Akshath Shastri

First-Principles Atomistic Structure and Dynamics of Polyethylene During High-Pressure Radical Polymerization via Machine Learning Force Fields

Polyethylene (PE) is one of the most commonly used synthetic polymers. While the synthesis and processing protocols for PE are well established, precise experimental assignment of microscopic structures at atomistic resolution (i.e., the position of each atom) remains largely limited to highly crystalline systems. This...