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 gap is often addressed via computer simulations using empirical interatomic potentials, which use approximate but efficient descriptions of interatomic interactions to reach the length and time scales needed to describe macromolecules. These empirical potentials typically perform well for bulk and/or collective properties but face challenges with chemical realism for comple...
| Authors | Bharatha K. Gunawardana, Teresa Shah, Bicha Azizova et al. |
|---|---|
| Primary category | cond-mat.mtrl-sci |
| Published | 22 August 2026 |
| Last updated at source | 22 August 2026 |
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