| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
2D Materials – Preparation, Properties, Modeling & Applications
|
| Presentation Title |
Recent Advancements in Computational Modeling for Accelerating 2D Material Design and Applications |
| Author(s) |
Mohsen Asle Zaeem |
| On-Site Speaker (Planned) |
Mohsen Asle Zaeem |
| Abstract Scope |
In this talk, we will explore recent advances, challenges, and opportunities in multiscale computational modeling techniques for the study and design of two-dimensional (2D) materials. Various time and length scale models and their integration will be discussed, highlighting their role in understanding the structures and properties of 2D materials and aiding their synthesis. The focus will include density functional theory (DFT), molecular dynamics (MD), phase-field (PF), continuum-based molecular mechanics, and machine learning (ML). We will also resent a transferable computational framework integrating some of these techniques, with examples of studying and designing different 2D MXenes for applications ranging from metal-ion batteries and gas sensors to membranes for removing metal ions from organic solvents. This talk aims to demonstrate how these advanced computational methods can accelerate the development and application of 2D materials. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Electronic Materials, Modeling and Simulation, Mechanical Properties |