This repository contains a numerical framework for computing the solubility of CO₂–CH₄ gas mixtures in pure water and brine. The methodology couples the CoolProp library (Bell et al., 2014) for the evaluation of thermophysical properties with Reaktoro (Leal, 2015) for chemical equilibrium calculations. Details can be found in XXXXXX[link_to_published_work].
Gas solubility is determined by specifying the operational conditions listed below:
- Temperature, T [°C]
- Pressure, P [bar]
- NaCl concentration, n_NaCl [mol/kg H₂O]
- CO₂ molar fraction, y_CO2 [–]
- CH₄ molar fraction, y_CH4 [–]
The framework supports both pure-gas systems and binary gas mixtures, with automatic selection of the most appropriate thermodynamic models and property correlations.
Main execution script. This file is where the user defines the desired operational conditions (temperature, pressure, salinity, and gas composition) and initiates the solubility calculations.
Module responsible for computing the solubility of CO₂–CH₄ gas mixtures. This model integrates CoolProp and Reaktoro to ensure consistent treatment of thermophysical properties and chemical equilibrium under mixed-gas conditions.
Module dedicated to solubility calculations for pure-gas systems (CO₂ or CH₄). The most appropriate libraries and thermodynamic formulations are selected for single-component gas phases.
Leal, A.M.M. (2015). Reaktoro: An open-source unified framework for modeling chemically reactive systems. https://reaktoro.org
Bell, I. H., Wronski, J., Quoilin, S., & Lemort, V. (2014). Pure and Pseudo-pure Fluid Thermophysical Property Evaluation and the Open-Source Thermophysical Property Library CoolProp. Industrial & Engineering Chemistry Research, 53(6), 2498–2508. https://doi.org/10.1021/ie4033999