MXenes are 2D materials with unusual properties: conductive, flexible, and tunable. They’re promising for electromagnetic shielding, energy storage, and structural composites. But to use them, you need to understand how the layers hold together and slide apart.
During my AFRL internship, I built a molecular dynamics workflow to answer a specific question: how does water between MXene layers affect their shear behavior?
The answer was non-monotonic. A small amount of water lubricates the interface, dropping the shear strength by an order of magnitude. But more water rebuilds strength through hydrogen-bond networks that bridge the layers. This creates a design knob: control hydration, control mechanics.
Key findings:
- Shear strength varies from 8 MPa (25% hydration) to 103 MPa (dry)
- Low water coverage disrupts OH···OH interactions between layers
- High coverage creates water-bridged H-bond networks
- Results define processing windows for laminate manufacturing
This work connects atomic-scale physics to manufacturing guidance. Understanding why hydration matters at the molecular level lets you predict what processing conditions will achieve target properties.
Paper in preparation. Collaboration with AFRL and CU Boulder.