Solid electrolytes for the Lithium-Ion Polymer Battery can be produced by mixing a lithium salt, typically LiPF6 or LiBF4, into poly(ethylene oxide) (PEO), -(CH2CH2O)n-. However, such electrolytes only exhibit adequate ionic conductivity (>10-4 S/cm) at temperatures above 70°C, where the polymer becomes amorphous. The conventional wisdom has been that the high degree of local order (“crystallinity”) is the reason for the poor ionic conductivity at ambient temperatures. Much attention has therefore been devoted to the task of increasing the amorphous content of the PEO electrolyte at ambient temperatures.
Molecular Dynamics (MD) simulations give us a chance to have close insights into Nafion's dynamics and local structure on molecular level. We can study the details of proton-conductivity and find out the mechanisms what can possibly improve this process. We are interested in following research problems:
- design of the realistic and reliable Molecular Dynamics simulation model for Nafion as an electrolyte in the fuel cell,
- simulations of proton hopping mechanism between Nafion chain and surrounding water,
- the effects of Nafion side chains on the proton dynamics.