Toward Estimating CO2 Solubility in Pure Water and Brine Using Cascade Forward Neural Network and Generalized Regression Neural Network: Application to CO2 Dissolution Trapping in Saline Aquifers

Predicting carbon dioxide (CO2) solubility in water and brine is crucial for understanding carbon capture and storage (CCS) processes. Accurate solubility predictions inform the feasibility and effectiveness of CO2 dissolution trapping, a key mechanism in carbon sequestration in saline aquifers. In this work, a comprehensive data set comprising 1278 experimental solubility data points for CO2-brine systems was assembled, encompassing diverse operating conditions. These data encompassed brines containing six different salts: NaCl, KCl, NaHCO3, CaCl2, MgCl2, and Na2SO4. Also, this databank encompassed temperature spanning from 273.15 to 453.15 K and a pressure range spanning 0.06-100 MPa. To model this solubility databank, cascade forward neural network (CFNN) and generalized regression neural network (GRNN) were employed. Furthermore, three optimization algorithms, namely, Bayesian Regularization (BR), Broyden-Fletcher-Goldfarb-Shanno (BFGS) quasi-Newton, and Levenberg-Marquardt (LM), were applied to enhance the performance of the CFNN models. The CFNN-LM model showcased average absolute percent relative error (AAPRE) values of 5.37% for the overall data set, 5.26% for the training subset, and 5.85% for the testing subset. Overall, the CFNN-LM model stands out as the most accurate among the models crafted in this study, boasting the highest overall R2 value of 0.9949 among the other models. Based on sensitivity analysis, pressure exerts the most significant influence and stands as the sole parameter with a positive impact on CO2 solubility in brine. Conversely, temperature and the concentration of all six salts considered in the model exhibited a negative impact. All salts exert a negative impact on CO2 solubility due to their salting-out effect, with varying degrees of influence. The salting-out effects of the salts can be ranked as follows: from the most pronounced to the least: MgCl2 > CaCl2 > NaCl > KCl > NaHCO3 > Na2SO4. By employing the leverage approach, only a few instances of potential suspected and out-of-leverage data were found. The relatively low count of identified potential suspected and out-of-leverage data, given the expansive solubility database, underscores the reliability and accuracy of both the data set and the CFNN-LM model's performance in this survey.