Molecular Dynamics Simulation Study of the Diffusion of Carbon Dioxide in Heptane: Application in Natural Gas Cleaning

Using solvents to remove carbon dioxide is an effective way to purify natural gas. Diffusion of solute in solvent is key to natural gas purification. In this study, molecular dynamics (MD) simulations of the diffusion of carbon dioxide in heptane at different temperatures and pressures were performed to simulate the conditions of industrial purification process. The diffusion coefficients were measured in two different configurations; pure solvent and binary solute-solvent systems. The diffusion coefficients of the binary system were observed to be in the order of 10-9 m2/s. An increased temperature was observed to increase the diffusion coefficient of the carbon dioxide in heptane while an increase in pressure reduced the value of the diffusion coefficient. The diffusion coefficient was also observed to follow an Arrhenius-type relationship with respect to temperature. The activation energy of the system increased from 9.228 kJ/mol to 11.139 kJ/mol with pressure increase. A linear relationship was detected between the diffusion coefficient and the viscosity of the system and an increased viscosity of the system results in a decreased diffusion coefficient. The results of the research showed that carbon dioxide behavior in heptane offers the theoretical backing for the development of a new natural gas desulphurization solvent.