Molecular Dynamics of Lithium Ion Transport in a Model Solid Electrolyte Interphase
Abstract
Abstract not provided.
- Authors:
-
- Tulane Univ., New Orleans, LA (United States)
- 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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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
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
- Kim, Sang-Pil; Duin, Adri C. T. van; Shenoy, Vivek B.
- Journal of Power Sources, Vol. 196, Issue 20
A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984
- Nosé, Shūichi
- Molecular Physics, Vol. 52, Issue 2
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
A generalization of vineyard's convolution approximation
journal, May 1970
- Stecki, J.; Narbutowicz, M. A.
- Chemical Physics Letters, Vol. 5, Issue 6
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
GROMACS: Fast, flexible, and free
journal, January 2005
- Van Der Spoel, David; Lindahl, Erik; Hess, Berk
- Journal of Computational Chemistry, Vol. 26, Issue 16
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
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
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
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
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
Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985
- Hoover, William G.
- Physical Review A, Vol. 31, Issue 3
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
A Computational Exercise Illustrating Molecular Vibrations and Normal Modes
journal, August 1998
- Rempe, Susan B.; J�Nsson, Hannes
- The Chemical Educator, Vol. 3, Issue 4
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
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
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
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
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
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
A molecular dynamics method for simulations in the canonical ensemble
journal, January 2002
- NosÉ, SH[Ubar]ICHI
- Molecular Physics, Vol. 100, Issue 1
Ab initio Molecular Dynamics Simulations of the Initial Stages of Solid-electrolyte Interphase Formation on Lithium Ion Battery Graphitic Anodes
text, January 2010
- Leung, Kevin; Budzien, Joanne
- arXiv
A Computational Exercise Illustrating Molecular Vibrations and Normal Modes
journal, August 1998
- Rempe, Susan B.; J�Nsson, Hannes
- The Chemical Educator, Vol. 3, Issue 4
A generalization of vineyard's convolution approximation
journal, May 1970
- Stecki, J.; Narbutowicz, M. A.
- Chemical Physics Letters, Vol. 5, Issue 6
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
- Kim, Sang-Pil; Duin, Adri C. T. van; Shenoy, Vivek B.
- Journal of Power Sources, Vol. 196, Issue 20
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
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
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
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
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
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
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
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
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
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
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
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
A molecular dynamics method for simulations in the canonical ensemble
journal, June 1984
- Nosé, Shūichi
- Molecular Physics, Vol. 52, Issue 2
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
Non-Gaussian nature of glassy dynamics by cage to cage motion
journal, January 2007
- Vorselaars, Bart; Lyulin, Alexey V.; Karatasos, K.
- Physical Review E, Vol. 75, Issue 1
Ultrafast Laser Spectroscopy of Electrode/Electrolyte Interfaces
journal, March 2013
- Syzdek, Jarosław S.; Zorba, Vassilia; Mao, Xianglei
- ECS Transactions, Vol. 50, Issue 1
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
tinyMD: A Portable and Scalable Implementation for Pairwise Interactions Simulations
preprint, January 2020
- Machado, Rafael Ravedutti L.; Schmitt, Jonas; Eibl, Sebastian
- arXiv
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