ERI: Evaluating Single-Walled Zeolitic Nanotubes for Separation Applications: Adsorption and Transport via Molecular Simulations

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Chemical separations are critical industrial processes used in applications such as removing carbon dioxide from gas streams and purifying drinking water. Many current separation approaches require massive amounts of energy and still suffer from efficiency and yield issues. Membranes consisting of a crystalline material called zeolites have successfully overcome some of these limitations. Zeolites have regular, nanoscale pores that act as molecular filters. The chemical synthesis technique determines the exact pore size, which can be tuned to specific molecular separation needs. While zeolites typically take the form of membranes, they have recently been created in a nanotube form, yielding a structure with a central channel enclosed by walls containing smaller pores. This research project will use molecular simulation techniques to model this novel zeolite nanotube structure in a range of different chemical environments, assessing its potential to enhance zeolite-based separation technologies. The simulation results will produce foundational knowledge to understand the capabilities of these multiscale structures and to enable the design of separation techniques that exploit their unique geometry. Research results will be incorporated into undergraduate thermodynamics courses and high school-student summer camps hosted at the University of Dayton. The project’s educational activities will also promote the importance of statistical data analysis among the next generation of chemical engineers. The primary objective of this research project is to comprehensively characterize the adsorption and transport behavior of the newly synthesized zeolite nanotubes (ZNTs) via molecular simulation. Zeolites are promising adsorbent materials for separating gaseous mixtures, various organic solutions, and use as desalination membranes. The research tasks are designed to evaluate the ability of ZNTs to replicate planar zeolite behaviors and how they perform in higher dimensional structures such as ZNT arrays and as additives to polymeric membranes. The ZNTs’ multiscale features are expected to allow for pressure-driven flow, while filtration occurs radially through the zeolitic walls. The project’s results will inform the design of potentially transformative separation technologies using these hierarchically-structured materials. The principal investigator is heavily involved in operating high school-level engineering summer camps hosted at the University of Dayton. This project’s results and computational methods will be incorporated into the summer camp curriculum to build interest in separation sciences and promote the importance of statistical data analysis in engineering. Similar instruction materials will also be used to develop a new undergraduate/graduate course on designing effective experiments using statistical techniques, thus, preparing students to approach real-world engineering problems.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.