(Invited) Computational Electrochemical Engineering

Abstract

In our introductory graduate course in electrochemistry and electrochemical engineering, the overall format is traditional: We start from fundamental thermodynamics, electrode kinetics, and ionic mass transport, and follow with detailed discussion of applications. The course is intended to aid graduate students in quantitative analysis of their research involving electrochemical technologies.However, an essential focus of the course is on detailed electrochemical kinetics and transport, and because these topics tend to be mathematically intensive, a significant number of computational components are included in the course. These components start with simple plotting of electrochemical data, and are gradually extended to include interpolation, curve fitting, solution of systems of nonlinear equations, and solution of one-dimensional differential equations. All of these skills find application in electrochemistry and electrochemical engineering.Computational components use the python programming language and the Jupyter programming environment, which provides a rich interface for computational content, including explanatory text, mathematics, and interactive graphics via the web browser. Using JupyterHub, students can access materials via the web alone and do not have to install or maintain any software. Frequent in-class active learning sessions provide opportunities for supervised practice, enabling students to build fluency in both electrochemistry and computation.Of equal importance, the jupyter interface provides a rich medium for interactive demonstration of electrochemical concepts in synchronous and asynchronous lecture settings. Concepts such as Marcus kinetics, potential variations across an electrochemical cell, and primary and secondary current distributions can be demonstrated in this way.Students complete the course with a capstone project consisting of a computer-based simulation of an electrochemical system. This project assignment is open-ended in the sense that students are asked to choose a topic of study that interests them. The project can involve design, analysis, or simulation of any electrochemical system. However, the project must be focused, and must involve quantitative modeling. Results are presented via a 15-minute in-class presentation and 5-page paper. Frequent topics include models of batteries, biosensors, electrolysis processes and analysis of experimental kinetic data.