Removal of Trace Pollutants by Adsorption: Density Functional Theory and Monte Carlo Simulation
We report calculations, based on density functional theory and molecular simulations, for a simple model of the selective adsorption in carbon pores for three trace contaminants, modeled as CCl4, CF4 and SO2, from nitrogen streams at 300K. The influence of gas pressure, pore width and concentration is studied. In each case there is an optimal pore width and pressure for which the selectivity is greatly enhanced. The pore size distribution of real sorbents is found to significantly degrade the selectivity. The density functional theory is in very good agreement with the simulation results for these infinitely dilute mixtures.
KeywordsDensity Functional Theory Pore Size Distribution Selective Adsorption Helmholtz Free Energy Pore Width
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