Modelling the solubility of gases in aqueous solutions with a focus on geothermal applications– assessment and benchmarking of two free software packages

The interactions between aqueous solutions, gases, and minerals dictate the extent of issues such as scaling, degassing, and corrosion, which have a major impact on the performance of a vast number of industrial applications (e.g., geothermal plants, oil and gas production facilities, natural gas storage in saline aquifers, flue gas scrubbing, carbon sequestration, etc.). Among the different software programs available for aqueous chemistry calculations, Phreeqc and Reaktoro were tested and validated against a wide dataset of gas solubility measurements. For the datasets considered, the two programs essentially led to the same outcome with only a few discrepancies observed. Yet, the agreement between the models and experimental data was greatly affected by the selected database. The models implemented in Phreeqc and Reaktoro were also compared with the experimental bubble point pressure of fluids sampled at several geothermal wells. The satisfactory performance of both Phreeqc and Reaktoro for describing different chemical systems at a wide range of pressures and temperatures showcases their versatility and practicality for assisting in the design and optimization of various processes relevant to the energy transition (e.g., geothermal exploitation, CO₂/H₂ transport and storage).