Phase Equilibria of CO₂-Water and CO₂-Brine at High Temperatures: From Monte Carlo Simulations to the Equation of State

Autor(es)

Coelho, Felipe Mourao ; Franco, Luis Fernando Mercier ; Firoozabadi, Abbas

• Tipo de documento: Artigo Científico
• Fonte: Industrial & Engineering Chemistry Research; v. 64, n. 16, p. 14-pg., 2025-04-11.

Resumo

Accurate modeling of density and CO2 partitioning in the CO2-water and CO2-brine systems over a wide pressure and temperature range is of high interest in many subsurface processes. We parametrize a new set of CPA and eCPA equations of state accounting for the CO2-H2O cross-association. The CO2-water phase diagrams and the CO2 solubility in NaCl brine are reproduced up to 700 K and 6 m of salinity. The density of CO2 in aqueous mixtures is predicted accurately, including the effect of CO2 dissolution, which may increase or decrease the density depending on conditions. From Monte Carlo simulations, the SPCE-EPM2 force field with optimized unlike parameters reproduces the high-temperature phase diagram without polarization corrections. In this work, our knowledge of the thermodynamics of CO2 in aqueous mixtures is expanded by providing a model for geothermal and CO2 sequestration conditions. (AU)

• Processo FAPESP: 20/13300-6 - Simulações de dinâmica molecular para estudo de propriedades de equilíbrio de misturas de fluidos confinados
• Beneficiário: Felipe Mourão Coelho
• Modalidade de apoio: Bolsas no Brasil - Doutorado Direto
• Processo FAPESP: 18/02713-8 - Dinâmica molecular de fluidos confinados: propriedades de equilíbrio e de transporte
• Beneficiário: Luís Fernando Mercier Franco
• Modalidade de apoio: Auxílio à Pesquisa - Jovens Pesquisadores
• Processo FAPESP: 21/13068-9 - Termodifusão de CO2 em água: o impacto do gradiente geotérmico no sequestro de carbono em aquíferos salinos profundos via simulação molecular
• Beneficiário: Felipe Mourão Coelho
• Modalidade de apoio: Bolsas no Exterior - Estágio de Pesquisa - Doutorado Direto