Molecular dynamics study on water and hydroxide transfer mechanisms in PSU-g-alkyl-TMA membranes at low hydration: Effect of side chain length

Molecular dynamics simulations with anion exchange membranes (alkyl trimethyl ammonium grafted onto polysulfone) are performed to investigate the influence of spacer length on transport properties, molecular mechanisms between functional group and aqueous phase hydrogen bond network. This is especially insightful that in this work hydration number small. In condition must be thought as an assembly small clusters. The results show unexpected dependence water hydroxide (OH) diffusivity temperature uptake. distribution cluster size bonded OH explain partially diffusivity. “Hopping” “caging” motions observed self-part Van Hove functions even at high temperature. characteristic time survival probability correlation function around groups a decreasing alkyl length.