Testing isotherm models and recovering empirical relationships for adsorption in microporous carbons using virtual carbon models and grand canonical Monte Carlo simulations

摘要: Using the plausible model of activated carbon proposed by Harris and co-workers grand canonical Monte Carlo simulations, we study applicability standard methods for describing adsorption data on microporous carbons widely used in science. Two structures are studied, one with a small distribution micropores range up to 1 nm, other covering wide porosity. For both structures, isotherms noble gases (from Ne Xe), tetrachloride benzene simulated. The obtained considered terms Dubinin-Radushkevich plots. Moreover, temperature invariance characteristic curve is also studied. We show that using simulated some empirical relationships from experiment can be successfully recovered. Next test Dubinin's related models including Dubinin-Izotova, Dubinin-Radushkevich-Stoeckli, Jaroniec-Choma equations. results demonstrate limits applications studied field porosity characterization.