| Abstract Scope |
Polyolefins are extensively used in industry, and their properties can be enhanced by incorporating 2D nanofillers such as MXenes. This study investigates the adsorption of polyethylene (PE), polypropylene (PP), and PP/PE copolymers on Ti3C2Tx MXenes (Tx = O2, F2, S2, Cl2, (OH)2) using Density Functional Theory (DFT) and Molecular Dynamics (MD) via Orb-v3, a universal foundational machine learning interatomic potential (uMLIP), without fine-tuning. NEB and MD results show negligible energy barriers for polymer sliding at room temperature, suggesting tribological or lubricating potential. Binding energies follow O2 > F2 > S2 > Cl2 > (OH)2, with weak physisorption and H-bonds (2.2–3 Å). Copolymers show enhanced adhesion (helical > zigzag) compared to isotactic PP. Charge transfer is minimal (via Bader analysis), and MXenes remain metallic. Future work includes poloxamers (PPO, PPE) and Ti2CTx, Nb3C2Tx MXenes to build a data-driven ML framework for interfacial behavior in polymer/MXene nanocomposites. |