Simulation study on the effect of pore structure and surface curvature of activated carbon on the adsorption and separation performance of CO2/N2

In this paper, the grand canonical Monte Carlo (GCMC) method was used to explore effects of four pore structures (disordered pore, wedge carbon nanotube, and slit structures) surface curvature activated on adsorption separation CO2/N2. On whole, nanotubes have greatest selectivity for CO2, followed by disordered pores, pores. The effect structure interaction energy gas molecules is similar that selectivity, in which fluid–solid potential between adsorbates adsorbents plays an important role. Due different affinity adsorbate carbon, CO2 with high more sensitive change size. Therefore, under pressure, density greater than pore. However, N2 poor limited area, resulting it always higher Although existence non-six membered corannulene rings can’t cause increase specific caused can strong energetically sites. Hence, a positive role density, energy, selectivity. discovery CO2/N2 at molecular level expected provide valuable insights.