About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Biological Materials Science
|
| Presentation Title |
Influence of ice nucleating proteins (INPs) on ice microstructure and mechanical behavior via molecular dynamics simulations |
| Author(s) |
Ali K. Shargh, Christopher D. Stiles, Jaafar A. El-Awady |
| On-Site Speaker (Planned) |
Ali K. Shargh |
| Abstract Scope |
The Greenland and Antarctic ice sheets are critical components of Earth’s climate, yet they are rapidly shrinking due to rising global temperatures, driving sea-level rise and extreme weather. Engineered INPs offer a potential strategy to promote ice formation in Arctic melt ponds, possibly mitigating some of these effects. However, the relationship between INP characteristics, ice nucleation efficiency, and mechanical properties remains poorly understood. In this work, we use coarse-grained molecular dynamics simulations with the ML-BOP machine-learned potential to explore how INP density influences ice nucleation temperature and resulting grain structures. By comparing systems with and without INPs, we investigate nucleation pathways and the microstructural evolution of ice. We also simulate time-dependent deformation under applied stress across various grain sizes to assess how INPs affect the mechanical response of ice. Our results shed light on the nanoscale mechanisms governing both ice formation and mechanical behavior in the presence of engineered nucleators. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Biomaterials, Modeling and Simulation, Mechanical Properties |