2026-09-18T21:17:42Zhttps://dspace.mit.edu/server/oai/requestoai:dspace.mit.edu:1721.1/1278912026-06-16T18:54:34Zcom_1721.1_7582com_1721.1_7581col_1721.1_131022
Adam P. Willard.
Dwelle, Kaitlyn Anne.
Massachusetts Institute of Technology. Department of Chemistry.
Massachusetts Institute of Technology. Department of Chemistry
2020-10-08T21:29:04Z
2020-10-08T21:29:04Z
2020
2020
https://hdl.handle.net/1721.1/127891
1197079438
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
112 pages
eng
Massachusetts Institute of Technology
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.
http://dspace.mit.edu/handle/1721.1/7582
Chemistry.
Understanding electrochemistry at the Molecular scale : molecular dynamics methods and applications
Thesis
application/pdf
2020-10-08T21:29:03Z
Publication
Doctoral
Chem
unknown
unknown
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