From NSDL Materials Digital Library Wiki
Welcome to the Electrochemistry Modeling Wiki. This is a resource for educators and researchers to learn more about modeling and simulation of electrochemical processes. This is currently the only activity of the Electrochemistry Modeling Community on the Materials Digital Library Pathway.
Electrochemistry is fundamental to the production, use and recycling of many materials. Electron transfer reactions dominate the production of aluminum and magnesium and refining of copper, can initiate and propagate many polymerization reactions, are central to corrosion, battery performance, and semiconductor device metallization, and form the heart of many recycling technologies, such as resource recovery from electronic scrap. Many of these processes determine or are determined by microstructure, and can tailor properties of surfaces and interfaces, making them ideal candidates for a role in the materials profession. Likewise, the nanometer scale of space charge interactions and their effect on electronic structure offer countless opportunities for new behavior of nanoscale materials and macromolecules. Modeling electrochemistry is challenging due to both its complexity at the nano/microscale, and its inherent coupling of short-range chemical and diffusion kinetics with long-range electrical or electromagnetic interactions.
This Electrochemistry Modeling Community on the Materials Digital Library Pathway is envisioned as an online information marketplace which will provide an overview of scientific principles and modeling tools useful to both the professional scientist/engineer and the educator. It will use physically accurate animations to explain phenomena such as space charge dynamics during plating and dissolution under alternating current. It will provide links to freely available software for simulating behavior at length scales from individual atoms to dendrites to entire processes. And its discussion boards will facilitate collaboration among educators, researchers, and practicing engineers. This will broaden the understanding of this complex science which plays such a pivotal role in the processing and performance of so many materials.
Topics In This Wiki
This wiki is organized into two sets of modeling classes. The first is by process, reflecting the various ways in which electrochemistry interacts with materials. The second is by model lengthscale, reflecting the types of tools which can simulate the electrochemical reactions in the various processes.
- Electrowinning is the smelting of metals from their ores in aqueous, molten salt, or molten oxide electrolytes; electrorefining is physically similar and so is included here
- Batteries convert chemical energy to electrical work and vice versa
- Corrosion processes such as oxidation are reactions with the environment which degrade materials, and very often involve electron transfer reactions; anti-corrosion technologies such as cathodic protection are discussed here
- Macroscopic Modeling for modeling current distribution throughout entire processes. These models ignore phenomena occuring at length scales smaller than about 1 mm.
- Meso-scale Modeling for predicting deposit structure and microstructure changes in electrochemical processes. These models use continuum approaches to calculate the shape evolution of microstructure features and sometimes space charge effects.
- Particle/Atomistic Modeling which tracks the motion of each atom or molecule in order to understand fundamentals of electron transfer behavior. Monte Carlo models use ensembles of atoms/molecules for larger-scale or more efficient simulations than those using molecular dynamics.
These are articles which provide an overview of electrochemistry modeling cutting across the above topics:
- Modeling Electrochemistry in Metallurgical Processes by Adam C. Powell, Yasushi Shibuta, Jonathan Guyer, and Chandler A. Becker, JOM 59(5):35-43 (May 2007). DOI: 10.1007/s11837-007-0063-y.
Electrochemistry Modeling Community Members
The following people are members of the MatDL Electrochemistry Modeling Community and have write access to this Wiki:
- Chandler Becker is a Metallurgist at the National Institute of Standards and Technology. Her research includes atomistic simulations of electrochemical interfaces.
- Rachel DeLucas is a graduate student in the research group of Uday Pal at Boston University. Her research on solid oxide membrane (SOM) electrolysis of magnesium includes macroscopic modeling of electromigration current.
- Michael Free is an Associate Professor of Metallurgical Engineering at the University of Utah. His research interests are focused primarily on metals and their interactions with solution environments. Consequently, most of his research has involved electrodeposition and corrosion as well as metal and metal compound reaction chemistry.
- Edwin Garcia is an Assistant Professor of Materials Engineer at Purdue University. His research deals with application of theoretical and computational materials science to understand the relations between material properties and microstructure, including microstructure effects on battery performance.
- Jonathan Guyer is a Materials Research Engineer at the National Institute of Standards and Technology. His research focuses on microstructure formation and evolution, including continuum space charge models described above.
- Adam Powell is Principal at Opennovation, an engineering consulting firm. Powell works on both macroscopic (primarily boundary element) and meso-scale (mainly phase field) electrochemistry modeling, primarily for electrowinning processes. Powell is also the founder of the MatDL Electrochemistry Modeling Community.
- Yasushi Shibuta is an Assistant Professor at the University of Tokyo. His research in both meso-scale and atomistic simulation of materials explores the formation and evolution of microstructure.
- The Electrochemical Society
- Electrochemistry Encyclopedia
- Center for Electrochemical Science and Engineering Research