Bonn 2025 – wissenschaftliches Programm
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A: Fachverband Atomphysik
A 20: Poster – Atomic Clusters
A 20.2: Poster
Mittwoch, 12. März 2025, 17:00–19:00, Tent
Design and Analysis of Metal-Organic Frameworks for Enhanced Water Purification — •Abdul Rahman Junior Mohammed1 and Henry Martin1,2 — 1Department of Physics, Kwame Nkrumah University of Science and Technology — 2Center of scientific and Technical Computing, National Institute for Mathematical Sciences Kumasi Ghana
This work is dedicated to the computational design and analysis of Metal-Organic Frameworks with the purpose of improving water purification processes. Increased concern about water quality, considering a wide range of contaminants, calls for urgent action toward efficient and sustainable methods of purification. Advanced computational capabilities involved in this study include molecular dynamics, density functional theory, and machine learning techniques employed to optimize structural properties and performance of selected MOFs. The synthesis and characterization of new MOFs, such as UiO-66-NH2, possessing very good adsorption properties for pollutants of various origins, including heavy metals, dyes, and VOCs, are among the focuses of this work. We investigate how the variation of temperature, pressure, and interaction solvent through the simulation of different conditions of synthesis can impact stability and effectiveness. It follows that the tailored design of MOFs significantly improves their adsorptive efficiency and stability in an aqueous environment. Moreover, the embedding of ML techniques will allow the predictive modeling of MOF performances to enable them to identify crucial features of MOF structures responsible for enhancement in the purification capability.
Keywords: Metal-Organic Frameworks (MOFs); Computational Design; Adsorption; Water Purification; Machine Learning