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Assessing Electrolyte Transport Properties with Molecular Dynamics

Journal Article · · Journal of the Electrochemical Society
DOI:https://doi.org/10.1149/2.1171706jes· OSTI ID:1361651
 [1];  [1];  [1];  [1]
  1. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
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Here in this work we use estimates of ionic transport properties obtained from molecular dynamics to rank lithium electrolytes of different compositions. We develop linear response methods to obtain the Onsager diffusivity matrix for all chemical species, its Fickian counterpart, and the mobilities of the ionic species. We apply these methods to the well-studied propylene carbonate/ethylene carbonate solvent with dissolved LiBF4 and O2. The results show that, over a range of lithium concentrations and carbonate mixtures, trends in the transport coefficients can be identified and optimal electrolytes can be selected for experimental focus; however, refinement of these estimation techniques is necessary for a reliable ranking of a large set of electrolytes.

Research Organization:
Sandia National Laboratories (SNL-CA), Livermore, CA (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC04-94AL85000
OSTI ID:
1361651
Report Number(s):
SAND--2016-9702J; 647840
Journal Information:
Journal of the Electrochemical Society, Journal Name: Journal of the Electrochemical Society Journal Issue: 6 Vol. 164; ISSN 0013-4651
Publisher:
The Electrochemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

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Cited By (4)

Correlating structure and transport behavior in Li + and O 2 containing pyrrolidinium ionic liquids journal January 2019
Multi-Scale Electrolyte Transport Simulations for Lithium Ion Batteries journal November 2019
On the Fundamental and Practical Aspects of Modeling Complex Electrochemical Kinetics and Transport journal January 2018
Multi-scale electrolyte transport simulations for lithium ion batteries text January 2020

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Diffusion
Electrolyte
Mobility
Molecular transport
Solvation