Effect analysis of pore wall thickness, pore size, and functional group of activated carbon on adsorption behavior based on molecular simulation

Abstract

To effectively investigate the influence of activated carbon on the adsorption of volatile organic compounds (VOCs), physical and chemical factors of activated carbon including pore wall thickness, pore size, and functional groups were studied using grand canonical Monte Carlo (GCMC) simulation. In addition, benzene and acetone were taken as two representative components of VOCs. Simulation results was presented by the changes in characteristics of benzene and acetone. The results show that at the saturated vapor pressure (P₀), the adsorption density hardly varies with the mentioned factors of activated carbon. Differently, the saturated adsorption capacity increases considerably with the rise of pore size or the reduction of pore wall thickness, and the rise of pore size also leads to a dramatic increase in adsorption layer and a subsequent fall in ordering. However, when the pressure is less than 0.001P₀, the monomolecular interaction energy and the isosteric heat are strengthened greatly with the addition of carboxyl and amino groups, while the threshold pressure shows an opposite change to the monomolecular interaction energy. In the meantime, the decrease of pore size or the increase of pore wall thickness will result in the same results. Findings in this paper can provide valuable insights into the microscopic mechanisms of the adsorption between activated carbon and VOCs.

Keywords: Activated carbon; Functional group; Grand canonical Monte Carlo (GCMC); Pore size; Pore wall thickness; Volatile organic compounds (VOCs).