Adsorption of Fluid Mixtures in Micropores: Simulation and Experiment

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Adsorption is under development worldwide as a chemical- engineering unit operation for the separation and purification of gaseous and liquid mixtures. In addition to separation of air into its components and removal of pollutants from air and water streams, adsorption is being considered for a host of new applications, including separation of proteins from bioreactor product streams, recovery of carbon dioxide from combustion of fossil fuels, recovery of uranium from sea water, methane storage, and ultrapurification of water and raw materials for the electronics industry. Current research using molecular simulation by grand canonical Monte Carlo and molecular dynamics is providing new insights into the physics of adsorption. Results from these fundamental investigations provide a solid foundation for the development of new theories to replace the classical thermodynamic methods. The objective of this research is to bridge the gap between adsorption theory and practice by developing a molecular theory capable of predicting preferential adsorption from fluid mixtures. Adsorption isotherms of single gases and their binary mixtures, and isosteric heats of adsorption of single gases, will be measured. Experimental data collected for four binary systems will serve to test theories for predicting mixed-gas adsorption equilibria from single component isotherms and heats of adsorption.