2 papers
cond-mat.mtrl-sci2026
Bottom-Up Prediction of Amorphous Poly(1,3-dioxolane) using Ab Initio Reactive Machine-Learning Force Fields
Yizhi Song, Bharatha K. Gunawardana, Kriti Alam +3
Poly(1,3-dioxolane) (pDXL) is a chemically recyclable polyether that can be synthesized by living cationic ring-opening polymerization with precise control of chain length into the…
cond-mat.mtrl-sci2026
First-Principles Atomistic Structure and Dynamics of Polyethylene During High-Pressure Radical Polymerization via Machine Learning Force Fields
Bharatha K. Gunawardana, Teresa Shah, Bicha Azizova +6
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…