Using molecular dynamics to quantify the electrical double layer and examine the potential for its direct observation in the in-situ TEM
10.1186/s40679-014-0002-2
Crossref journal-article
Springer Science and Business Media LLC
Advanced Structural and Chemical Imaging (297)
Abstract

AbstractUnderstanding the fundamental processes taking place at the electrode-electrolyte interface in batteries will play a key role in the development of next generation energy storage technologies. One of the most fundamental aspects of the electrode-electrolyte interface is the electrical double layer (EDL). Given the recent development of high spatial resolution in-situ electrochemical fluid cells for scanning transmission electron microscopy (STEM), there now exists the possibility that we can directly observe the formation and dynamics of the EDL. In this paper we predict electrolyte structure within the EDL using classical models and atomistic Molecular Dynamics (MD) simulations. Classical models are found to greatly differ from MD in predicted concentration profiles. It is thus suggested that MD must be used in order to accurately predict STEM images of the electrode-electrolyte interface. Using MD and image simulation together for a high contrast electrolyte (the high atomic number CsCl electrolyte), it is determined that, for a smooth interface, concentration profiles within the EDL should be visible experimentally. When normal experimental parameters such as rough interfaces and low-Z electrolytes (like those used in Li-ion batteries) are considered, observation of the EDL appears to be more difficult.

Bibliography

Welch, D. A., Mehdi, B. L., Hatchell, H. J., Faller, R., Evans, J. E., & Browning, N. D. (2015). Using molecular dynamics to quantify the electrical double layer and examine the potential for its direct observation in the in-situ TEM. Advanced Structural and Chemical Imaging, 1(1).

Authors 6
  1. David A Welch (first)
  2. B Layla Mehdi (additional)
  3. Hannah J Hatchell (additional)
  4. Roland Faller (additional)
  5. James E Evans (additional)
  6. Nigel D Browning (additional)
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Dates
Type When
Created 10 years, 5 months ago (March 5, 2015, 8:50 p.m.)
Deposited 4 years, 1 month ago (July 30, 2021, 4:01 a.m.)
Indexed 1 week, 4 days ago (Aug. 19, 2025, 6:48 a.m.)
Issued 10 years, 5 months ago (March 25, 2015)
Published 10 years, 5 months ago (March 25, 2015)
Published Online 10 years, 5 months ago (March 25, 2015)
Published Print 9 years, 8 months ago (Dec. 1, 2015)
Funders 0

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@article{Welch_2015, title={Using molecular dynamics to quantify the electrical double layer and examine the potential for its direct observation in the in-situ TEM}, volume={1}, ISSN={2198-0926}, url={http://dx.doi.org/10.1186/s40679-014-0002-2}, DOI={10.1186/s40679-014-0002-2}, number={1}, journal={Advanced Structural and Chemical Imaging}, publisher={Springer Science and Business Media LLC}, author={Welch, David A and Mehdi, B Layla and Hatchell, Hannah J and Faller, Roland and Evans, James E and Browning, Nigel D}, year={2015}, month=mar }