Understanding electrochemistry at the Molecular scale : molecular dynamics methods and applications

• Main Author: Dwelle, Kaitlyn Anne.
• Other Authors: Adam P. Willard.
• Format: Others
• Language: English
• Published: Massachusetts Institute of Technology 2020
• Subjects: Chemistry.
• Online Access: https://hdl.handle.net/1721.1/127891

Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemistry, May, 2020 === Cataloged from the PDF of thesis. === Includes bibliographical references (pages 103-112). === The relatively new field of nano-electrochemistry stands to enable more efficient energy storage and electrochemical techniques. However, traditional mean-field models which generally average over macroscopic detail may be inappropriate for understanding electrochemistry at the nanoscale. We propose a combination of methods for the molecular dynamics simulation of constant potential, electrochemically active devices and use these methods to reveal the importance of molecular character on nanoscale device behavior. For example, a macroscopic relationship between transference number and battery performance is shown not to hold up in nanoscale cells due to the nanoscale cell's ability to support significant deviations from electroneutrality. This result demonstrates the necessity of carefully reconsidering macroscopic phenomenology when designing nanoscale systems. === by Kaitlyn Anne Dwelle. === Ph. D. === Ph.D. Massachusetts Institute of Technology, Department of Chemistry