About this Abstract |
Meeting |
TMS Specialty Congress 2025
|
Symposium
|
3rd World Congress on Artificial Intelligence in Materials & Manufacturing (AIM 2025)
|
Presentation Title |
AI-Simulation Workflow to Accelerate Computational Discovery of Graphitization Product of Detonation Nanodiamonds |
Author(s) |
Xiaoli Yan, Millicent Firestone, Álvaro Vázquez-Mayagoitia, Murat Keçeli, Eliu Huerta |
On-Site Speaker (Planned) |
Xiaoli Yan |
Abstract Scope |
Detonation nanodiamonds (DNDs) are known to exhibit diverse morphologies, including carbon dots and nano-onion structures, which depend on various post-detonation processing parameters. While experimental techniques used to study these structures are widely regarded as accurate, they are costly, labor-intensive, and often impractical for exploring the full design space of process parameters. In this work, we introduce an AI-assisted molecular dynamics simulation framework to accelerate the optimization and refinement of process parameters for DND synthesis. ReaxFF-based simulations are performed on nanodiamonds with different morphologies, enabling the exploration of their structural evolution under varying process conditions. To predict time-dependent morphological transitions, we develop a graph-diffusion model that integrates these simulation results, offering a predictive tool for understanding the impact of parameter combinations on nanodiamond properties. This AI-driven approach significantly enhances the efficiency of the design process, reducing reliance on expensive experimental trials and opening new avenues for tailored nanodiamond production. |
Proceedings Inclusion? |
Undecided |