Free energy calculations show higher thermodynamic stability of multi-chain coordination compared to single-chain coordination in P(EO-MO) resulting in a higher increase in glass transition temperature with addition of salt as compared to PEO
Significance and Impact
Multi-chain cation coordination plays a key role in determining the glass transition temperature in solid-state polymer electrolytes. Insight from these simulations dictate new design principles for improving battery performance
- Rigorous Free energy calculations using molecular dynamics shows higher prevalence of multi-chain coordination in P(EO-MO) compared to PEO resulting in higher increase in glass transition temperature with addition of salt.
- Our simulations also elucidate the higher effective “strain” in P(EO-MO) chain resulting in multi-chain coordiantion