| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials: Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Stimuli Responsive Multi-functional 2D and 3D Nanoporous Materials in Condensed Phases |
| Author(s) |
Mohammad R. Momeni |
| On-Site Speaker (Planned) |
Mohammad R. Momeni |
| Abstract Scope |
Large number of degrees of freedom and complex and often quantum-mechanical nature of reactions in condensed phases hinder atomistic-level characterization and understanding of structure-functionality relationships. Novel computational platforms should be created which benefit from the efficiency of classical molecular dynamics but at the same time retain the accuracy of quantum-mechanical calculations. Here, I will discuss our recent computational developments as implemented in our open-source software DL_POLY Quantum in the context of two families of nanoporous materials: 2D layered metal-organic frameworks (MOFs) and 3D zeolitic-imidazolate frameworks (ZIFs). I will show how theory can shed light on the responsive nature of 2D MOF architectures to external stimuli including temperature and humidity. For the ZIF family, I will discuss two cases of (i) atomistic molecular dynamics simulations applied to large realistic nanoparticles in aqueous solution and (ii) the effects of incorporating nuclear quantum effects into the simulations using Feynman’s path integral formalism. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Electronic Materials |