Effect of Hydration on the Intermolecular Interaction of Various Quaternary Ammonium Based Head Groups with Hydroxide Ion of Anion Exchange Membrane Studied at the Molecular Level

Currently, the main limitation of Anion Exchange Membrane Fuel Cells is related to their low chemical stability under alkaline conditions due degradation quaternary ammonium-based head groups, which lowers transportation hydroxide ions as well. The knowledge intermolecular interaction various ammonium groups with key improving ion’s diffusivity and groups. Consequently, different anion exchange membranes investigated at hydration levels via classical all-atom Molecular Dynamics molecular well-tempered MetaDynamics simulation methods in this work. Several (a) pyridinium, (b) 1,4-diazabicyclo [2.2.2] octane, (c) benzyltrimethylammonium, (d) n-methyl piperidinium, (e) guanidium, (f) trimethylhexylammonium were detail. Classical dynamic simulations illustrate that results radial distribution function between nitrogen atoms six ion are follows: > ≥ (b). In addition, from diffusion coefficient values it was found mobility by group lower than levels.