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Title: A molecular dynamics study of lithium-containing aprotic heterocyclic ionic liquid electrolytes

Authors:
 [1];  [2];  [1]; ORCiD logo [2]
  1. Instituto de Química, Universidade Federal Fluminense–Outeiro de São João Batista, s/n CEP:24020-141, Niterói, RJ, Brazil
  2. Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1423159
Grant/Contract Number:  
AC0206CH11357
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 148 Journal Issue: 19; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Lourenço, Tuanan C., Zhang, Yong, Costa, Luciano T., and Maginn, Edward J. A molecular dynamics study of lithium-containing aprotic heterocyclic ionic liquid electrolytes. United States: N. p., 2018. Web. doi:10.1063/1.5016276.
Lourenço, Tuanan C., Zhang, Yong, Costa, Luciano T., & Maginn, Edward J. A molecular dynamics study of lithium-containing aprotic heterocyclic ionic liquid electrolytes. United States. https://doi.org/10.1063/1.5016276
Lourenço, Tuanan C., Zhang, Yong, Costa, Luciano T., and Maginn, Edward J. Mon . "A molecular dynamics study of lithium-containing aprotic heterocyclic ionic liquid electrolytes". United States. https://doi.org/10.1063/1.5016276.
@article{osti_1423159,
title = {A molecular dynamics study of lithium-containing aprotic heterocyclic ionic liquid electrolytes},
author = {Lourenço, Tuanan C. and Zhang, Yong and Costa, Luciano T. and Maginn, Edward J.},
abstractNote = {},
doi = {10.1063/1.5016276},
journal = {Journal of Chemical Physics},
number = 19,
volume = 148,
place = {United States},
year = {Mon May 21 00:00:00 EDT 2018},
month = {Mon May 21 00:00:00 EDT 2018}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1063/1.5016276

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Cited by: 38 works
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Works referenced in this record:

Ionic-liquid materials for the electrochemical challenges of the future
journal, July 2009

  • Armand, Michel; Endres, Frank; MacFarlane, Douglas R.
  • Nature Materials, Vol. 8, Issue 8, p. 621-629
  • DOI: 10.1038/nmat2448

Development of AMOEBA Force Field for 1,3-Dimethylimidazolium Based Ionic Liquids
journal, June 2014

  • Starovoytov, Oleg N.; Torabifard, Hedieh; Cisneros, G. Andrés
  • The Journal of Physical Chemistry B, Vol. 118, Issue 25
  • DOI: 10.1021/jp503347f

Optimization of parameters for molecular dynamics simulation using smooth particle-mesh Ewald in GROMACS 4.5
journal, April 2011

  • Abraham, Mark J.; Gready, Jill E.
  • Journal of Computational Chemistry, Vol. 32, Issue 9
  • DOI: 10.1002/jcc.21773

The General AMBER Force Field (GAFF) Can Accurately Predict Thermodynamic and Transport Properties of Many Ionic Liquids
journal, April 2015

  • Sprenger, K. G.; Jaeger, Vance W.; Pfaendtner, Jim
  • The Journal of Physical Chemistry B, Vol. 119, Issue 18
  • DOI: 10.1021/acs.jpcb.5b00689

A Combined Theoretical and Experimental Study of the Influence of Different Anion Ratios on Lithium Ion Dynamics in Ionic Liquids
journal, June 2014

  • Lesch, Volker; Jeremias, Sebastian; Moretti, Arianna
  • The Journal of Physical Chemistry B, Vol. 118, Issue 26
  • DOI: 10.1021/jp501075g

Li + Cation Environment, Transport, and Mechanical Properties of the LiTFSI Doped N -Methyl- N -alkylpyrrolidinium + TFSI - Ionic Liquids
journal, August 2006

  • Borodin, Oleg; Smith, Grant D.; Henderson, Wesley
  • The Journal of Physical Chemistry B, Vol. 110, Issue 34
  • DOI: 10.1021/jp061930t

Computational and experimental characterization of a pyrrolidinium-based ionic liquid for electrolyte applications
journal, October 2017

  • Torabifard, Hedieh; Reed, Luke; Berry, Matthew T.
  • The Journal of Chemical Physics, Vol. 147, Issue 16
  • DOI: 10.1063/1.5004680

Ionic liquids and organic ionic plastic crystals utilizing small phosphonium cations
journal, January 2011

  • Armel, Vanessa; Velayutham, David; Sun, Jiazeng
  • Journal of Materials Chemistry, Vol. 21, Issue 21
  • DOI: 10.1039/c1jm10417a

Effect of Cation on Physical Properties and CO 2 Solubility for Phosphonium-Based Ionic Liquids with 2-Cyanopyrrolide Anions
journal, August 2015

  • Seo, Samuel; DeSilva, M. Aruni; Xia, Han
  • The Journal of Physical Chemistry B, Vol. 119, Issue 35
  • DOI: 10.1021/acs.jpcb.5b05733

Investigating the electrochemical windows of ionic liquids
journal, January 2013

  • Hayyan, Maan; Mjalli, Farouq S.; Hashim, Mohd Ali
  • Journal of Industrial and Engineering Chemistry, Vol. 19, Issue 1
  • DOI: 10.1016/j.jiec.2012.07.011

Beyond solvents and electrolytes: Ionic liquids-based advanced functional materials
journal, April 2016


Self‐Consistent Molecular‐Orbital Methods. IX. An Extended Gaussian‐Type Basis for Molecular‐Orbital Studies of Organic Molecules
journal, January 1971

  • Ditchfield, R.; Hehre, W. J.; Pople, J. A.
  • The Journal of Chemical Physics, Vol. 54, Issue 2
  • DOI: 10.1063/1.1674902

Molecular Design of High Capacity, Low Viscosity, Chemically Tunable Ionic Liquids for CO2 Capture
journal, December 2010

  • Gurkan, B.; Goodrich, B. F.; Mindrup, E. M.
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 24, p. 3494-3499
  • DOI: 10.1021/jz101533k

Single particle dynamics in ionic liquids of 1-alkyl-3-methylimidazolium cations
journal, January 2005

  • Urahata, Sérgio M.; Ribeiro, Mauro C. C.
  • The Journal of Chemical Physics, Vol. 122, Issue 2
  • DOI: 10.1063/1.1826035

Computational understanding of Li-ion batteries
journal, March 2016


GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
journal, September 2015


Physical and electrochemical properties of low-viscosity phosphonium ionic liquids as potential electrolytes
journal, September 2007


Electrical Energy Storage for the Grid: A Battery of Choices
journal, November 2011


Insights on the Solubility of CO 2 in 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide from the Microscopic Point of View
journal, June 2013

  • Lourenço, Tuanan C.; Coelho, Mariny F. C.; Ramalho, Teodorico C.
  • Environmental Science & Technology, Vol. 47, Issue 13
  • DOI: 10.1021/es4020986

Two phosphonium ionic liquids with high Li + transport number
journal, January 2015

  • Martins, Vitor L.; Sanchez-Ramirez, Nédher; Ribeiro, Mauro C. C.
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 35
  • DOI: 10.1039/c5cp02799c

Development and testing of a general amber force field
journal, January 2004

  • Wang, Junmei; Wolf, Romain M.; Caldwell, James W.
  • Journal of Computational Chemistry, Vol. 25, Issue 9
  • DOI: 10.1002/jcc.20035

Electrolytes and Interphases in Li-Ion Batteries and Beyond
journal, October 2014


Carbon capture with ionic liquids: overview and progress
journal, January 2012

  • Zhang, Xiangping; Zhang, Xiaochun; Dong, Haifeng
  • Energy & Environmental Science, Vol. 5, Issue 5
  • DOI: 10.1039/c2ee21152a

Structure, Energies, and Vibrational Frequencies of Solvated Li + in Ionic Liquids: Role of Cation Type
journal, December 2015


The influence of cations on lithium ion coordination and transport in ionic liquid electrolytes: a MD simulation study
journal, January 2016

  • Lesch, Volker; Li, Zhe; Bedrov, Dmitry
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 1
  • DOI: 10.1039/c5cp05111h

MD Simulations of the Formation of Stable Clusters in Mixtures of Alkaline Salts and Imidazolium-Based Ionic Liquids
journal, March 2013

  • Méndez-Morales, Trinidad; Carrete, Jesús; Bouzón-Capelo, Silvia
  • The Journal of Physical Chemistry B, Vol. 117, Issue 11
  • DOI: 10.1021/jp312669r

Multiresolution calculation of ionic liquids
journal, December 2014

  • Kirchner, Barbara; Hollóczki, Oldamur; Canongia Lopes, José Nuno
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 5, Issue 2
  • DOI: 10.1002/wcms.1212

A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
journal, October 1993

  • Bayly, Christopher I.; Cieplak, Piotr; Cornell, Wendy
  • The Journal of Physical Chemistry, Vol. 97, Issue 40
  • DOI: 10.1021/j100142a004

Heterogeneous dynamics of ionic liquids from molecular dynamics simulations
journal, November 2008

  • Habasaki, J.; Ngai, K. L.
  • The Journal of Chemical Physics, Vol. 129, Issue 19
  • DOI: 10.1063/1.3005372

Li + Solvation and Transport Properties in Ionic Liquid/Lithium Salt Mixtures: A Molecular Dynamics Simulation Study
journal, October 2012

  • Li, Zhe; Smith, Grant D.; Bedrov, Dmitry
  • The Journal of Physical Chemistry B, Vol. 116, Issue 42
  • DOI: 10.1021/jp3052246

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

Canonical sampling through velocity rescaling
journal, January 2007

  • Bussi, Giovanni; Donadio, Davide; Parrinello, Michele
  • The Journal of Chemical Physics, Vol. 126, Issue 1
  • DOI: 10.1063/1.2408420

The importance of transport property studies for battery electrolytes: revisiting the transport properties of lithium–N-methyl-N-propylpyrrolidinium bis(fluorosulfonyl)imide mixtures
journal, January 2017

  • Rüther, Thomas; Kanakubo, Mitsuhiro; Best, Adam S.
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 16
  • DOI: 10.1039/c7cp01272a

Physicochemical and Electrochemical Properties of Ionic Liquids Containing Aprotic Heterocyclic Anions Doped With Lithium Salts
journal, January 2013

  • Shi, Chaojun; Quiroz-Guzman, Mauricio; DeSilva, Aruni
  • Journal of The Electrochemical Society, Vol. 160, Issue 9
  • DOI: 10.1149/2.116309jes

Molecular dynamics with coupling to an external bath
journal, October 1984

  • Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.
  • The Journal of Chemical Physics, Vol. 81, Issue 8
  • DOI: 10.1063/1.448118

Recent Advances in Electrolytes for Lithium-Sulfur Batteries
journal, April 2015

  • Zhang, Shiguo; Ueno, Kazuhide; Dokko, Kaoru
  • Advanced Energy Materials, Vol. 5, Issue 16
  • DOI: 10.1002/aenm.201500117

Mechanisms of Magnesium Ion Transport in Pyrrolidinium Bis(trifluoromethanesulfonyl)imide-Based Ionic Liquid Electrolytes
journal, November 2014

  • Jeremias, Sebastian; Giffin, Guinevere A.; Moretti, Arianna
  • The Journal of Physical Chemistry C, Vol. 118, Issue 49
  • DOI: 10.1021/jp5071506

Lithium-ion batteries. A look into the future
journal, January 2011

  • Scrosati, Bruno; Hassoun, Jusef; Sun, Yang-Kook
  • Energy & Environmental Science, Vol. 4, Issue 9
  • DOI: 10.1039/c1ee01388b

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

Electrochemical and physicochemical properties of small phosphonium cation ionic liquid electrolytes with high lithium salt content
journal, January 2015

  • Girard, G. M. A.; Hilder, M.; Zhu, H.
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 14
  • DOI: 10.1039/c5cp00205b

Physicochemical Properties of Three Ionic Liquids Containing a Tetracyanoborate Anion and Their Lithium Salt Mixtures
journal, July 2014

  • Sanchez-Ramirez, Nédher; Martins, Vitor L.; Ando, Rômulo A.
  • The Journal of Physical Chemistry B, Vol. 118, Issue 29
  • DOI: 10.1021/jp505051v

Safer Electrolytes for Lithium-Ion Batteries: State of the Art and Perspectives
journal, June 2015

  • Kalhoff, Julian; Eshetu, Gebrekidan Gebresilassie; Bresser, Dominic
  • ChemSusChem, Vol. 8, Issue 13
  • DOI: 10.1002/cssc.201500284

Quantum and Classical Molecular Dynamics of Ionic Liquid Electrolytes for Na/Li-based Batteries: Molecular Origins of the Conductivity Behavior
journal, June 2016

  • Vicent-Luna, Jose Manuel; Ortiz-Roldan, Jose Manuel; Hamad, Said
  • ChemPhysChem, Vol. 17, Issue 16
  • DOI: 10.1002/cphc.201600285

Lithium batteries: Status, prospects and future
journal, May 2010


PACKMOL: A package for building initial configurations for molecular dynamics simulations
journal, October 2009

  • Martínez, L.; Andrade, R.; Birgin, E. G.
  • Journal of Computational Chemistry, Vol. 30, Issue 13
  • DOI: 10.1002/jcc.21224

A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids
journal, August 2012

  • Zhang, Yong; Maginn, Edward J.
  • The Journal of Physical Chemistry B, Vol. 116, Issue 33
  • DOI: 10.1021/jp3037999

Effect of ion structure on conductivity in lithium-doped ionic liquid electrolytes: A molecular dynamics study
journal, September 2013

  • Liu, Hongjun; Maginn, Edward
  • The Journal of Chemical Physics, Vol. 139, Issue 11
  • DOI: 10.1063/1.4821155

Computational and Experimental Investigation of Li-Doped Ionic Liquid Electrolytes: [pyr14][TFSI], [pyr13][FSI], and [EMIM][BF 4 ]
journal, September 2014

  • Haskins, Justin B.; Bennett, William R.; Wu, James J.
  • The Journal of Physical Chemistry B, Vol. 118, Issue 38
  • DOI: 10.1021/jp5061705

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids
journal, August 2009

  • Borodin, Oleg
  • The Journal of Physical Chemistry B, Vol. 113, Issue 33
  • DOI: 10.1021/jp905220k

Application of Ionic Liquids to Energy Storage and Conversion Materials and Devices
journal, January 2017


Electrical energy storage for transportation—approaching the limits of, and going beyond, lithium-ion batteries
journal, January 2012

  • Thackeray, Michael M.; Wolverton, Christopher; Isaacs, Eric D.
  • Energy & Environmental Science, Vol. 5, Issue 7
  • DOI: 10.1039/c2ee21892e

TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories
journal, July 2011

  • Brehm, Martin; Kirchner, Barbara
  • Journal of Chemical Information and Modeling, Vol. 51, Issue 8
  • DOI: 10.1021/ci200217w

The effect of lithium salt doping on the nanostructure of ionic liquids
journal, January 2015

  • Aguilera, Luis; Völkner, Johannes; Labrador, Ana
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 40
  • DOI: 10.1039/c5cp03825a

Liquid Structure of and Li + Ion Solvation in Bis(trifluoromethanesulfonyl)amide Based Ionic Liquids Composed of 1-Ethyl-3-methylimidazolium and N -Methyl- N -propylpyrrolidinium Cations
journal, October 2011

  • Umebayashi, Yasuhiro; Hamano, Hiroshi; Seki, Shiro
  • The Journal of Physical Chemistry B, Vol. 115, Issue 42
  • DOI: 10.1021/jp2072827

Phase Transitions, Decomposition Temperatures, Viscosities, and Densities of Phosphonium, Ammonium, and Imidazolium Ionic Liquids with Aprotic Heterocyclic Anions
journal, July 2016

  • Fillion, Joseph J.; Xia, Han; Desilva, M. Aruni
  • Journal of Chemical & Engineering Data, Vol. 61, Issue 8
  • DOI: 10.1021/acs.jced.6b00269

Combined Application of High-Field Diffusion NMR and Molecular Dynamics Simulations To Study Dynamics in a Mixture of Carbon Dioxide and an Imidazolium-Based Ionic Liquid
journal, July 2012

  • Hazelbaker, Eric D.; Budhathoki, Samir; Katihar, Aakanksha
  • The Journal of Physical Chemistry B, Vol. 116, Issue 30
  • DOI: 10.1021/jp304528d

Spectroscopic Identification of the Lithium Ion Transporting Species in LiTFSI-Doped Ionic Liquids
journal, January 2009

  • Lassègues, Jean-Claude; Grondin, Joseph; Aupetit, Christian
  • The Journal of Physical Chemistry A, Vol. 113, Issue 1
  • DOI: 10.1021/jp806124w