Assessment of CO2-Oil swelling behavior using molecular dynamics simulation: CO2 utilization and storage implication

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CO2 injection into petroleum reservoirs is an effective enhanced oil recovery (EOR) method that can increase the recovery of oil while reducing CO2 emissions into the atmosphere. To ensure successful implementation of CO2 EOR, a detailed understanding of reservoir fluid properties and the phase behavior of CO2-oil mixtures at different scales is required. The extent to which CO2 injection improves the oil recovery factor is heavily dependent on the swelling behavior of CO2-oil mixtures, which can be quantified by swelling factors. In this study, we model a CO2-oil swelling test using molecular dynamics (MD) simulations to calculate the swelling factors over a pressure range of 24.8 to 68 bar at a temperature of 303.15 K for an actual crude oil sample. The multicomponent molecular model of the oil is built using 1000 molecules of six hydrocarbons, based on the compositional analysis of the oil sample. CO2 molecules are then added to the system at several pressure steps, based on experimental CO2 solubility data, and the resulting swelling factors are compared to their corresponding experimental values. The results of this study demonstrate that the MD simulation model can be successfully used to investigate CO2-oil swelling behavior and accurately predict the swelling factors with a minor mean percentage error of 6%. Additionally, analysis of potential energy variations due to interactions between different molecules in the system under increasing pressures and CO2 mole fractions indicates that the swelling process is primarily controlled by changes in intermolecular forces between CO2-oil and oil-oil molecular pairs, while the effect of CO2-CO2 molecular potentials on oil swelling is minimal. This work highlights the ability of the MD simulation technique to model the complex phase behavior of CO2-oil mixtures and provides unique insights into the molecular-scale mechanisms of CO2 dissolution in oil and the resulting swelling phenomenon.