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

Journal Article · · Scientific Reports
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)
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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.

Research Organization:
Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC04-94AL85000
OSTI ID:
1465386
Report Number(s):
SAND--2018-8621J; SAND--2021-2561J; 666940
Journal Information:
Scientific Reports, Journal Name: Scientific Reports Journal Issue: 1 Vol. 8; ISSN 2045-2322
Publisher:
Nature Publishing GroupCopyright Statement
Country of Publication:
United States
Language:
English

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Effect of electrolytes on the structure and evolution of the solid electrolyte interphase (SEI) in Li-ion batteries: A molecular dynamics study journal October 2011
Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion journal November 2016
Effect of the Electrolyte Composition on SEI Reactions at Si Anodes of Li-Ion Batteries journal March 2015
Stability of Solid Electrolyte Interphase Components on Lithium Metal and Reactive Anode Material Surfaces journal March 2016
Li + Transport and Mechanical Properties of Model Solid Electrolyte Interphases (SEI): Insight from Atomistic Molecular Dynamics Simulations journal July 2017
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids journal January 1996
Lithium Ethylene Dicarbonate Identified as the Primary Product of Chemical and Electrochemical Reduction of EC in 1.2 M LiPF 6 /EC:EMC Electrolyte journal September 2005
Solvation Sheath of Li + in Nonaqueous Electrolytes and Its Implication of Graphite/Electrolyte Interface Chemistry journal May 2007
Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring journal February 2013
Molecular Dynamics Simulations and Experimental Study of Lithium Ion Transport in Dilithium Ethylene Dicarbonate journal April 2013
Interfacial Structure and Dynamics of the Lithium Alkyl Dicarbonate SEI Components in Contact with the Lithium Battery Electrolyte journal July 2014
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Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry journal January 2016
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Cited By (1)

Structures and dynamic properties of the LiPF 6 electrolytic solution under electric fields – a theoretical study journal January 2019

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