Simultaneous Prediction of Equilibrium, Interfacial, and Transport Properties of CO2-Brine Systems Using Molecular Dynamics Simulation: Applications to CO2 Storage

YH Dehaghani and M Assareh and F Feyzi, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61, 15390-15406 (2022).

DOI: 10.1021/acs.iecr.2c02249

This study aims to provide accurate simultaneous predictions of crucial properties affecting CO2 storage in saline aquifers with deep microstructural insights using comprehensive molecular dynamics (MD) simulations under actual operating conditions ranges. We investigated the effects of pressure, temperature, and salinity on mutual solubility, interfacial tension (IFT), density, and viscosity of a CO2-brine system over the temperature range of 323.15-393.15 K, pressures up to 30 MPa, and salinity range of 0.98-2.97 mol/kg. Brine was resembled by employing different brine systems like actual reservoirs, including mixed electrolyte solutions containing monovalent and divalent ions. MD model configurations and force fields were validated by experimental data of a CO2-water/NaCl aqueous solution. The maximum average absolute deviations for the solubility, density, and IFT were 5.50, 6.95, and 7.136%, respectively. The simulation results indicated that mutual solubilities of CO2 and water in the CO2-NaCl + KCl solution system are higher than those of CO2-NaCl + CaCl2, while for IFT, the opposite trend is observed. Unlike pressure, salt concentration variations result in considerable density and viscosity changes for all systems. The maximum density and viscosity values are obtained for the brine-containing divalent cations. This study gives insight into the storage process and relates the microstructure effects to solubility, IFT, and viscosity of CO2-brine systems using a single MD model.

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