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Title: Infrared Spectroscopy of Li+ Solvation in EmimBF4 and in Propylene Carbonate: Ab Initio Molecular Dynamics and Experiment

Abstract

Infrared (IR) spectra of solutions of the lithium salt LiBF4 in the ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate (EmimBF4) and in the organic solvent propylene carbonate (PC) are studied via infrared spectroscopy and ab initio molecular dynamics (AIMD) simulations. The measurements show that the major effects of LiBF4 in both solutions, compared to their neat counterparts, are the appearance of a new broad band in the 300-450 cm-1 frequency region and a broadening of the IR structure in the 900-1200 cm-1 region with the development of a new peak at 980 cm-1. Computational analysis indicates that hindered translational motions of Li+ in its solvation cage are mainly responsible for the former, while the latter is due to Li+-induced structural changes and accompanying vibrational frequency shifts of constituent ions and molecules of the solutions. In addition, molecular motions in these and lower frequency regions are generally correlated, disclosing the collective nature of the vibrational dynamics, which involve multiple ions/molecules. Herein, detailed analysis of these features via AIMD simulations of the spectrum and its components arising from auto- and cross-correlations of motions of constituent molecular species, combined with generalized normal modes of the solutions and normal modes of small Li+-containing clusters, is presented. Furthermore,more » other minor spectral changes caused by the lithium salt as well as the interaction-induced effect on IR spectra are also discussed.« less

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [1]
+ Show Author Affiliations
  1. Carnegie Mellon Univ., Pittsburgh, PA (United States)
  2. Pennsylvania State Univ., University Park, PA (United States)
Publication Date:
Research Org.:
Pennsylvania State Univ., University Park, PA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
OSTI Identifier:
1906123
Grant/Contract Number:  
SC0019200; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B
Additional Journal Information:
Journal Volume: 126; Journal Issue: 46; Related Information: supporting information (https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.2c06326/suppl_file/jp2c06326_si_001.pdf); Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 97 MATHEMATICS AND COMPUTING; Infrared spectroscopy; computer simulations; ab initio molecular dynamics; lithium; ionic liquid; propylene carbonate; electrolyte

Citation Formats

Yan, Fangyong, Mukherjee, Kallol, Maroncelli, Mark, and Kim, Hyung J. Infrared Spectroscopy of Li+ Solvation in EmimBF4 and in Propylene Carbonate: Ab Initio Molecular Dynamics and Experiment. United States: N. p., 2022. Web. doi:10.1021/acs.jpcb.2c06326.
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Yan, Fangyong, Mukherjee, Kallol, Maroncelli, Mark, & Kim, Hyung J. Infrared Spectroscopy of Li+ Solvation in EmimBF4 and in Propylene Carbonate: Ab Initio Molecular Dynamics and Experiment. United States. https://doi.org/10.1021/acs.jpcb.2c06326
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Yan, Fangyong, Mukherjee, Kallol, Maroncelli, Mark, and Kim, Hyung J. Thu . "Infrared Spectroscopy of Li+ Solvation in EmimBF4 and in Propylene Carbonate: Ab Initio Molecular Dynamics and Experiment". United States. https://doi.org/10.1021/acs.jpcb.2c06326. https://www.osti.gov/servlets/purl/1906123.
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@article{osti_1906123,
title = {Infrared Spectroscopy of Li+ Solvation in EmimBF4 and in Propylene Carbonate: Ab Initio Molecular Dynamics and Experiment},
author = {Yan, Fangyong and Mukherjee, Kallol and Maroncelli, Mark and Kim, Hyung J.},
abstractNote = {Infrared (IR) spectra of solutions of the lithium salt LiBF4 in the ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate (EmimBF4) and in the organic solvent propylene carbonate (PC) are studied via infrared spectroscopy and ab initio molecular dynamics (AIMD) simulations. The measurements show that the major effects of LiBF4 in both solutions, compared to their neat counterparts, are the appearance of a new broad band in the 300-450 cm-1 frequency region and a broadening of the IR structure in the 900-1200 cm-1 region with the development of a new peak at 980 cm-1. Computational analysis indicates that hindered translational motions of Li+ in its solvation cage are mainly responsible for the former, while the latter is due to Li+-induced structural changes and accompanying vibrational frequency shifts of constituent ions and molecules of the solutions. In addition, molecular motions in these and lower frequency regions are generally correlated, disclosing the collective nature of the vibrational dynamics, which involve multiple ions/molecules. Herein, detailed analysis of these features via AIMD simulations of the spectrum and its components arising from auto- and cross-correlations of motions of constituent molecular species, combined with generalized normal modes of the solutions and normal modes of small Li+-containing clusters, is presented. Furthermore, other minor spectral changes caused by the lithium salt as well as the interaction-induced effect on IR spectra are also discussed.},
doi = {10.1021/acs.jpcb.2c06326},
journal = {Journal of Physical Chemistry. B},
number = 46,
volume = 126,
place = {United States},
year = {Thu Nov 03 00:00:00 EDT 2022},
month = {Thu Nov 03 00:00:00 EDT 2022}
}
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Works referenced in this record:

Modeling Ionic Liquids Using a Systematic All-Atom Force Field
journal, February 2004

  • Canongia Lopes, José N.; Deschamps, Johnny; Pádua, Agílio A. H.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 6
  • DOI: 10.1021/jp0362133

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Computational Study of Room Temperature Molten Salts Composed by 1-Alkyl-3-methylimidazolium CationsForce-Field Proposal and Validation
journal, November 2002

  • de Andrade, Jones; Böes, Elvis S.; Stassen, Hubert
  • The Journal of Physical Chemistry B, Vol. 106, Issue 51
  • DOI: 10.1021/jp0216629

Infrared (attenuated total reflection) study of propylene carbonate solutions containing lithium and sodium perchlorate
journal, May 2006

  • Brooksby, Paula A.; Fawcett, W. Ronald
  • Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 64, Issue 2
  • DOI: 10.1016/j.saa.2005.07.033

X-Ray absorption spectroscopy of LiBF 4 in propylene carbonate: a model lithium ion battery electrolyte
journal, January 2014

  • Smith, Jacob W.; Lam, Royce K.; Sheardy, Alex T.
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 43
  • DOI: 10.1039/C4CP03240C

Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988

Microscopic Structure and Dynamics of LiBF 4 Solutions in Cyclic and Linear Carbonates
journal, December 2011

  • Postupna, O. O.; Kolesnik, Y. V.; Kalugin, O. N.
  • The Journal of Physical Chemistry B, Vol. 115, Issue 49
  • DOI: 10.1021/jp206006m

Solvation Structure and Dynamics of the Lithium Ion in Organic Carbonate-Based Electrolytes: A Time-Dependent Infrared Spectroscopy Study
journal, October 2016

  • Fulfer, Kristen D.; Kuroda, Daniel G.
  • The Journal of Physical Chemistry C, Vol. 120, Issue 42
  • DOI: 10.1021/acs.jpcc.6b08607

Strain fluctuations and elastic constants
journal, March 1982

  • Parrinello, M.; Rahman, A.
  • The Journal of Chemical Physics, Vol. 76, Issue 5
  • DOI: 10.1063/1.443248

Role of Mixed Solvation and Ion Pairing in the Solution Structure of Lithium Ion Battery Electrolytes
journal, June 2015

  • Seo, Daniel M.; Reininger, Stefanie; Kutcher, Mary
  • The Journal of Physical Chemistry C, Vol. 119, Issue 25
  • DOI: 10.1021/acs.jpcc.5b03694

The Cation–Anion Interaction in Ionic Liquids Probed by Far-Infrared Spectroscopy
journal, May 2008

  • Fumino, Koichi; Wulf, Alexander; Ludwig, Ralf
  • Angewandte Chemie International Edition, Vol. 47, Issue 20
  • DOI: 10.1002/anie.200705736

Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides †
journal, July 2001

  • Kaminski, George A.; Friesner, Richard A.; Tirado-Rives, Julian
  • The Journal of Physical Chemistry B, Vol. 105, Issue 28
  • DOI: 10.1021/jp003919d

A study of the Li/Li+ couple in DMC and PC solvents
journal, March 1999

Theoretical study of interactions of a Li + (CF 3 SO 2 ) 2 N − ion pair with CR 3 (OCR 2 CR 2 ) n OCR 3 (R = H or F)
journal, January 2016

  • Abroshan, Hadi; Dhumal, Nilesh R.; Shim, Youngseon
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 9
  • DOI: 10.1039/C6CP00139D

Vibrational Spectroscopy of Ionic Liquids
journal, January 2017

Simulating the vibrational spectra of ionic liquid systems: 1-Ethyl-3-methylimidazolium acetate and its mixtures
journal, July 2014

  • Thomas, Martin; Brehm, Martin; Hollóczki, Oldamur
  • The Journal of Chemical Physics, Vol. 141, Issue 2
  • DOI: 10.1063/1.4887082

Modeling Ionic Liquids Using a Systematic All-Atom Force Field
journal, July 2004

  • Canongia Lopes, José N.; Deschamps, Johnny; Pádua, Agílio A. H.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 30
  • DOI: 10.1021/jp0476996

Maximally localized generalized Wannier functions for composite energy bands
journal, November 1997

Dielectric Relaxation, Ion Conductivity, Solvent Rotation, and Solvation Dynamics in a Room-Temperature Ionic Liquid
journal, August 2008

  • Shim, Youngseon; Kim, Hyung J.
  • The Journal of Physical Chemistry B, Vol. 112, Issue 35
  • DOI: 10.1021/jp802595r

TRAVIS—A free analyzer for trajectories from molecular simulation
journal, April 2020

  • Brehm, M.; Thomas, M.; Gehrke, S.
  • The Journal of Chemical Physics, Vol. 152, Issue 16
  • DOI: 10.1063/5.0005078

Structures of Ionic Liquids with Different Anions Studied by Infrared Vibration Spectroscopy
journal, April 2008

  • Jeon, Yoonnam; Sung, Jaeho; Seo, Choongwon
  • The Journal of Physical Chemistry B, Vol. 112, Issue 15
  • DOI: 10.1021/jp7120752

Generalized Normal Coordinates for the Vibrational Analysis of Molecular Dynamics Simulations
journal, June 2011

  • Mathias, Gerald; Baer, Marcel D.
  • Journal of Chemical Theory and Computation, Vol. 7, Issue 7
  • DOI: 10.1021/ct2001304

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

Investigation of very fast motions in electrolyte solutions by far infrared spectroscopy
journal, November 1990

  • Guillot, Bertrand; Marteau, Philippe; Obriot, Jacques
  • The Journal of Chemical Physics, Vol. 93, Issue 9
  • DOI: 10.1063/1.458986

Efficient solution of Poisson’s equation with free boundary conditions
journal, August 2006

  • Genovese, Luigi; Deutsch, Thierry; Neelov, Alexey
  • The Journal of Chemical Physics, Vol. 125, Issue 7
  • DOI: 10.1063/1.2335442

Application of Density Functional Theory and Vibrational Spectroscopy Toward the Rational Design of Ionic Liquids
journal, January 2007

  • Katsyuba, Sergey A.; Zvereva, Elena E.; Vidiš, Ana
  • The Journal of Physical Chemistry A, Vol. 111, Issue 2
  • DOI: 10.1021/jp064610i

Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries
journal, October 2004

Ion-Pair Formation in the Ionic Liquid 1-Ethyl-3-methylimidazolium Bis(triflyl)imide as a Function of Temperature and Concentration
journal, September 2006

  • Köddermann, Thorsten; Wertz, Christiane; Heintz, Andreas
  • ChemPhysChem, Vol. 7, Issue 9
  • DOI: 10.1002/cphc.200600034

Structures of ionic liquid–water mixtures investigated by IR and NMR spectroscopy
journal, January 2014

  • Cha, Seoncheol; Ao, Mingqi; Sung, Woongmo
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 20
  • DOI: 10.1039/C4CP00589A

Ab Initio Simulations and Electronic Structure of Lithium-Doped Ionic Liquids: Structure, Transport, and Electrochemical Stability
journal, November 2015

  • Haskins, Justin B.; Bauschlicher, Charles W.; Lawson, John W.
  • The Journal of Physical Chemistry B, Vol. 119, Issue 46
  • DOI: 10.1021/acs.jpcb.5b06951

General and efficient algorithms for obtaining maximally localized Wannier functions
journal, April 2000

Spectroscopic Measurements of Ionic Association in Solutions of LiPF 6
journal, August 2005

  • Burba, Christopher M.; Frech, Roger
  • The Journal of Physical Chemistry B, Vol. 109, Issue 31
  • DOI: 10.1021/jp058045f

Theory of polarization of crystalline solids
journal, January 1993

Accurate Static and Dynamic Properties of Liquid Electrolytes for Li-Ion Batteries from ab initio Molecular Dynamics
journal, March 2011

  • Ganesh, P.; Jiang, De-en; Kent, P. R. C.
  • The Journal of Physical Chemistry B, Vol. 115, Issue 12
  • DOI: 10.1021/jp2003529

Efficient and accurate three-dimensional Poisson solver for surface problems
journal, August 2007

  • Genovese, Luigi; Deutsch, Thierry; Goedecker, Stefan
  • The Journal of Chemical Physics, Vol. 127, Issue 5
  • DOI: 10.1063/1.2754685

Commercialization of Lithium Battery Technologies for Electric Vehicles
journal, June 2019

  • Zeng, Xiaoqiao; Li, Matthew; Abd El‐Hady, Deia
  • Advanced Energy Materials, Vol. 9, Issue 27
  • DOI: 10.1002/aenm.201900161

A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

  • Nosé, Shuichi
  • The Journal of Chemical Physics, Vol. 81, Issue 1
  • DOI: 10.1063/1.447334

Lithium-ion batteries: outlook on present, future, and hybridized technologies
journal, January 2019

  • Kim, Taehoon; Song, Wentao; Son, Dae-Yong
  • Journal of Materials Chemistry A, Vol. 7, Issue 7
  • DOI: 10.1039/C8TA10513H

Energy applications of ionic liquids
journal, January 2014

  • MacFarlane, Douglas R.; Tachikawa, Naoki; Forsyth, Maria
  • Energy Environ. Sci., Vol. 7, Issue 1
  • DOI: 10.1039/C3EE42099J

Molecular Interactions in 1-Ethyl-3-methylimidazolium Acetate Ion Pair: A Density Functional Study
journal, September 2009

  • Dhumal, Nilesh R.; Kim, Hyung J.; Kiefer, Johannes
  • The Journal of Physical Chemistry A, Vol. 113, Issue 38
  • DOI: 10.1021/jp907394v

The Li-Ion Rechargeable Battery: A Perspective
journal, January 2013

  • Goodenough, John B.; Park, Kyu-Sung
  • Journal of the American Chemical Society, Vol. 135, Issue 4
  • DOI: 10.1021/ja3091438

The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations
journal, December 1999

  • Lippert, Gerald; Hutter, Jürg; Parrinello, Michele
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 103, Issue 2
  • DOI: 10.1007/s002140050523

Macroscopic polarization in crystalline dielectrics: the geometric phase approach
journal, July 1994

Terahertz and Infrared Spectroscopy of Room-Temperature Imidazolium-Based Ionic Liquids
journal, December 2015

  • Yamada, Toshiki; Tominari, Yukihiro; Tanaka, Shukichi
  • The Journal of Physical Chemistry B, Vol. 119, Issue 51
  • DOI: 10.1021/acs.jpcb.5b09101

Structure and Nanostructure in Ionic Liquids
journal, June 2015

  • Hayes, Robert; Warr, Gregory G.; Atkin, Rob
  • Chemical Reviews, Vol. 115, Issue 13
  • DOI: 10.1021/cr500411q

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

Ethylene Carbonate−Li + :  A Theoretical Study of Structural and Vibrational Properties in Gas and Liquid Phases
journal, February 2004

  • Masia, Marco; Probst, Michael; Rey, Rossend
  • The Journal of Physical Chemistry B, Vol. 108, Issue 6
  • DOI: 10.1021/jp036673w

General Trend of a Negative Li Effective Charge in Ionic Liquid Electrolytes
journal, April 2019

  • Molinari, Nicola; Mailoa, Jonathan P.; Kozinsky, Boris
  • The Journal of Physical Chemistry Letters, Vol. 10, Issue 10
  • DOI: 10.1021/acs.jpclett.9b00798

Maximally localized Wannier functions for simulations with supercells of general symmetry
journal, April 1999

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations
journal, May 2020

  • Kühne, Thomas D.; Iannuzzi, Marcella; Del Ben, Mauro
  • The Journal of Chemical Physics, Vol. 152, Issue 19
  • DOI: 10.1063/5.0007045

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

Far-Infrared Spectroscopy of the Poly(ethylene oxide)x−LiCF3SO3 System
journal, June 2002

  • Seneviratne, Varuni; Furneaux, J. E.; Frech, Roger
  • Macromolecules, Vol. 35, Issue 16
  • DOI: 10.1021/ma012102v

Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF 6
journal, February 2009

  • Borodin, Oleg; Smith, Grant D.
  • The Journal of Physical Chemistry B, Vol. 113, Issue 6
  • DOI: 10.1021/jp809614h

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988

FTIR spectroscopic study of Li+ solvation in the solutions of LiBF4 in propylene carbonate, dimethyl sulfoxide, and their mixtures
journal, June 2017

  • Zhang, Binbin; Li, Yantao; Hou, Baorong
  • Russian Journal of Physical Chemistry A, Vol. 91, Issue 7
  • DOI: 10.1134/S003602441707007X

Introduction: Ionic Liquids
journal, February 2017

Infrared Spectroscopy of Fluxional Molecules from (ab Initio) Molecular Dynamics: Resolving Large-Amplitude Motion, Multiple Conformations, and Permutational Symmetries
journal, December 2011

  • Mathias, Gerald; Ivanov, Sergei D.; Witt, Alexander
  • Journal of Chemical Theory and Computation, Vol. 8, Issue 1
  • DOI: 10.1021/ct2006665

Surface Structure of Organic Carbonate Liquids Investigated by Molecular Dynamics Simulation and Sum Frequency Generation Spectroscopy
journal, July 2016

  • Wang, Lin; Peng, Qiling; Ye, Shen
  • The Journal of Physical Chemistry C, Vol. 120, Issue 28
  • DOI: 10.1021/acs.jpcc.6b03935

An Outlook on Lithium Ion Battery Technology
journal, September 2017

Preferential Adsorption of Solvents on the Cathode Surface of Lithium Ion Batteries
journal, April 2013

  • Yu, Le; Liu, Huijin; Wang, Yan
  • Angewandte Chemie International Edition, Vol. 52, Issue 22
  • DOI: 10.1002/anie.201209976

Quantum Dynamics and Vibrational Relaxation
journal, November 1999

  • Egorov, S. A.; Everitt, K. F.; Skinner, J. L.
  • The Journal of Physical Chemistry A, Vol. 103, Issue 47
  • DOI: 10.1021/jp9919314

Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First-Principles and Classical Reactive Molecular Dynamics
journal, January 2015

  • Ong, Mitchell T.; Verners, Osvalds; Draeger, Erik W.
  • The Journal of Physical Chemistry B, Vol. 119, Issue 4
  • DOI: 10.1021/jp508184f

Far-infrared spectrum of solvated lithium cations in dimethyl sulfoxide
journal, March 1986

  • Chang, S.; Schmidt, P. P.; Severson, M. W.
  • The Journal of Physical Chemistry, Vol. 90, Issue 6
  • DOI: 10.1021/j100278a017

Carbenes in ionic liquids
journal, January 2010

  • Hollóczki, Oldamur; Gerhard, Dirk; Massone, Klemens
  • New Journal of Chemistry, Vol. 34, Issue 12
  • DOI: 10.1039/c0nj00380h

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

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

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

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

Vibrational Spectroscopic Determination of Structure and Ion Pairing in Complexes of Poly(ethylene oxide) with Lithium Salts
journal, July 1982

  • Papke, B. L.; Ratner, M. A.; Shriver, D. F.
  • Journal of The Electrochemical Society, Vol. 129, Issue 7
  • DOI: 10.1149/1.2124179

Probing molecular interaction in ionic liquids by low frequency spectroscopy: Coulomb energy, hydrogen bonding and dispersion forces
journal, January 2014

  • Fumino, Koichi; Reimann, Sebastian; Ludwig, Ralf
  • Phys. Chem. Chem. Phys., Vol. 16, Issue 40
  • DOI: 10.1039/C4CP01476F

Ionic liquids from the bottom up: Local assembly motifs in [EMIM][BF 4 ] through cryogenic ion spectroscopy
journal, December 2013

  • Johnson, Christopher J.; Fournier, Joseph A.; Wolke, Conrad T.
  • The Journal of Chemical Physics, Vol. 139, Issue 22
  • DOI: 10.1063/1.4838475

Structure and polarization near the Li + ion in ethylene and propylene carbonates
journal, October 2017

  • Pollard, Travis P.; Beck, Thomas L.
  • The Journal of Chemical Physics, Vol. 147, Issue 16
  • DOI: 10.1063/1.4992788

Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
journal, April 1984

  • Frisch, Michael J.; Pople, John A.; Binkley, J. Stephen
  • The Journal of Chemical Physics, Vol. 80, Issue 7
  • DOI: 10.1063/1.447079

Dielectric Relaxation of the Ionic Liquid 1-Ethyl-3-methylimidazolium Ethyl Sulfate: Microwave and Far-IR Properties
journal, May 2017

  • Dhumal, Nilesh R.; Kiefer, Johannes; Turton, David
  • The Journal of Physical Chemistry B, Vol. 121, Issue 18
  • DOI: 10.1021/acs.jpcb.7b00160

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

Quantum corrections to classical time-correlation functions: Hydrogen bonding and anharmonic floppy modes
journal, September 2004

  • Ramı́rez, Rafael; López-Ciudad, Telesforo; Kumar P., Padma
  • The Journal of Chemical Physics, Vol. 121, Issue 9
  • DOI: 10.1063/1.1774986

MeTFSI (Me = Li, Na) Solvation in Ethylene Carbonate and Fluorinated Ethylene Carbonate: A Molecular Dynamics Study
journal, January 2021

  • Wróbel, Piotr; Kubisiak, Piotr; Eilmes, Andrzej
  • The Journal of Physical Chemistry B, Vol. 125, Issue 4
  • DOI: 10.1021/acs.jpcb.0c10622

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

Solvation and Ion Association Studies of LiBF 4 −Propylenecarbonate and LiBF 4 −Propylenecarbonate−Trimethyl Phosphate Solutions
journal, October 2003

  • Tsunekawa, Hajime; Narumi, Akiko; Sano, Mitsuru
  • The Journal of Physical Chemistry B, Vol. 107, Issue 39
  • DOI: 10.1021/jp0300546

Vibrational Spectroscopic and Density Functional Studies on Ion Solvation and Association of Lithium Tetrafluorobrate in Acetonitrile
journal, September 2004

  • Xuan, Xiaopeng; Zhang, Hucheng; Wang, Jianji
  • The Journal of Physical Chemistry A, Vol. 108, Issue 37
  • DOI: 10.1021/jp047313r

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

Models of Ion Solvation Thermodynamics in Ethylene Carbonate and Propylene Carbonate
journal, August 2015

  • Arslanargin, Ayse; Powers, August; Beck, Thomas L.
  • The Journal of Physical Chemistry B, Vol. 120, Issue 8
  • DOI: 10.1021/acs.jpcb.5b06891

Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations
journal, November 2015

  • You, Xinli; Chaudhari, Mangesh I.; Rempe, Susan B.
  • The Journal of Physical Chemistry B, Vol. 120, Issue 8
  • DOI: 10.1021/acs.jpcb.5b09561
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