TY - DATA T1 - Development and Sensitivity Analysis of a Fully Kinetic Model of Sequential Reductive Dechlorination in Groundwater PY - 2011/10/01 AU - Flavio Malaguerra AU - Julie C. Chambon AU - Poul L. Bjerg AU - Charlotte Scheutz AU - Philip J. Binning UR - https://acs.figshare.com/articles/dataset/Development_and_Sensitivity_Analysis_of_a_Fully_Kinetic_Model_of_Sequential_Reductive_Dechlorination_in_Groundwater/2609395 DO - 10.1021/es201270z.s002 L4 - https://ndownloader.figshare.com/files/4259065 KW - sulfate concentration KW - kinetic KW - model description KW - biogeochemical model KW - Results show KW - iron reduction KW - laboratory batch experiments KW - sulfate reduction KW - SERD KW - TCE KW - chlorinated solvents KW - H 2 concentrations KW - sensitivity analysis KW - sequential reductive dechlorination KW - Shuffled Complex Evolution Metropolis algorithm KW - geochemical code PHREEQC KW - Sequential Reductive Dechlorination KW - Global sensitivity analysis KW - Sobol sensitivity indices KW - Kinetic Model KW - model parameters KW - Morris method KW - Sensitivity Analysis KW - system behaviors N2 - 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 (H2) 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 H2 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. ER -