Atomistic Simulations of Betaine‐Based Ionic Liquids Composite With Nafion Polymer Membranes

With the exponential increase in demand for energy due to population growth and technological advancement, a drive to develop sustainable alternatives to traditional electrolytes has emerged at the cost of efficiency. Polymer electrolyte fuel cells are the best choice to generate the desired power in static and portable electrochemical devices, where Nafion polymer membranes serve as one of the best choice of electrolyte. Ionic liquid (IL) doped membrane can serve as a good alternative to meet performance and sustainability. This work focuses on Betaine‐based Ionic Liquids composite with Nafion to address the compatibility. The structure properties were analyzed by performing classical molecular dynamics at 300 and 393 K. Radial distribution function profile and spatial density maps reveal strong ionic interactions of [C4BET] cations with the sulfonate group of Nafion membrane. The higher ionic mobility at 393 K for [C4BET][DCA] IL compared to [C4BET][TFSI IL] suggests that it can be a very good composite for Nafion membrane toward the development of new biodegradable electrolytes.