| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
2024 Technical Division Student Poster Contest
|
| Presentation Title |
SPU-10: Entrapment of Volatile Organic Compounds in UiO-66 Metal-organic-framework: An Ab Initio Molecular Dynamics Study |
| Author(s) |
Brianne K. Boyd, Deep Choudhuri, Scott Bobbitt |
| On-Site Speaker (Planned) |
Brianne K. Boyd |
| Abstract Scope |
Volatile organic compounds (VOC) are produced by various pathogens and metabolic pathways. They have the potential to be used as a diagnostic tool if they are captured, such as from exhaled breath or other fluids, where they can be trapped within the pores of hybrid organic-inorganic Metal-Organic-Frameworks (MOFs). Here, we have examined the entrapment mechanism of 2-butanone VOC within the octahedral pores of Zr-based UiO-66 MOF by employing Ab initio Molecular Dynamics. Utilizing NPT ensemble simulations, the VOC/UiO-66 interaction energies were computed, which allowed us to characterize local bonding at both 300K and 500K. We probed this interaction for different loadings of 2-butanone with and without water molecules by placing them within pristine and defective UiO-66 frameworks. Our results indicate that 2-butanone molecules interacted favorably with UiO-66 in the absence of moisture, which was aided by the diffusion of the VOC throughout the interstitial sites of the MOF structure. |
| Proceedings Inclusion? |
Undecided |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Polymers |