Introduction of a new platform for parameter estimation of kinetically complex environmental systems

Mehdi Gharasoo, Martin Thullner, Martin Elsner

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

A modeling framework (ReKinSim - Reaction Kinetics Simulator) is introduced, within which biogeochemical reactions in environmental systems can be described and inversely fitted to experimental data. Three key features of this simulation environment are: (1) a generic mathematical tool for solving sets of unlimited, arbitrary, non-linear ordinary differential equations; (2) no limitation to the number or type of reactions or other influential dynamics (e.g., isotope fractionation or small-scale mass-transfer limitations); (3) an easy to use and flexible module for nonlinear data-fitting. It allows users to easily define any kinetic model by a set of biogeochemical reactions relevant to the experimental application and to obtain the values of the kinetic parameters by fitting of the model to data. By allowing users to include the environmentally related processes and solving them along with the chemical kinetics, ReKinSim helps the user to elucidate the extent that these processes are controlled by factors other than kinetics. The novelty of the presented program primary lays in its unique combination of flexibility, computational efficiency and user-friendliness. ReKinSim's usability is showcased by four case studies of varying complexity, and compared against a set of currently available modeling tools.

Original languageEnglish
Pages (from-to)12-20
Number of pages9
JournalEnvironmental Modelling and Software
Volume98
DOIs
StatePublished - 2017

Keywords

  • Biochemical reactions
  • Kinetic parameter estimation
  • Kinetic simulation
  • Nonlinear minimization
  • Numerical curve fitting

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