronic computers. Computer science / számítástechnika, számítógéptudomány
Divisions: Systems and Control Lab
SWORD Depositor: MTMT Injector
Depositing User: EPrints Admin
Date Deposited: 05 Feb 2014 12:32
Last Modified: 06 Feb 2014 12:36

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