Device and Materials Modeling in PEM Fuel Cells

Device and Materials Modeling in PEM Fuel Cells is a specialized text that compiles the mathematical details and results of both device and materials modeling in a single volume. Proton exchange membrane (PEM) fuel cells will likely have an impact on our way of life similar to the integrated circuit. The potential applications range from the micron scale to large scale industrial production. Successful integration of PEM fuel cells into the mass market will require new materials and a deeper understanding of the balance required to maintain various operational states. This book contains articles from scientists who contribute to fuel cell models from both the materials and device perspectives. Topics such as catalyst layer performance and operation, reactor dynamics, macroscopic transport, and analytical models are covered under device modeling. Materials modeling include subjects relating to the membrane and the catalyst such as proton conduction, atomistic structural modeling, quantum molecular dynamics, and molecular-level modeling of the anode and cathode electrocatalysts.

Device and Materials Modeling in PEM Fuel Cells is ideal for professionals and researchers working with fuel cells, as well as electrical engineers and graduate students performing computational materials research, applied mathematics, and molecular physics.

Auteur

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.

Résumé
Computational studies on fuel cell-related issues are increasingly common. These studies range from engineering level models of fuel cell systems and stacks to molecular level, electronic structure calculations on the behavior of membranes and catalysts, and everything in between. This volume explores this range. It is appropriate to ask what, if anything, does this work tell us that we cannot deduce intuitively? Does the emperor have any clothes? In answering this question resolutely in the affirmative, I will also take the liberty to comment a bit on what makes the effort worthwhile to both the perpetrator(s) of the computational study (hereafter I will use the blanket terms modeler and model for both engineering and chemical physics contexts) and to the rest of the world. The requirements of utility are different in the two spheres. As with any activity, there is a range of quality of work within the modeling community. So what constitutes a useful model? What are the best practices, serving both the needs of the promulgator and consumer? Some of the key com- nents are covered below. First, let me provide a word on my 'credentials' for such commentary. I have participated in, and sometimes initiated, a c- tinuous series of such efforts devoted to studies of PEMFC components and cells over the past 17 years. All that participation was from the experim- tal, qualitative side of the effort.

Contenu
Device Modeling.- Section Preface.- 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.- Materials Modeling.- Section Preface.- Proton Transport in Polymer Electrolyte Membranes Using Theory and 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 Dynamic Simulation of Proton Conducting Materials.- Morphology of Nafion Membranes: Microscopic and Mesoscopic Modeling.- Molecular-Level Modeling of Anode and Cathode Electrocatalysis for PEM Fuel Cells.- Reactivity of Bimetallic Nanoclusters Toward the Oxygen Reduction in Acid Medium.- Multi-Scale Modeling of CO Oxidation on Pt-Based Electrocatalysts.- Modeling Electrocatalytic Reaction Systems from First Principles.