Understanding electrochemistry at the Molecular scale : molecular dynamics methods and applications
Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemistry, May, 2020
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| Format: | Thesis |
| Language: | eng |
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Massachusetts Institute of Technology
2020
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| Online Access: | https://hdl.handle.net/1721.1/127891 |
| _version_ | 1826195557848186880 |
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| author | Dwelle, Kaitlyn Anne. |
| author2 | Adam P. Willard. |
| author_facet | Adam P. Willard. Dwelle, Kaitlyn Anne. |
| author_sort | Dwelle, Kaitlyn Anne. |
| collection | MIT |
| description | Thesis: Ph. D., Massachusetts Institute of Technology, Department of Chemistry, May, 2020 |
| first_indexed | 2024-09-23T10:14:36Z |
| format | Thesis |
| id | mit-1721.1/127891 |
| institution | Massachusetts Institute of Technology |
| language | eng |
| last_indexed | 2024-09-23T10:14:36Z |
| publishDate | 2020 |
| publisher | Massachusetts Institute of Technology |
| record_format | dspace |
| spelling | mit-1721.1/1278912020-10-09T03:27:06Z Understanding electrochemistry at the Molecular scale : molecular dynamics methods and applications Dwelle, Kaitlyn Anne. Adam P. Willard. Massachusetts Institute of Technology. Department of Chemistry. Massachusetts Institute of Technology. Department of Chemistry Chemistry. 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 2020-10-08T21:29:04Z 2020-10-08T21:29:04Z 2020 2020 Thesis https://hdl.handle.net/1721.1/127891 1197079438 eng 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 112 pages application/pdf Massachusetts Institute of Technology |
| spellingShingle | Chemistry. Dwelle, Kaitlyn Anne. Understanding electrochemistry at the Molecular scale : molecular dynamics methods and applications |
| title | Understanding electrochemistry at the Molecular scale : molecular dynamics methods and applications |
| title_full | Understanding electrochemistry at the Molecular scale : molecular dynamics methods and applications |
| title_fullStr | Understanding electrochemistry at the Molecular scale : molecular dynamics methods and applications |
| title_full_unstemmed | Understanding electrochemistry at the Molecular scale : molecular dynamics methods and applications |
| title_short | Understanding electrochemistry at the Molecular scale : molecular dynamics methods and applications |
| title_sort | understanding electrochemistry at the molecular scale molecular dynamics methods and applications |
| topic | Chemistry. |
| url | https://hdl.handle.net/1721.1/127891 |
| work_keys_str_mv | AT dwellekaitlynanne understandingelectrochemistryatthemolecularscalemoleculardynamicsmethodsandapplications |