Modelagem molecular aplicada à caracterização de materiais carbonosos via isoterma de adsorção

Abstract

The adsorption in nanoporous materials is presented as a safe, practical and economic alternative for separation, storage and transportation of gases. Due to the low cost and high adsorptive capacity, carbonaceous materials are widely used for this purpose. The quality of these materials varies with its surface properties, which justifies the need for an efficient methodology to determination of these properties. Molecular modeling techniques can be applied to perform the characterization of samples through their adsorption isotherm, replacing the use of phenomenological models. In this study we had verified whether a collection of simulated isotherms can reproduce experimental isotherm data and thus help to characterize activated carbon material. A commercial sample of activated carbon was characterized with precision through the use of N2 and CO2 kernels, allowing the determination of accurate information about the textural characteristics of activated carbon sample.