Modeling of Zeolite Nanotubes
Date of Award
12-12-2024
Degree Name
M.S. in Chemical Engineering
Department
Department of Chemical and Materials Engineering
Advisor/Chair
Kevin Hinkle
Abstract
This study uses molecular simulation to understand the adsorption and transport properties of novel single-walled zeolitic nanotubes (SWZNTs) in a variety of molecular environments and to provide a fundamental understanding of the behavior of these new materials in various separation applications within both gaseous and liquid environments. Such an understanding will aid in the development of new implementations of this material and lead to improved separation techniques for various molecular species. Classical molecular dynamics simulations treat the movement of atoms/ molecules with Newton's equation of motion and are often used to study the physical transport/ adsorption behavior of various nanoporous materials. We have applied these techniques to the study of ZNTs and the behavior of liquid and gaseous adsorbates. In this study, a range of Si/Al ratios was examined to determine their effects on the adsorption capacities and selectivities for various gases and liquids, including carbon dioxide, acetylene, CO2 /C2H2 mixtures, and solvated NaCl. Transport properties were analyzed to assess diffusion rates under different conditions. The study reveals that with an increase of the Si/Al ratio of the ZNTs, the ability of the material to interact with the polar molecules decreases, and the hydrophobicity increases, which makes these ZNTs suitable for the separation of non-polar gas and water-resistant applications. On the other hand, a lower Si/Al ratio increases the surface acidity and favors the adsorption of polar molecules, which could be beneficial for processes requiring strong adsorbent-adsorbate interactions. These outcomes offer promising guidance for the development of zeolitic nanotubes with tailored structures to meet specific applications in gas separation, catalysis, and environment protection. Based on the structural and chemical characteristics, zeolitic nanotubes have been recognized as the suitable materials for the purposes of adsorption and molecular sieving.
Keywords
Zeolites, Nanotubes, Single-Walled Zeolitic Nanotubes, Separations, Liquid Separations, Gaseous Separations, Diffusion, Residence Time, Molecular Dynamicsch
Rights Statement
Copyright © 2024, author.
Recommended Citation
Rizwan, Muhammad, "Modeling of Zeolite Nanotubes" (2024). Graduate Theses and Dissertations. 7484.
https://ecommons.udayton.edu/graduate_theses/7484
