SEPARATING NOBLE GASES SUCH AS KRYPTON AND XENON FROM NUCLEAR POWER PLANTS OFF-GAS USING DD3R ZEOLITIC MEMBRANES: A COMPUTATIONAL MOLECULAR DYNAMICS STUDY BASHMMAKH, BANDAR JAMAL S. Chemical engineering Computational chemistry gas diffusion gas separation LAMMPS molecular dynamics porous materials zeolite membranes Noble gas fission products generated within nuclear power reactors, such as Kr and Xe, are currently discharged into the atmosphere. This practice has a major economic drawback because of the high value associated with some of these gases. Zeolites, nanoporous materials suitable for gas separation processes, have become of major interest due to the potentially high selectivity for such separations. We have used nonequilibrium molecular dynamics to investigate the separation performance of DD3R framework zeolitic membranes (using LAMMPS software package) for such separations. Our studies have shown that the DD3R membrane shows promise for high selectivity ratios of Kr over Xe. The effects of pressure, temperature and pure vs. mixture gas feed conditions are studied in this work to understand at the molecular level the mechanisms of these (Kr/Xe) separations. MD runs show an agreement with most experimental trends in the permeation of Kr/Xe pure and mixed gases using DD3R zeolite with high separation factor, despite the absence of Xe complete permeation through the membrane because of MD timescale limitation, signaling much slower diffusion in comparison to Kr which is a desired trend in looking for high separation factors. Murad, Sohail 2021 Thesis application/pdf islandora:1024815 http://hdl.handle.net/10560/islandora:1024815 Illinois Institute of Technology ChBE / Chemical and Biological Engineering en In Copyright http://rightsstatements.org/page/InC/1.0/ Restricted Access