Hydroxide Solvation and Transport in a Quaternized Precise Polyethylene

Better understanding of the transport properties of anion exchange membranes (AEMs) is necessary to develop fuel cells with performance on par with more well-known proton exchange membranes (PEMs). Motivated by recent work on precise polyethylene-based PEMs synthesized by ring-opening metathesis polymerization (ROMP), we have developed an atomistic model for a precisely quaternized polyethylene with hydroxide counterions. We perform molecular dynamics simulations to establish the thermal properties and nanoscale morphology of the polymer at various hydration levels. We also use a reactive hydroxide model to more accurately determine hydroxide solvation and transport within the water channels. This work will facilitate and complement the design of new fluorine-free AEMs with competitive conductivities and mechanical properties.