title: Development and sensitivity analysis of a fully kinetic model of sequential reductive dechlorination in groundwater.
abstract: A fully kinetic biogeochemical model of sequential reductive dechlorination (SERD) occurring in conjunction with lactate and propionate fermentation, iron reduction, sulfate reduction, and methanogenesis was developed. Production and consumption of molecular hydrogen (H(2)) by microorganisms have been modeled using modified Michaelis-Menten kinetics and has been implemented in the geochemical code PHREEQC. The model have been calibrated using a Shuffled Complex Evolution Metropolis algorithm to observations of chlorinated solvents, organic acids, and H(2) concentrations in laboratory batch experiments of complete trichloroethene (TCE) degradation in natural sediments. Global sensitivity analysis was performed using the Morris method and Sobol sensitivity indices to identify the most influential model parameters. Results show that the sulfate concentration and fermentation kinetics are the most important factors influencing SERD. The sensitivity analysis also suggests that it is not possible to simplify the model description if all system behaviors are to be well described.
authors.affiliation: Department of Environmental Engineering, Miljoevej, Building 113, Technical University of Denmark , 2800 Kgs Lyngby, Denmark.
authors.forename: Flavio
authors.initials: F
authors.lastname: Malaguerra
authors.forename: Julie C
authors.initials: JC
authors.lastname: Chambon
authors.forename: Poul L
authors.initials: PL
authors.lastname: Bjerg
authors.forename: Charlotte
authors.initials: C
authors.lastname: Scheutz
authors.forename: Philip J
authors.initials: PJ
authors.lastname: Binning
mesh_terms: D002138:Calibration; D002264:Carboxylic Acids / Q000032:analysis; D060587:Groundwater / Q000737:chemistry*; D054879:Halogenation; D006859:Hydrogen / Q000032:analysis; D007501:Iron / Q000032:analysis; D007700:Kinetics; D008697:Methane / Q000032:analysis; D008956:Models, Chemical; D010084:Oxidation-Reduction; D013431:Sulfates / Q000032:analysis
chemical_list: D002264:Carboxylic Acids; D013431:Sulfates; D006859:Hydrogen; D007501:Iron; D008697:Methane