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Title: Molecular Dynamics of Lithium Ion Transport in a Model Solid Electrolyte Interphase

Abstract

Here, Li + transport within a solid electrolyte interphase (SEI) in lithium ion batteries has challenged molecular dynamics (MD) studies due to limited compositional control of that layer. In recent years, experiments and ab initio simulations have identified dilithium ethylene dicarbonate (Li 2EDC) as the dominant component of SEI layers. Here, we adopt a parameterized, non-polarizable MD force field for Li 2EDC to study transport characteristics of Li + in this model SEI layer at moderate temperatures over long times.

Authors:
ORCiD logo [1];  [2];  [1]; ORCiD logo [2]
  1. Tulane Univ., New Orleans, LA (United States)
  2. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1465386
Report Number(s):
SAND-2018-8621J
Journal ID: ISSN 2045-2322; 666940
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 8; Journal Issue: 1; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE

Citation Formats

Muralidharan, Ajay, Chaudhari, Mangesh I., Pratt, Lawrence R., and Rempe, Susan B. Molecular Dynamics of Lithium Ion Transport in a Model Solid Electrolyte Interphase. United States: N. p., 2018. Web. doi:10.1038/s41598-018-28869-x.
Muralidharan, Ajay, Chaudhari, Mangesh I., Pratt, Lawrence R., & Rempe, Susan B. Molecular Dynamics of Lithium Ion Transport in a Model Solid Electrolyte Interphase. United States. doi:10.1038/s41598-018-28869-x.
Muralidharan, Ajay, Chaudhari, Mangesh I., Pratt, Lawrence R., and Rempe, Susan B. Mon . "Molecular Dynamics of Lithium Ion Transport in a Model Solid Electrolyte Interphase". United States. doi:10.1038/s41598-018-28869-x. https://www.osti.gov/servlets/purl/1465386.
@article{osti_1465386,
title = {Molecular Dynamics of Lithium Ion Transport in a Model Solid Electrolyte Interphase},
author = {Muralidharan, Ajay and Chaudhari, Mangesh I. and Pratt, Lawrence R. and Rempe, Susan B.},
abstractNote = {Here, Li+ transport within a solid electrolyte interphase (SEI) in lithium ion batteries has challenged molecular dynamics (MD) studies due to limited compositional control of that layer. In recent years, experiments and ab initio simulations have identified dilithium ethylene dicarbonate (Li2EDC) as the dominant component of SEI layers. Here, we adopt a parameterized, non-polarizable MD force field for Li2EDC to study transport characteristics of Li+ in this model SEI layer at moderate temperatures over long times.},
doi = {10.1038/s41598-018-28869-x},
journal = {Scientific Reports},
number = 1,
volume = 8,
place = {United States},
year = {2018},
month = {7}
}

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