Molecular Dynamics Study of Carbon Dioxide Storage in Carbon-Based Organic Nanopores

Abstract

Abstract With large scale production of gas from shale resources, large volumes of pore space have been vacated. Therefore, there is a large capacity for storage of carbon dioxide in these resources. Furthermore, due to the higher affinity of the organic matter to carbon dioxide compared to methane, injection of carbon dioxide can replace the adsorbed methane and therefore, enhances the recovery of natural gas. The objective for this work is to investigate the sorption (adsorption of carbon dioxide and desorption of methane) in carbon-based organic channels using Molecular Dynamics (MD) simulations. In this study, adsorption isotherms of methane and carbon dioxide are compared by performing grand canonical Monte Carlo (GCMC) simulations in identical setups of carbon channels. Excess and absolute adsorption isotherms of these gases are plotted and compared. Furthermore, the surface selectivity of carbon dioxide over methane is computed to determine the competitive adsorption of these two gases. To simulate the displacement process, MD simulations of displacement of methane molecules with carbon dioxide molecules in presence and absence of pressure gradients are performed. The results are compared for different values of gas pressures and pressure gradients. According to the results, adsorption capability of carbon dioxide is found to be higher than that of methane under the same pressure and temperature. The selectivity values of carbon dioxide over methane is found to be higher than the ones for pressure range of 100 to 200 atm, which shows that carbon dioxide molecules have higher affinity to the surface compared with methane. It is also found that carbon dioxide molecules replace adsorbed methane molecules due to their higher affinity to the surface. Concentration of methane sharply decreases as carbon dioxide molecules are introduced in the channel. The results show that the amount of carbon dioxide storage and methane production rate increases as injection pressure increases. The results in this study can impact on the research and development of new tools for both candidate selection (selection of the sites for carbon dioxide storage) and development of predictive models for estimating of the amount of carbon dioxide intake.