Adsorption energies for a nanoporous carbon from gas–solid chromatography and molecular mechanics

Gas–solid chromatography was used to obtain second gas–solid virial coefficients, B 2 s , in the temperature range 342–613 K for methane, ethane, propane, butane, 2-methylpropane, chloromethane, chlorodifluoromethane, dichloromethane, and dichlorodifluoromethane. The adsorbent used was Carbosieve S-III (Supelco), a carbon powder with fairly uniform, predominately 0.55 nm slit width pores and a N 2 BET surface area of 995 m 2/g. The temperature dependence of B 2 s was used to determine experimental values of the gas–solid interaction energy, E ∗ , for each of these molecular adsorbates. MM2 and MM3 molecular mechanics calculations were used to determine the gas–solid interaction energy, E cal ∗ , for each of the molecules on various flat and nanoporous model surfaces. The flat model consisted of three parallel graphene layers with each graphene layer containing 127 interconnected benzene rings. The nanoporous model consisted of two sets of three parallel graphene layers adjacent to one another but separated to represent the pore diameter. A variety of calculated adsorption energies, E cal ∗ , were compared and correlated to the experimental E ∗ values. It was determined that simple molecular mechanics could be used to calculate an attraction energy parameter between an adsorbed molecule and the carbon surface. The best correlation between the E cal ∗ and E ∗ values was provided by a 0.50 nm nanoporous model using MM2 parameters.