Superior thermal conductivity of poly (ethylene oxide) for solid-state electrolytes: a molecular dynamics study

TL;DR

This study uses molecular dynamics simulations to demonstrate that crystalline poly(ethylene oxide) exhibits significantly higher thermal conductivity than amorphous forms, with implications for improved thermal management in solid-state lithium-ion batteries.

Contribution

It reveals the relationship between structure order and thermal conductivity in PEO, highlighting the potential for optimizing SSLIBs through structural control.

Findings

Crystalline PEO has thermal conductivity up to 60 W/m-K at room temperature.

Amorphous PEO has much lower thermal conductivity (~0.37 W/m-K).

Thermal conductivity decreases stepwise with increasing temperature due to morphology changes.

Abstract

Solid-state lithium-ion batteries (SSLIBs) are considered to be the new generation of devices for energy storage due to better performance and safety. Poly (ethylene oxide) (PEO) based material becomes one of the best candidate of solid electrolytes, while its thermal conductivity is crucial to heat dissipation inside batteries. In this work, we study the thermal conductivity of PEO by molecular dynamics simulation. By enhancing the structure order, thermal conductivity of aligned crystalline PEO is obtained as high as 60 W/m-K at room temperature, which is two orders higher than the value (0.37 W/m-K) of amorphous structure. Interestingly, thermal conductivity of ordered structure shows a significant stepwise negative temperature dependence, which is attributed to the temperature-induced morphology change. Our study offers useful insights into the fundamental mechanisms that govern the thermal conductivity of PEO but not hinder the ionic transport, which can be used for the thermal management and further optimization of high-performance SSLIBs.