Using Machine Learning to Develop a Surrogate Model for Simulating Multispecies Contaminant Transport in Groundwater

Abstract

Traditional numerical models have been widely employed to simulate the transport of multispecies reactive contaminants in groundwater systems; however, their high computational cost limits their applicability in real-time or large-scale scenarios. Recent advances in artificial intelligence (AI) offer promising alternatives, particularly data-driven machine learning techniques, for accelerating such simulations. This study presents the development of a surrogate model based on artificial neural networks (ANNs) to simulate the transport and decay of interacting multispecies contaminants in groundwater. High-fidelity training datasets are generated through finite difference-based reactive transport simulations across a wide range of environmental and geochemical conditions. The ANN model is trained to learn the complex nonlinear relationships governing the multispecies transport and transformation processes. Model validation reveals that the ANN surrogate accurately reproduces the spatial–temporal concentration profiles of both original and degradation species, capturing key dynamic behaviors with high precision. Notably, the ANN model achieves up to a 100-fold reduction in computational time compared to traditional analytical or semi-analytical solutions. These results highlight the ANN’s potential as an efficient and accurate surrogate modeling tool for groundwater contamination assessment, offering a valuable advancement for decision-making in environmental risk analysis and remediation planning.