On the computer simulations of carbon nanoparticles porosity: statistical mechanics model for CO2 and N2 adsorption isotherms

Abstract

A new approach model was developed for the pore size characterization of carbon porous materials, using adsorption gases. The experimental adsorption isotherms of CO2 and N2 onto carbon nanoparticles were used to test the validity of such model. The Trimodal-Gauss-Monolayer model has been found to adjust well the experimental data of CO2 sorption at 273 K and has allowed detect the ultra-micropores till 0.7 nm. For the mesopores and macropores, it has been concluded that the N2 sorption isotherms at 77 K are suitable to characterize this kind of porosity. These isotherms have been well fitted with the Gauss-Monolayer/Gauss-Finite Multilayer model derived from the same approach. Thereby, the novel method can be used as a generalized technique for the simulation of type IVa isotherms. Indeed, this novel method agreed with other methods, NLDFT, QSDFT, and VBS available for pore size distribution.