Title:
Understanding Complex Mass Transfer In Chemical Separations By Computational Modeling
Understanding Complex Mass Transfer In Chemical Separations By Computational Modeling
Author(s)
Cai, Xuqing
Advisor(s)
Sholl, David S.
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Abstract
This dissertation explores crucial aspects of adsorption equilibrium and diffusivity in porous materials like silica, zeolites, and MOFs. The goal is to enhance comprehensive understanding of adsorption process through computational simulations, considering defects, and providing insights applicable to chemical separations. Beginning with the BISON-20 dataset, the study emphasizes the importance of precise binary gas mixture data. Then, it investigates defects in UTSA-280 and Zn(tbip), revealing DFT simulations fall short for UTSA-280 without considering defects. Energy barriers for molecular diffusion through defects align with experimental data. The dissertation also introduces defect engineering in Zn(tbip). The final segment addresses challenges in implementing adsorption-based DAC technology for global decarbonization. The framework developed evaluates meteorological variables on DAC efficiency, highlighting the need to adapt to real-world conditions. Overall, this research offers valuable insights into adsorption and diffusion processes, with practical applications in chemical separations and DAC technology.
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Date Issued
2023-12-08
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Text
Resource Subtype
Dissertation