Device and Materials Modeling in PEM Fuel Cells

1. Front Matter

   Pages i-xx

   PDF

2. Device Modeling

   1. Front Matter

      Pages 1-1

      PDF

   2. Section Preface

      • Jean St-Pierre

      Pages 3-17

   3. Modeling of PEMFC Catalyst Layer Performance and Degradation

      • Jeremy P. Meyers

      Pages 19-39

   4. Catalyst Layer Operation in PEM Fuel Cells: From Structural Pictures to Tractable Models

      • B. Andreaus, M. Eikerling

      Pages 41-90

   5. Reactor Dynamics of PEM Fuel Cells

      • Jay Benziger

      Pages 91-122

   6. Coupled Proton and Water Transport in Polymer Electrolyte Membranes

      • J. Fimrite, B. Carnes, H. Struchtrup, N. Djilali

      Pages 123-155

   7. A Combination Model for Macroscopic Transport in Polymer-Electrolyte Membranes

      • Adam Z. Weber, John Newman

      Pages 157-198

   8. Analytical Models of a Polymer Electrolyte Fuel Cell

      • A. A. Kulikovsky

      Pages 199-252

   9. Phase Change and Hysteresis in PEMFCs

      • Keith S. Promislow

      Pages 253-295

   10. Modeling of Two-Phase Flow and Catalytic Reaction Kinetics for DMFCs

       • J. Fuhrmann, K. Gärtner

       Pages 297-316

   11. Thermal and Electrical Coupling in Stacks

       • Brian Wetton

       Pages 317-337

3. Materials Modeling

   1. Front Matter

      Pages 339-339

      PDF

   2. Section Preface

      • K. D. Kreuer

      Pages 341-347

   3. Proton Transport in Polymer Electrolyte Membranes Using Theory and Classical Molecular Dynamics

      • A. A. Kornyshev, E. Spohr

      Pages 349-363

   4. Modeling the State of the Water in Polymer Electrolyte Membranes

      • Reginald Paul

      Pages 365-383

   5. Proton Conduction in PEMs: Complexity, Cooperativity and Connectivity

      • S. J. Paddison

      Pages 385-412

   6. Atomistic Structural Modelling of Ionomer Membrane Morphology

      • J. A. Elliott

      Pages 413-436

   7. Quantum Molecular Dynamic Simulation of Proton Conducting Materials

      • G. Seifert, S. Hazebroucq, W. Münch

      Pages 437-452

   8. Morphology of Nafion Membranes: Microscopic and Mesoscopic Modeling

      • Dmitry Galperin, Pavel G. Khalatur, Alexei R. Khokhlov

      Pages 453-483

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.

• Oxidation
• catalysis
• direct methanol fuel cell
• fuel cell
• microbial fuel cell
• modeling
• polymer electrolyte membrane fuel cell
• reaction kinetics
• simulation

• Department of Chemical & Biomolecular Engineering, University of Tennessee, Knoxville, USA

  Stephen J. Paddison

• Department of Mathematics, Michigan State University, East Lansing, USA

  Keith S. Promislow

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.

Policies and ethics