CO₂ Adsorption in Carbonate Reservoirs: A Review of Molecular Simulation Approaches

The increasing concentration of atmospheric carbon dioxide (CO₂) has driven global efforts toward effective carbon sequestration strategies. Carbonate reservoirs, known for their vast storage potential and extensive distribution, have emerged as a promising option for CO₂ sequestration and enhanced oil recovery (EOR). However, the complex mineralogical composition and heterogeneous pore structures of carbonate formations pose significant challenges. This study provides a systematic review of molecular simulation techniques, including molecular dynamics (MD), Monte Carlo (MC), to investigate CO₂ storage mechanisms in carbonate reservoirs. These simulations enable a detailed understanding of fluid–rock interactions, adsorption mechanisms, and the influence of reservoir heterogeneity on CO₂ sequestration efficiency. Key factors such as pressure, temperature, pore size, and the choice of force fields are analyzed for their impact on CO₂ adsorption behavior. The results reveal that elevated pressures, lower temperatures, and optimized pore structures enhance CO₂ storage capacity, while the reactivity of carbonate minerals with CO₂ and brine affects long-term reservoir stability. The review also identifies knowledge gaps in integrating molecular simulations with field-scale models. By synthesizing recent advancements, this study highlights the potential of molecular simulations to optimize CO₂ sequestration strategies and improve the effectiveness of EOR processes in carbonate reservoirs.

کلیدواژه ها:

Molecular Simulation ، Carbon Dioxide (CO₂) Adsorption ، Carbonate Reservoirs ، Gas Storage ، Enhanced Oil Recovery (EOR)