<span>A novel approach to predicting structural relaxation in poly(ethylene oxide)</span>

Poly(ethylene oxide) (PEO) has emerged as a critical polymer for biomedical and energy applications due to its unique combination of biocompatibility, chain flexibility, and exceptional ion solvation properties. The glass transition temperature (Tg) serves as a fundamental parameter controlling PEO's segmental dynamics, ionic conductivity, and mechanical behavior - all crucial for its functional performance. We employ molecular dynamics (MD) simulations to systematically investigate the Tg value of PEO and provide atomistic insights into its thermal transitions and dynamic properties. Then, the MD-predicted Tg is integrated into the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to determine the temperature dependence of structural relaxation time and diffusion processes. Our theoretical calculations quantitatively agree with previous experimental data.