Characterization of microporous materials based in molecular simulation.
Isotherms, SO2, activated carbon, N2, γ-alumina, Monte Carlo.
Molecular simulation is a powerful tool to predict adsorption and to characterize porous materials. Grand Canonical Monte Carlo was applied to calculate adsorption isotherms of N2 at 77 K in γ-alumina slit-pore and SO2 at room temperature in homo and heterogeneous carbons. Validated forcefield parameters were employed. Kernels were built using different pore sizes. γ-alumina and activated carbons C141, F400 and WV1050 were characterized. For comparison, adsorption isotherms of N2 at 77 K and CO2 a 273 K were also used to calculate pore size distributions (PSD) of activated carbons. γ-alumina slit-pore presented a superior performance in experimental isotherm representation when compared to models based on cylindrical pores and on DFT. SO2 kernel in heterogeneous pores was able to fit experimental and predict adsorptions isotherms.