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

Abstract

Abstract not provided.

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
Alternate Identifier(s):
OSTI ID: 1770789
Report Number(s):
SAND-2018-8621J; SAND-2021-2561J
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. https://doi.org/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. https://doi.org/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 = {Abstract not provided.},
doi = {10.1038/s41598-018-28869-x},
journal = {Scientific Reports},
number = 1,
volume = 8,
place = {United States},
year = {Mon Jul 16 00:00:00 EDT 2018},
month = {Mon Jul 16 00:00:00 EDT 2018}
}

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Cited by: 28 works
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Works referenced in this record:

Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes
journal, January 2010

  • Leung, Kevin; Budzien, Joanne L.
  • Physical Chemistry Chemical Physics, Vol. 12, Issue 25
  • DOI: 10.1039/b925853a

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


A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984


Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
journal, January 1996

  • Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian
  • Journal of the American Chemical Society, Vol. 118, Issue 45
  • DOI: 10.1021/ja9621760

A generalization of vineyard's convolution approximation
journal, May 1970


Ultrafast laser induced breakdown spectroscopy of electrode/electrolyte interfaces
journal, June 2012

  • Zorba, Vassilia; Syzdek, Jaroslaw; Mao, Xianglei
  • Applied Physics Letters, Vol. 100, Issue 23
  • DOI: 10.1063/1.4724203

GROMACS: Fast, flexible, and free
journal, January 2005

  • Van Der Spoel, David; Lindahl, Erik; Hess, Berk
  • Journal of Computational Chemistry, Vol. 26, Issue 16
  • DOI: 10.1002/jcc.20291

Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion
journal, November 2016

  • Chaudhari, Mangesh I.; Nair, Jijeesh R.; Pratt, Lawrence R.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 12
  • DOI: 10.1021/acs.jctc.6b00824

Solvation Sheath of Li + in Nonaqueous Electrolytes and Its Implication of Graphite/Electrolyte Interface Chemistry
journal, May 2007

  • Xu, Kang; Lam, Yiufai; Zhang, Sheng S.
  • The Journal of Physical Chemistry C, Vol. 111, Issue 20
  • DOI: 10.1021/jp068691u

Interfacial Structure and Dynamics of the Lithium Alkyl Dicarbonate SEI Components in Contact with the Lithium Battery Electrolyte
journal, July 2014

  • Borodin, Oleg; Bedrov, Dmitry
  • The Journal of Physical Chemistry C, Vol. 118, Issue 32
  • DOI: 10.1021/jp504598n

Polymorphic transitions in single crystals: A new molecular dynamics method
journal, December 1981

  • Parrinello, M.; Rahman, A.
  • Journal of Applied Physics, Vol. 52, Issue 12
  • DOI: 10.1063/1.328693

Stable silicon-ionic liquid interface for next-generation lithium-ion batteries
journal, February 2015

  • Piper, Daniela Molina; Evans, Tyler; Leung, Kevin
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms7230

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985


Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring
journal, February 2013

  • Jorn, Ryan; Kumar, Revati; Abraham, Daniel P.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 8
  • DOI: 10.1021/jp3102282

A Computational Exercise Illustrating Molecular Vibrations and Normal Modes
journal, August 1998


Molecular Dynamics Simulations of Lithium Ion Transport through a Model Solid Electrolyte Interphase (SEI) Layer
journal, July 2017

  • Muralidharan, Ajay; Chaudhari, Mangesh; Rempe, Susan
  • ECS Transactions, Vol. 77, Issue 11
  • DOI: 10.1149/07711.1155ecst

Effect of the Electrolyte Composition on SEI Reactions at Si Anodes of Li-Ion Batteries
journal, March 2015

  • Martinez de la Hoz, Julibeth M.; Soto, Fernando A.; Balbuena, Perla B.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 13
  • DOI: 10.1021/acs.jpcc.5b01228

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

  • Zhuang, Guorong V.; Xu, Kang; Yang, Hui
  • The Journal of Physical Chemistry B, Vol. 109, Issue 37
  • DOI: 10.1021/jp052474w

Stability of Solid Electrolyte Interphase Components on Lithium Metal and Reactive Anode Material Surfaces
journal, March 2016

  • Leung, Kevin; Soto, Fernando; Hankins, Kie
  • The Journal of Physical Chemistry C, Vol. 120, Issue 12
  • DOI: 10.1021/acs.jpcc.5b11719

Li + Transport and Mechanical Properties of Model Solid Electrolyte Interphases (SEI): Insight from Atomistic Molecular Dynamics Simulations
journal, July 2017

  • Bedrov, Dmitry; Borodin, Oleg; Hooper, Justin B.
  • The Journal of Physical Chemistry C, Vol. 121, Issue 30
  • DOI: 10.1021/acs.jpcc.7b04247

Molecular Dynamics Simulations and Experimental Study of Lithium Ion Transport in Dilithium Ethylene Dicarbonate
journal, April 2013

  • Borodin, Oleg; Zhuang, Guorong V.; Ross, Philip N.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 15
  • DOI: 10.1021/jp4000494

A molecular dynamics method for simulations in the canonical ensemble
journal, January 2002


A Computational Exercise Illustrating Molecular Vibrations and Normal Modes
journal, August 1998


A generalization of vineyard's convolution approximation
journal, May 1970


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

  • Chaudhari, Mangesh I.; Nair, Jijeesh R.; Pratt, Lawrence R.
  • Journal of Chemical Theory and Computation, Vol. 12, Issue 12
  • DOI: 10.1021/acs.jctc.6b00824

Effect of the Electrolyte Composition on SEI Reactions at Si Anodes of Li-Ion Batteries
journal, March 2015

  • Martinez de la Hoz, Julibeth M.; Soto, Fernando A.; Balbuena, Perla B.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 13
  • DOI: 10.1021/acs.jpcc.5b01228

Li + Transport and Mechanical Properties of Model Solid Electrolyte Interphases (SEI): Insight from Atomistic Molecular Dynamics Simulations
journal, July 2017

  • Bedrov, Dmitry; Borodin, Oleg; Hooper, Justin B.
  • The Journal of Physical Chemistry C, Vol. 121, Issue 30
  • DOI: 10.1021/acs.jpcc.7b04247

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
journal, January 1996

  • Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian
  • Journal of the American Chemical Society, Vol. 118, Issue 45
  • DOI: 10.1021/ja9621760

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

  • Zhuang, Guorong V.; Xu, Kang; Yang, Hui
  • The Journal of Physical Chemistry B, Vol. 109, Issue 37
  • DOI: 10.1021/jp052474w

Solvation Sheath of Li + in Nonaqueous Electrolytes and Its Implication of Graphite/Electrolyte Interface Chemistry
journal, May 2007

  • Xu, Kang; Lam, Yiufai; Zhang, Sheng S.
  • The Journal of Physical Chemistry C, Vol. 111, Issue 20
  • DOI: 10.1021/jp068691u

Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring
journal, February 2013

  • Jorn, Ryan; Kumar, Revati; Abraham, Daniel P.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 8
  • DOI: 10.1021/jp3102282

Molecular Dynamics Simulations and Experimental Study of Lithium Ion Transport in Dilithium Ethylene Dicarbonate
journal, April 2013

  • Borodin, Oleg; Zhuang, Guorong V.; Ross, Philip N.
  • The Journal of Physical Chemistry C, Vol. 117, Issue 15
  • DOI: 10.1021/jp4000494

Interfacial Structure and Dynamics of the Lithium Alkyl Dicarbonate SEI Components in Contact with the Lithium Battery Electrolyte
journal, July 2014

  • Borodin, Oleg; Bedrov, Dmitry
  • The Journal of Physical Chemistry C, Vol. 118, Issue 32
  • DOI: 10.1021/jp504598n

Syndecan-4 tunes cell mechanics by activating the kindlin-integrin-RhoA pathway
journal, January 2020

  • Chronopoulos, Antonios; Thorpe, Stephen D.; Cortes, Ernesto
  • Nature Materials, Vol. 19, Issue 6
  • DOI: 10.1038/s41563-019-0567-1

Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes
journal, January 2010

  • Leung, Kevin; Budzien, Joanne L.
  • Physical Chemistry Chemical Physics, Vol. 12, Issue 25
  • DOI: 10.1039/b925853a

Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry
journal, January 2016

  • Borodin, Oleg; Olguin, Marco; Ganesh, P.
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 1
  • DOI: 10.1039/c5cp05121e

A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984


Vineyard-like approximations for colloid dynamics
journal, September 2000

  • Yeomans-Reyna, Laura; Acuña-Campa, Heriberto; Medina-Noyola, Magdaleno
  • Physical Review E, Vol. 62, Issue 3
  • DOI: 10.1103/physreve.62.3395

Non-Gaussian nature of glassy dynamics by cage to cage motion
journal, January 2007


Ultrafast Laser Spectroscopy of Electrode/Electrolyte Interfaces
journal, March 2013

  • Syzdek, Jarosław S.; Zorba, Vassilia; Mao, Xianglei
  • ECS Transactions, Vol. 50, Issue 1
  • DOI: 10.1149/05001.0039ecst

Molecular Dynamics Simulations of Lithium Ion Transport through a Model Solid Electrolyte Interphase (SEI) Layer
journal, July 2017

  • Muralidharan, Ajay; Chaudhari, Mangesh; Rempe, Susan
  • ECS Transactions, Vol. 77, Issue 11
  • DOI: 10.1149/07711.1155ecst

tinyMD: A Portable and Scalable Implementation for Pairwise Interactions Simulations
preprint, January 2020


Works referencing / citing this record:

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

  • Liu, Man; Chimtali, Peter J.; Huang, Xue-bin
  • Physical Chemistry Chemical Physics, Vol. 21, Issue 24
  • DOI: 10.1039/c9cp00561g