Understanding electrochemistry at the Molecular scale : molecular dynamics methods and applications
Name
1197079438-MIT.pdf
Size
6.31 MB
Format
Adobe PDF
Checksum (MD5)
6ed137807e7986639c3266d8d43fde34
Author(s)
Dwelle, Kaitlyn Anne.
Advisor(s)
Adam P. Willard.
Date Issued
2020
Publisher
Massachusetts Institute of Technology
Abstract
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.
Description
Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemistry, May, 2020
Cataloged from the PDF of thesis.
Includes bibliographical references (pages 103-112).
Subjects
Chemistry.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
Terms of Use
MIT theses may be protected by copyright. Please reuse MIT thesis content according to the MIT Libraries Permissions Policy, which is available through the URL provided.
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