Calibration of complex subsurface reaction models using a surrogate-model approach

Automatic calibration of complex subsurface reaction models involves numerous difficulties, including the existence of multiple plausible models, parameter non-uniqueness, and excessive computational burden. To overcome these difficulties, this study investigated a novel procedure for performing simultaneous calibration of multiple models (SCMM). By combining a hybrid global-plus-polishing search heuristic with a biased-but-random adaptive model evaluation step, the new SCMM method calibrates multiple models via efficient exploration of the multi-model calibration space. Central algorithm components are an adaptive assignment of model preference weights, mapping functions relating the uncertain parameters of the alternative models, and a shuffling step that efficiently exploits pseudo-optimal configurations of the alternative models. The SCMM approach was applied to two nitrate contamination problems involving batch reactions and one-dimensional reactive transport. For the chosen problems, the new method produced improved model fits (i.e. up to 35% reduction in objective function) at significantly reduced computational expense (i.e. 40-90% reduction in model evaluations), relative to previously established benchmarks. Although the method was effective for the test cases, SCMM relies on a relatively ad-hoc approach to assigning intermediate preference weights and parameter mapping functions. Despite these limitations, the results of the numerical experiments are empirically promising and the reasoning and structure of the approach provide a strong foundation for further development.