(180f) Impact of Molecular- and Mesoscales on Macroscopic Thermodynamic and Transport Properties in Perfluorosulfonic-Acid Membrane Using Multiscale Modeling
AIChE Annual Meeting
2016
2016 AIChE Annual Meeting
Transport and Energy Processes
Solid Oxide Fuel Cells (SOFC) and Electrolyzers
Monday, November 14, 2016 - 2:00pm to 2:20pm
Specifically, molecular-scale interactions between aqueous-electrolyte and polymer in hydrophilic domains of PFSA membranes are modeled with mean-field local-density theory aligned with an experimentally consistent 3D domain geometry. Our molecular-scale description of membrane conductivity accounts for solvation, electrostatics, solvent dielectric saturation, finite size, and confinement effects. The microscale framework is validated against atomistic simulations and, subsequently, up-scaled to predict macroscale conductivity and solvent absorption by accounting for the interconnectedness of the hydrophilic domains. Excellent agreement is found with experimental data. Our proposed multiscale model for membrane conductivity and solvent sorption provides a new tool to explore potential avenues for improving PFSA membrane performance.