Profile of: Claire Anderson

Awarded: the 2025 CCUCC Chemistry Master of Science Award, offered through the Canadian Society for Chemistry

Department: Chemistry

Supervisor: Dr. Stijn De Baerdemacker

The demand for energy is continually increasing, requiring a need for storage systems capable of storing large quantities of energy for extended periods of time. One system that has shown potential as large-scale electrochemical energy storage systems are redox flow batteries (RFB), which can be paired with renewable energy sources for storing excess quantities of energy to be used on demand. While there exist multiple types of RFBs, each with their own advantages, the choice for my work are non-aqueous organic RFBs. These RFB systems can expand their electric potential window, and in turn expand the operational voltage of the cell, allowing for more choices of redox-active materials for the battery system.

 The main goal of my research was to identify a set of organic molecules as good redox-active materials for potential use in non-aqueous RFBs, with a focus on automating this process. I used machine learning methods to first automate the random generation of a set of bipyridine-based organic molecules under given structural parameters, followed by the application of a genetic algorithm to further improve upon the generated molecules. I computationally assessed each molecule as it was generated to determine their capabilities as redox-active materials based on their computed cell potential, stability, and solubility. A set of top-ranking molecules have been proposed as potential candidates for non-aqueous RFBs, however, more comprehensive calculations on the proposed molecules are necessary for a more exhaustive verification of their redox capabilities and stability before experimental verification. Through my research, I want to show the important role that computational chemistry can have as a tool to aid in experimental chemistry studies, particularly in the ability explore larger areas of chemical space that may not otherwise be possible by only experimental methods.