Abstract Global warming, driven by human-induced disruptions to the natural carbon dioxide (CO2) cycle, is a pressing concern. To mitigate this, carbon capture and storage has emerged as a key strategy that enables the continued use of fossil fuels while transitioning to cleaner energy sources. Deep saline aquifers are of particular interest due to their substantial CO2 storage potential, often located near fossil fuel reservoirs. In this study, a deep saline aquifer model with a saline water production well was constructed to develop the optimization workflow. Due to the time-consuming nature of each realization of the numerical simulation, we introduce a surrogate aquifer model derived from extracted data. The novelty of our work lies in the pioneering of simultaneous optimization using machine learning within an integrated framework. Unlike previous studies, which typically focused on single-parameter optimization, our research addresses this gap by performing multi-objective optimization for CO2 storage and breakthrough time in deep saline aquifers using a data-driven model. Our methodology encompasses preprocessing and feature selection, identifying eight pivotal parameters. Evaluation metrics include root mean square error (RMSE), mean absolute percentage error (MAPE) and R2. In predicting CO2 storage values, RMSE, MAPE and R2 in test data were 2.07%, 1.52% and 0.99, respectively, while in blind data, they were 2.5%, 2.05% and 0.99. For the CO2 breakthrough time, RMSE, MAPE and R2 in the test data were 2.1%, 1.77% and 0.93, while in the blind data they were 2.8%, 2.23% and 0.92, respectively. In addressing the substantial computational demands and time-consuming nature of coupling a numerical simulator with an optimization algorithm, we have adopted a strategy in which the trained artificial neural network is seamlessly integrated with a multi-objective genetic algorithm. Within this framework, we conducted 5000 comprehensive experiments to rigorously validate the development of the Pareto front, highlighting the depth of our computational approach. The findings of the study promise insights into the interplay between CO2 breakthrough time and storage in aquifer-based carbon capture and storage processes within an integrated framework based on data-driven coupled multi-objective optimization.
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