Andrew Scott Manning

Chemical and Biomolecular Engineering

Faculty Advisors: Jonathan Whitmer

Using Molecular Simulations to Understand Behavior and Structure of Liquid Electrolyte Systems

Clean energy is a promising technology, but widespread adoption requires the development of more effective and efficient battery storage technologies so that electricity can be stored and then accurately discharged when needed. Prof. Jennifer Schaefer at the University of Notre Dame is researching new battery technologies. Specifically, the Schaefer group is researching polymer layers that can be placed between the anode and the cathode of a battery to diminish destructive and unwanted ion transport, facilitate desired ion transport, and improve overall battery performance. Liquid crystal electrolytes are one class of conducting polymer electrolytes used in batteries. Liquid crystal electrolytes are named after the surprising degree of crystal-like structure and organization that these liquid electrolytes exhibit. This organizational property provides a potential opportunity to enhance battery performance because specific structures of the electrolytes may facilitate ion transport and greater conductivity. Unfortunately, these liquid electrolytes are complex systems that exhibit multiple phases depending on the conditions of the system. The high degree of structural diversity makes it difficult to predict the structure and the electrochemical properties of a specific system. In recent years molecular simulations using computer-driven calculations have become a promising technique for better understanding molecular interactions in complex systems. Prof. Jonathan Whitmer works with molecular simulations using the GROMACS software package to understand the behavior of complex systems.
This project in the Whitmer lab proposes to use GROMACS molecular simulations to understand the phase behavior of liquid crystal electrolytes. Prof. Schaefer’s research demonstrates that the CnTfSI-Li+ liquid crystal electrolyte offers electrochemical benefits in battery chemistry, this project aims to simulate the CnTfSI-Li+ system using molecular simulation. Previous work developed the computing and molecular modeling foundation necessary to model simple molecular systems. For this project, Prof. Whitmer will advise on molecular simulation work and coordinate efforts with Prof. Schaefer to help model and simulate the molecules that her lab group uses in developing battery technologies.