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

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.

Name thesis:degree_name

Doctoral

Department dc:contributor.department

Massachusetts Institute of Technology. Department of Chemistry

Grantor dc:publisher

Massachusetts Institute of Technology

Year dc:date.issued

2020

Author dc:creator

• Dwelle, Kaitlyn Anne.

Advisor dc:contributor.advisor

• Adam P. Willard.

• Chemistry.

Statement dc:rights

• 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.

Licence dc:rights.uri

• http://dspace.mit.edu/handle/1721.1/7582

Language dc:language.iso

eng

Handle dc:identifier.uri

https://hdl.handle.net/1721.1/127891

OAI identifier oai:identifier

oai:dspace.mit.edu:1721.1/127891