Molecular dynamics simulation of proton conductivity enhancement in polymer membranes by Y-doped BaCeO3 nanoparticles

Molecular dynamics simulation method was used to study the effect of BaCeO3 nanoparticles on proton conductivity enhancement in nanocomposite membranes of PVA (Polyvinyl alcohol), PBI (Polybenzimidazole) and SPEEK (Sulfonated polyether ether ketone). The simulation results indicated that the addition of BaCeO3 nanoparticles to polymeric membranes cause to increase diffusion coefficient of hydronium ions 1.5, 1.5 and 3.5 times more than their diffusivity in pure polymer membranes of PBI, SPEEK and PVA, respectively. The results of the radial distribution function analyses show that the addition of nanoparticles to polymeric membranes decreases the interaction between polymer chains and hydronium ions. In addition, the effect of Y atomic percentage doped in BaCeO3 nanoparticles with 14%, 29% and 43% was investigated for more improvement of the proton conductivity of the nanocomposite membranes. It was found that the increase of Y atomic percentage doped in BaCeO3 nanoparticles reduces the diffusion coefficient of hydronium ions in PVA membrane. It is also considerable that the addition of 43% of Y doped in BaCeO3 nanoparticles improves the conductivity of hydronium ions in PBI nanocomposite membranes with 40%.