Device and Materials Modeling in PEM Fuel Cells / Topics in Applied Physics Bd.113 (PDF)

Part I: Device Modeling: Modeling of PEMFC Catalyst Layer Performance and Degradation.- Catalyst Layer Operation in PEM Fuel Cells: From Structural Pictures to Tractable Models.- Reactor Dynamics of PEM Fuel Cells.- Coupled Proton and Water Transport in Polymer Electrolyte Membranes.- A Combination Model for Macroscopic Transport in Polymer-Electrolyte Membranes.- Analytical models of a polymer electrolyte fuel cell.- Phase change and Hysteresis in PEMFCs.- Modeling of two-phase flow and catalytic reaction kinetics for DMFCs.- Thermal and Electrical Coupling in Stacks.- Part II: Materials Modeling: The Membrane. Water and Proton Transport w/ classical Molecular Dynamics. Modeling the State of the Water in Polymer Electrolyte Membranes. Proton Conduction in PEMs: Complexity, cooperativity, and connectivity. Atomistic structural modelling of ionomer membrane morphology. Quantum Molecular Dynamics Simulation of proton conducting materials. Morphology of Nafion membranes: Microscopic and Mesoscopic Modeling.- The Catalyst.- Molecular-level modeling of anode and cathode electrocatalysis for PEM fuel cells. Reactivity of bimetallic nanoclusters toward the oxygen dissociation in acid medium. Multi-scale modeling of CO oxidation on Pt-based electrocatalysts.Modeling Electrocatalytic Reaction Systems from First Principles.

Paddison is an associate professor of chemical engineering who works on computational studies of fuel cell materials. Promislow is a professor of applied mathematics working on device-level modeling of fuel cells and nonlinear optics.