Fuel, Vol.77, No.6, 557-562, 1998
Computer simulations of adsorption processes in carbonaceous adsorbents
The increasing availability of powerful computers has resulted in a rapid increase in computer simulations of adsorption processes in carbonaceous adsorbents. These simulations, which are based on assumed intermolecular potential functions applied to an adsorbate in a model carbon pore, provide insights into adsorption in carbon micropores that are not available from other methods. In this paper a model carbon pore is described that takes account of the disordered microstructure of carbonaceous adsorbents. The capabilities of the computer simulations are illustrated using two examples: the determination of pore size distributions and the estimation of methane storage capacity in carbonaceous adsorbents.
Keywords:PORE-SIZE DISTRIBUTION;DENSITY-FUNCTIONAL THEORY;MICROPOROUSCARBONS;ACTIVATED CARBON;NITROGEN;ETHANE