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

Muralidharan, Ajay; Chaudhari, Mangesh I.; Pratt, Lawrence R.; Rempe, Susan B.

doi:10.1038/s41598-018-28869-x

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

Journal Article · Mon Jul 16 00:00:00 EDT 2018 · Scientific Reports

DOI:https://doi.org/10.1038/s41598-018-28869-x· OSTI ID:1465386

^[1]; Chaudhari, Mangesh I. ^[2]; Pratt, Lawrence R. ^[1]; ^[2]

Tulane Univ., New Orleans, LA (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

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.

View Accepted Manuscript (DOE)

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

Alternate ID(s):: OSTI ID: 1770789

Report Number(s):: SAND--2018-8621J; 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

References (32)

A Computational Exercise Illustrating Molecular Vibrations and Normal Modes Rempe, Susan B.; J�Nsson, Hannes The Chemical Educator, Vol. 3, Issue 4 https://doi.org/10.1007/s00897980231a	journal	August 1998
A generalization of vineyard's convolution approximation Stecki, J.; Narbutowicz, M. A. Chemical Physics Letters, Vol. 5, Issue 6 https://doi.org/10.1016/0009-2614(70)85162-4	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 Kim, Sang-Pil; Duin, Adri C. T. van; Shenoy, Vivek B. Journal of Power Sources, Vol. 196, Issue 20 https://doi.org/10.1016/j.jpowsour.2011.05.061	journal	October 2011
Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion Chaudhari, Mangesh I.; Nair, Jijeesh R.; Pratt, Lawrence R. Journal of Chemical Theory and Computation, Vol. 12, Issue 12 https://doi.org/10.1021/acs.jctc.6b00824	journal	November 2016
Effect of the Electrolyte Composition on SEI Reactions at Si Anodes of Li-Ion Batteries Martinez de la Hoz, Julibeth M.; Soto, Fernando A.; Balbuena, Perla B. The Journal of Physical Chemistry C, Vol. 119, Issue 13 https://doi.org/10.1021/acs.jpcc.5b01228	journal	March 2015
Li ⁺ Transport and Mechanical Properties of Model Solid Electrolyte Interphases (SEI): Insight from Atomistic Molecular Dynamics Simulations Bedrov, Dmitry; Borodin, Oleg; Hooper, Justin B. The Journal of Physical Chemistry C, Vol. 121, Issue 30 https://doi.org/10.1021/acs.jpcc.7b04247	journal	July 2017
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian Journal of the American Chemical Society, Vol. 118, Issue 45 https://doi.org/10.1021/ja9621760	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 Zhuang, Guorong V.; Xu, Kang; Yang, Hui The Journal of Physical Chemistry B, Vol. 109, Issue 37 https://doi.org/10.1021/jp052474w	journal	September 2005
Solvation Sheath of Li ⁺ in Nonaqueous Electrolytes and Its Implication of Graphite/Electrolyte Interface Chemistry Xu, Kang; Lam, Yiufai; Zhang, Sheng S. The Journal of Physical Chemistry C, Vol. 111, Issue 20 https://doi.org/10.1021/jp068691u	journal	May 2007
Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring Jorn, Ryan; Kumar, Revati; Abraham, Daniel P. The Journal of Physical Chemistry C, Vol. 117, Issue 8 https://doi.org/10.1021/jp3102282	journal	February 2013
Molecular Dynamics Simulations and Experimental Study of Lithium Ion Transport in Dilithium Ethylene Dicarbonate Borodin, Oleg; Zhuang, Guorong V.; Ross, Philip N. The Journal of Physical Chemistry C, Vol. 117, Issue 15 https://doi.org/10.1021/jp4000494	journal	April 2013
Interfacial Structure and Dynamics of the Lithium Alkyl Dicarbonate SEI Components in Contact with the Lithium Battery Electrolyte Borodin, Oleg; Bedrov, Dmitry The Journal of Physical Chemistry C, Vol. 118, Issue 32 https://doi.org/10.1021/jp504598n	journal	July 2014
Syndecan-4 tunes cell mechanics by activating the kindlin-integrin-RhoA pathway Chronopoulos, Antonios; Thorpe, Stephen D.; Cortes, Ernesto Nature Materials, Vol. 19, Issue 6 https://doi.org/10.1038/s41563-019-0567-1	journal	January 2020
Ab initio molecular dynamics simulations of the initial stages of solid–electrolyte interphase formation on lithium ion battery graphitic anodes Leung, Kevin; Budzien, Joanne L. Physical Chemistry Chemical Physics, Vol. 12, Issue 25 https://doi.org/10.1039/b925853a	journal	January 2010
Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry Borodin, Oleg; Olguin, Marco; Ganesh, P. Physical Chemistry Chemical Physics, Vol. 18, Issue 1 https://doi.org/10.1039/c5cp05121e	journal	January 2016
A molecular dynamics method for simulations in the canonical ensemble Nosé, Shūichi Molecular Physics, Vol. 52, Issue 2 https://doi.org/10.1080/00268978400101201	journal	June 1984
Vineyard-like approximations for colloid dynamics Yeomans-Reyna, Laura; Acuña-Campa, Heriberto; Medina-Noyola, Magdaleno Physical Review E, Vol. 62, Issue 3 https://doi.org/10.1103/physreve.62.3395	journal	September 2000
Non-Gaussian nature of glassy dynamics by cage to cage motion Vorselaars, Bart; Lyulin, Alexey V.; Karatasos, K. Physical Review E, Vol. 75, Issue 1 https://doi.org/10.1103/physreve.75.011504	journal	January 2007
Ultrafast Laser Spectroscopy of Electrode/Electrolyte Interfaces Syzdek, Jarosław S.; Zorba, Vassilia; Mao, Xianglei ECS Transactions, Vol. 50, Issue 1 https://doi.org/10.1149/05001.0039ecst	journal	March 2013
Molecular Dynamics Simulations of Lithium Ion Transport through a Model Solid Electrolyte Interphase (SEI) Layer Muralidharan, Ajay; Chaudhari, Mangesh; Rempe, Susan ECS Transactions, Vol. 77, Issue 11 https://doi.org/10.1149/07711.1155ecst	journal	July 2017
tinyMD: A Portable and Scalable Implementation for Pairwise Interactions Simulations Machado, Rafael Ravedutti L.; Schmitt, Jonas; Eibl, Sebastian arXiv https://doi.org/10.48550/arxiv.2009.07400	preprint	January 2020
GROMACS: Fast, flexible, and free Van Der Spoel, David; Lindahl, Erik; Hess, Berk Journal of Computational Chemistry, Vol. 26, Issue 16 https://doi.org/10.1002/jcc.20291	journal	January 2005
Stability of Solid Electrolyte Interphase Components on Lithium Metal and Reactive Anode Material Surfaces Leung, Kevin; Soto, Fernando; Hankins, Kie The Journal of Physical Chemistry C, Vol. 120, Issue 12 https://doi.org/10.1021/acs.jpcc.5b11719	journal	March 2016
Stable silicon-ionic liquid interface for next-generation lithium-ion batteries Piper, Daniela Molina; Evans, Tyler; Leung, Kevin Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7230	journal	February 2015
Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry Borodin, Oleg; Olguin, Marco; Ganesh, P. Physical Chemistry Chemical Physics, Vol. 18, Issue 1 https://doi.org/10.1039/C5CP05121E	journal	January 2016
Polymorphic transitions in single crystals: A new molecular dynamics method Parrinello, M.; Rahman, A. Journal of Applied Physics, Vol. 52, Issue 12 https://doi.org/10.1063/1.328693	journal	December 1981
Ultrafast laser induced breakdown spectroscopy of electrode/electrolyte interfaces Zorba, Vassilia; Syzdek, Jaroslaw; Mao, Xianglei Applied Physics Letters, Vol. 100, Issue 23 https://doi.org/10.1063/1.4724203	journal	June 2012
A molecular dynamics method for simulations in the canonical ensemble NosÉ, SH[Ubar]ICHI Molecular Physics, Vol. 100, Issue 1 https://doi.org/10.1080/00268970110089108	journal	January 2002
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Vineyard-like approximations for colloid dynamics Yeomans-Reyna, Laura; Acuña-Campa, Heriberto; Medina-Noyola, Magdaleno Physical Review E, Vol. 62, Issue 3 https://doi.org/10.1103/PhysRevE.62.3395	journal	September 2000
Non-Gaussian nature of glassy dynamics by cage to cage motion Vorselaars, Bart; Lyulin, Alexey V.; Karatasos, K. Physical Review E, Vol. 75, Issue 1 https://doi.org/10.1103/PhysRevE.75.011504	journal	January 2007
Ab initio Molecular Dynamics Simulations of the Initial Stages of Solid-electrolyte Interphase Formation on Lithium Ion Battery Graphitic Anodes Leung, Kevin; Budzien, Joanne arXiv https://doi.org/10.48550/arxiv.1009.4154	text	January 2010

Cited By (1)

Structures and dynamic properties of the LiPF 6 electrolytic solution under electric fields – a theoretical study Liu, Man; Chimtali, Peter J.; Huang, Xue-bin Physical Chemistry Chemical Physics, Vol. 21, Issue 24 https://doi.org/10.1039/c9cp00561g	journal	January 2019

Similar Records

Computational Exploration of the Li-Electrode|Electrolyte Interface in the Presence of a Nanometer Thick Solid-Electrolyte Interphase Layer [Computational exploration of the Li-electrode|electrolyte interface complicated by a nanometer thin solid-electrolyte interphase (SEI) layer]

Journal Article · Fri Sep 30 00:00:00 EDT 2016 · Accounts of Chemical Research · OSTI ID:1338679

Effects of Solid Electrolyte Interphase Components on the Reduction of LiFSI over Lithium Metal

Journal Article · Mon May 04 00:00:00 EDT 2020 · ChemPhysChem · OSTI ID:1838692

Silicon Solid Electrolyte Interphase (SEI) of Lithium Ion Battery Characterized by Microscopy and Spectroscopy

Journal Article · Wed Jun 19 00:00:00 EDT 2013 · Journal of Physical Chemistry. C · OSTI ID:1392670

Related Subjects

25 ENERGY STORAGE

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

Citation Formats

References (32)

Cited By (1)

Similar Records

Related Subjects