Abstract
In this article, a nanoporous carbon model based on units of polyaromatic molecules with different number of rings is described. The adsorption isotherms of pure CO2, CH4 and equimolar mixtures, and isosteric heat calculations on these models substrates were obtained by Monte Carlo simulations. The results were analyzed in the framework of dual process Langmuir model (DPL) and on the basis of ideal adsorption solution theory. We found that both methods predict the adsorption isotherms of mixtures based on pure components data with reasonable accuracy. It has been demonstrated that the isosteric heat and selectivity of a mixture are intimately related. The DPL model does not predict the correct numerical value of selectivities; however, it predicts the correct behaviour. This is very useful as a fast method to indicate the adsorption behaviour of mixtures.
Highlights
In the last four decades there had been an increasing interest to develop new separation and purification techniques including adsorption using various adsorbents
Because the model of the surface plays an important role for the gas adsorption even for very simple adsorbates such as graphite (Albesa et al 2008), in this work we describe a nanoporous carbon model that consists of units of polyaromatic molecules with different number of rings in order to get different basic structural unit (BSU)
A molecular model of activated carbon based on clusters of polyaromatic molecules consisting of 24, 54, 96 and 150 carbon atoms and two densities is presented
Summary
In the last four decades there had been an increasing interest to develop new separation and purification techniques including adsorption using various adsorbents. One of the principal uses of adsorption is the separation of impurities in contaminated gases (Sircar 2006). Constructing new adsorption models had attracted great deal of attention (Ayappa 1998), and these models were developed for either homogeneous adsorbents (Lee and O’Connell 1974) or completely heterogeneous adsorbents (Azizian and Bashiri 2009). These studies are about monolayer adsorption and about the few existing models of multi-layer mixture adsorption (Kruk et al 1995; Grabowski et al 2000; Woywod and Schoen 2003).
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