Water-in-Salt LiTFSI Aqueous Electrolytes. 1. Liquid Structure from Combined Molecular Dynamics Simulation and Experimental Studies

Zhang, Yong; Lewis, Nicholas H. C.; Mars, Julian; Wan, Gang; Weadock, Nicholas J.; Takacs, Christopher J.; Lukatskaya, Maria R.; Steinrueck, Hans-Georg; Toney, Michael F.; Tokmakoff, Andrei; Maginn, Edward J.

doi:10.1021/acs.jpcb.1c02189

Water-in-Salt LiTFSI Aqueous Electrolytes. 1. Liquid Structure from Combined Molecular Dynamics Simulation and Experimental Studies

Journal Article · 01 May 2021 · Journal of Physical Chemistry. B

DOI:https://doi.org/10.1021/acs.jpcb.1c02189· OSTI ID:1989037

Zhang, Yong; Lewis, Nicholas H. C.; Mars, Julian; Wan, Gang; Weadock, Nicholas J.; Takacs, Christopher J.; Lukatskaya, Maria R.; Steinrueck, Hans-Georg; Toney, Michael F.; Tokmakoff, Andrei; Maginn, Edward J.

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: U.S. Department of Energy, Office of Science, Basic Energy Sciences, Joint Center for Energy Storage Research(United States Department of Energy (DOE)); DOE Office of Science(United States Department of Energy (DOE))

OSTI ID:: 1989037

Journal Information:: Journal of Physical Chemistry. B, Vol. 125, Issue 17

Country of Publication:: United States

Language:: English

References (37)

Energy storage emerging: A perspective from the Joint Center for Energy Storage Research Trahey, Lynn; Brushett, Fikile R.; Balsara, Nitash P. Proceedings of the National Academy of Sciences, Vol. 117, Issue 23 https://doi.org/10.1073/pnas.1821672117	journal	June 2020
New Concepts in Electrolytes Li, Matthew; Wang, Chunsheng; Chen, Zhongwei Chemical Reviews https://doi.org/10.1021/acs.chemrev.9b00531	journal	February 2020
A reflection on lithium-ion battery cathode chemistry Manthiram, Arumugam Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-15355-0	journal	March 2020
Electrical Energy Storage for the Grid: A Battery of Choices Dunn, B.; Kamath, H.; Tarascon, J. -M. Science, Vol. 334, Issue 6058 https://doi.org/10.1126/science.1212741	journal	November 2011
A review of electrolyte materials and compositions for electrochemical supercapacitors Zhong, Cheng; Deng, Yida; Hu, Wenbin Chemical Society Reviews, Vol. 44, Issue 21 https://doi.org/10.1039/C5CS00303B	journal	January 2015
"Water-in-salt" electrolyte enables high-voltage aqueous lithium-ion chemistries Suo, L.; Borodin, O.; Gao, T. Science, Vol. 350, Issue 6263 https://doi.org/10.1126/science.aab1595	journal	November 2015
Dynamic features of water molecules in superconcentrated aqueous electrolytes Han, Sungho Scientific Reports, Vol. 8, Issue 1 https://doi.org/10.1038/s41598-018-27706-5	journal	June 2018
Transport Properties of Li-TFSI Water-in-Salt Electrolytes Li, Z.; Bouchal, R.; Mendez-Morales, T. The Journal of Physical Chemistry B, Vol. 123, Issue 49 https://doi.org/10.1021/acs.jpcb.9b08961	journal	November 2019
Ionic conductance and viscous drag in water-in-salt electrolytes for lithium and sodium ion batteries and supercapacitors Kartha, Thejus R.; Mallik, Bhabani S. Materials Today Communications, Vol. 25 https://doi.org/10.1016/j.mtcomm.2020.101588	journal	December 2020
Understanding the Microscopic Structure of a “Water-in-Salt” Lithium Ion Battery Electrolyte Probed with Ultrafast IR Spectroscopy Zhang, Miaomiao; Hao, Hongxing; Zhou, Dexia The Journal of Physical Chemistry C, Vol. 124, Issue 16 https://doi.org/10.1021/acs.jpcc.0c00937	journal	March 2020
Origin of Unusual Acidity and Li ⁺ Diffusivity in a Series of Water-in-Salt Electrolytes Han, Kee Sung; Yu, Zhou; Wang, Hui The Journal of Physical Chemistry B, Vol. 124, Issue 25 https://doi.org/10.1021/acs.jpcb.0c02483	journal	June 2020
Liquid Structure with Nano-Heterogeneity Promotes Cationic Transport in Concentrated Electrolytes Borodin, Oleg; Suo, Liumin; Gobet, Mallory ACS Nano, Vol. 11, Issue 10 https://doi.org/10.1021/acsnano.7b05664	journal	October 2017
Nanometric Water Channels in Water-in-Salt Lithium Ion Battery Electrolyte Lim, Joonhyung; Park, Kwanghee; Lee, Hochan Journal of the American Chemical Society, Vol. 140, Issue 46 https://doi.org/10.1021/jacs.8b07696	journal	October 2018
Modeling and Simulation of Concentrated Aqueous Solutions of LiTFSI for Battery Applications Jeon, Jonggu; Lee, Hochan; Choi, Jun-Ho The Journal of Physical Chemistry C, Vol. 124, Issue 22 https://doi.org/10.1021/acs.jpcc.0c02187	journal	May 2020
First-Principles Study on the Peculiar Water Environment in a Hydrate-Melt Electrolyte Miyazaki, Kasumi; Takenaka, Norio; Watanabe, Eriko The Journal of Physical Chemistry Letters, Vol. 10, Issue 20 https://doi.org/10.1021/acs.jpclett.9b02207	journal	September 2019
Computational Screening of the Physical Properties of Water‐in‐Salt Electrolytes** Mendez‐Morales, Trinidad; Li, Zhujie; Salanne, Mathieu Batteries & Supercaps, Vol. 4, Issue 4 https://doi.org/10.1002/batt.202000237	journal	December 2020
Signatures of Ion Pairing and Aggregation in the Vibrational Spectroscopy of Super-Concentrated Aqueous Lithium Bistriflimide Solutions Lewis, Nicholas H. C.; Zhang, Yong; Dereka, Bogdan The Journal of Physical Chemistry C, Vol. 124, Issue 6 https://doi.org/10.1021/acs.jpcc.9b10477	journal	January 2020
PyFAI, a versatile library for azimuthal regrouping Kieffer, Jérôme; Karkoulis, Dimitrios Journal of Physics: Conference Series, Vol. 425, Issue 20 https://doi.org/10.1088/1742-6596/425/20/202012	journal	March 2013
PDFgetX2: a GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data Qiu, Xiangyun; Thompson, Jeroen W.; Billinge, Simon J. L. Journal of Applied Crystallography, Vol. 37, Issue 4, p. 678-678 https://doi.org/10.1107/S0021889804011744	journal	July 2004
Pure component spectral reconstruction from mixture data using SVD, global entropy minimization, and simulated annealing. Numerical investigations of admissible objective functions using a synthetic 7-species data set Widjaja, Effendi; Garland, Marc Journal of Computational Chemistry, Vol. 23, Issue 9 https://doi.org/10.1002/jcc.10080	journal	April 2002
Direct Observation of Ion Pairing in Aqueous Nitric Acid Using 2D Infrared Spectroscopy Lewis, Nicholas H. C.; Fournier, Joseph A.; Carpenter, William B. The Journal of Physical Chemistry B, Vol. 123, Issue 1 https://doi.org/10.1021/acs.jpcb.8b10019	journal	December 2018
Ultrafast anisotropy dynamics of water molecules dissolved in acetonitrile Cringus, Dan; Jansen, Thomas l. C.; Pshenichnikov, Maxim S. The Journal of Chemical Physics, Vol. 127, Issue 8 https://doi.org/10.1063/1.2771178	journal	August 2007
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Development and testing of a general amber force field Wang, Junmei; Wolf, Romain M.; Caldwell, James W. Journal of Computational Chemistry, Vol. 25, Issue 9 https://doi.org/10.1002/jcc.20035	journal	January 2004
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
Flexible simple point-charge water model with improved liquid-state properties Wu, Yujie; Tepper, Harald L.; Voth, Gregory A. The Journal of Chemical Physics, Vol. 124, Issue 2 https://doi.org/10.1063/1.2136877	journal	January 2006
A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model Bayly, Christopher I.; Cieplak, Piotr; Cornell, Wendy The Journal of Physical Chemistry, Vol. 97, Issue 40 https://doi.org/10.1021/j100142a004	journal	October 1993
A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids Zhang, Yong; Maginn, Edward J. The Journal of Physical Chemistry B, Vol. 116, Issue 33 https://doi.org/10.1021/jp3037999	journal	August 2012
COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds Sun, H. The Journal of Physical Chemistry B, Vol. 102, Issue 38 https://doi.org/10.1021/jp980939v	journal	September 1998
Packing optimization for automated generation of complex system's initial configurations for molecular dynamics and docking Martínez, José Mario; Martínez, Leandro Journal of Computational Chemistry, Vol. 24, Issue 7 https://doi.org/10.1002/jcc.10216	journal	May 2003
PACKMOL: A package for building initial configurations for molecular dynamics simulations Martínez, L.; Andrade, R.; Birgin, E. G. Journal of Computational Chemistry, Vol. 30, Issue 13 https://doi.org/10.1002/jcc.21224	journal	October 2009
Rapid estimation of elastic constants by molecular dynamics simulation under constant stress Shinoda, Wataru; Shiga, Motoyuki; Mikami, Masuhiro Physical Review B, Vol. 69, Issue 13 https://doi.org/10.1103/PhysRevB.69.134103	journal	April 2004
Density, Viscosity, and Vapor Pressure Measurements of Water + Lithium Bis(trifluoromethylsulfonyl)imide Solutions Gilbert, William J. R.; Safarov, Javid; Minnick, David L. Journal of Chemical & Engineering Data, Vol. 62, Issue 7 https://doi.org/10.1021/acs.jced.7b00135	journal	June 2017
The structure of ambient water Clark, Gary N. I.; Cappa, Christopher D.; Smith, Jared D. Molecular Physics, Vol. 108, Issue 11 https://doi.org/10.1080/00268971003762134	journal	June 2010
Microscopic Understanding of the Ionic Networks of “Water-in-Salt” Electrolytes Liu, Xinyi; Yu, Zhou; Sarnello, Erik Energy Material Advances, Vol. 2021 https://doi.org/10.34133/2021/7368420	journal	January 2021
IR and SFG vibrational spectroscopy of the water bend in the bulk liquid and at the liquid-vapor interface, respectively Ni, Yicun; Skinner, J. L. The Journal of Chemical Physics, Vol. 143, Issue 1 https://doi.org/10.1063/1.4923462	journal	July 2015
Asymmetric Composition of Ionic Aggregates and the Origin of High Correlated Transference Number in Water-in-Salt Electrolytes Yu, Zhou; Curtiss, Larry A.; Winans, Randall E. The Journal of Physical Chemistry Letters, Vol. 11, Issue 4 https://doi.org/10.1021/acs.jpclett.9b03495	journal	January 2020

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