Chinese Journal of Chemical Engineering, Vol.9, No.1, 34-38, 2001
Molecular simulation of carbon dioxide adsorbed in a slit carbon pore
Both the grand canonical Monte Carlo and molecular dynamics simulation methods are used to investigate the adsorption and diffusion of carbon dioxide confined in a 1.86 nm slit carbon pore at 4 temperatures from subcritical (120 K) to supercritical (313 K) conditions. Layering transition, capillary condensation and adsorption hysteresis are found at 120 K. The microstructure of carbon dioxide fluid in the slit carbon pore is analyzed. The diffusion coefficients of carbon dioxide parallel to the slit wall are significantly larger than those normal to the slit wall.
Keywords:carbon dioxide;molecular simulation;grand canonical Monte Carlo;molecular dynamics;adsorption;diffusion;slit pore