Publication Details

Category Text Publication
Reference Category Journals
DOI 10.1016/j.envsoft.2017.09.005
Title (Primary) Introduction of a new platform for parameter estimation of kinetically complex environmental systems
Author Gharasoo, M.; Thullner, M.; Elsner, M.
Journal Environmental Modelling & Software
Year 2017
Department UMB
Volume 98
Page From 12
Page To 20
Language englisch
Keywords Kinetic parameter estimation; Nonlinear minimization; Numerical curve fitting; Kinetic simulation; Biochemical reactions
UFZ wide themes RU3;
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.
Persistent UFZ Identifier
Gharasoo, M., Thullner, M., Elsner, M. (2017):
Introduction of a new platform for parameter estimation of kinetically complex environmental systems
Environ. Modell. Softw. 98 , 12 - 20