Advanced generalized machine learning models for predicting hydrogen–brine interfacial tension in underground hydrogen storage systems

The global transition to clean energy has highlighted hydrogen (H₂) as a sustainable fuel, with underground hydrogen storage (UHS) in geological formations emerging as a key solution. Accurately predicting fluid interactions, particularly interfacial tension (IFT), is critical for ensuring reservoir integrity and storage security in UHS. IFT is key in fluid behavior, influencing structural and residual trapping capacities. However, measuring IFT for H₂-brine systems is challenging due to H₂'s volatility and the complexity of reservoir conditions. This study applies machine learning (ML) techniques to predict IFT between H₂ and brine across various salt types, concentrations, and gas compositions. A dataset was used with variables such as temperature, pressure, brine salinity, and gas composition (H₂, CH₄, CO₂). Several ML models, including Random Forests (RF), Gradient Boosting Regressor (GBR), Extreme Gradient Boosting Regressor (XGBoost), Artificial Neural Networks (ANN), Decision Trees (DT), and Linear Regression (LR), were trained and evaluated. RF, GBR, and XGBoost achieved R² values over 0.99 in training, 0.97 in testing, and all exceeded 0.975 in validation. These top models achieved RMSE values below 1.3 mN/m and MAPE values under 1.5%, confirming their high predictive accuracy. Residual frequency analysis and APRE results further confirmed these ensemble models' low bias and high reliability, with error distributions centered near zero. DT performed slightly lower, with R² values of 0.93, while LR struggled to model the non-linear behavior of IFT. A novel salt equivalency metric was introduced, transforming multiple salt variables into a single parameter and improving model generalization while maintaining high prediction accuracy (R² = 0.98). Sensitivity analysis and SHAP (Shapley Additive Explanations) analysis revealed temperature as the dominant factor influencing IFT, followed by CO₂ concentration and pressure, while divalent salts (CaCl₂, MgCl₂) exhibited a stronger impact than monovalent salts (NaCl, KCl). This study optimizes hydrogen storage by offering a generalized, high-accuracy ML model that captures nonlinear fluid interactions in H₂-brine systems. Integrating real-world experimental data with ML-driven insights enhances reservoir simulation accuracy, improves hydrogen injection strategies, and supports the global transition toward sustainable energy storage solutions.