Abstract:Predicting adsorption on nanoporous carbonaceous materials is important for developing various adsorption and membrane separations, as well as for oil and gas recovery from shale reservoirs. Here, we explore the capabilities of 3D molecular models of disordered carbon structures to reproduce the morphological and adsorption features of practical adsorbents. Using grand canonical Monte Carlo simulations, we construct a series of adsorption isotherms of simple fluids (N2, Ar, CO2, and SO2) and a series of alkane… Show more
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