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Computational approaches to kinetic model selection

Lookup NU author(s): Dr Mark Willis



This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License (CC BY-NC-ND).


© 2018 Elsevier Ltd This paper demonstrates how the stoichiometry and kinetic model of a chemical synthesis involving multiple reactions can be selected via a computational approach which uses consecutive optimisation steps. First, a list of all feasible stoichiometric relations consistent with the molecular weights or the elemental makeup of participating species is developed using integer linear programming (ILP). A second ILP is then used to construct all plausible stoichiometric schemata (combinations of the stoichiometric equations) which are used to instantiate kinetic model structures. Using a numerical integration routine, the models are simulated and unknown parameters estimated using an iterative optimisation algorithm. Produced model structures are then numerically scored, ranked and compared. This allows selection between competing models using both physical and the statistical evidence the data provides. The methods are demonstrated using synthetic and experimental data sets assuming liquid-phase reactions occurring in a well-mixed isothermally operated batch reactor.

Publication metadata

Author(s): Tsu J, Diaz VHG, Willis MJ

Publication type: Article

Publication status: Published

Journal: Computers and Chemical Engineering

Year: 2019

Volume: 121

Pages: 618-632

Print publication date: 02/02/2019

Online publication date: 04/12/2018

Acceptance date: 03/12/2018

Date deposited: 19/12/2018

ISSN (print): 0098-1354

ISSN (electronic): 1873-4375

Publisher: Elsevier Ireland Ltd


DOI: 10.1016/j.compchemeng.2018.12.002


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