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.
(source: Nielsen Book Data)
The impact of proton exchange membrane (PEM) fuel cells on energy generation will parallel the impact of the integrated circuit on information technology. The underlying processes in PEM fuel cells have strong tries to energy generation at the mitochondrial level in organic life. The potential applications range from the micron scale to large scale industrial production. Successful integrated of PEM fuel cells into the mass-market will require new materials and a deepening understanding of the balance required to maintain the various operational states. Key areas of development include: electrocatalysts for the fuel and air and electrodes and membranes exhibiting good proton conductivity under minimal hydration and temperatures between -20 to 120 degree C. New materials possessing improved properties will emerge as a result of a collaborative effort between experimentalists, engineers, and theorists, the later doing both device and materials modeling. This book presents a series of contributed articles from scientists who have made a contribution in the modeling of fuel cells from either a device or materials perspective. As fuel cell technologies are an emerging area this book will be of interest to any working in this field. This book will provide a survey (with significant depth) of virtually all the computational and modeling work done in this area. (source: Nielsen Book Data)