Solvation structure and transport properties of alkali cations in dimethyl sulfoxide under exogenous static electric fields

Kerisit, Sebastien; Vijayakumar, M.; Han, Kee Sung; Mueller, Karl T.

doi:10.1063/1.4921982

Title: Solvation structure and transport properties of alkali cations in dimethyl sulfoxide under exogenous static electric fields

Journal Article · Tue Jun 09 00:00:00 EDT 2015 · The Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4921982· OSTI ID:1228185

Kerisit, Sebastien ^[1]; Vijayakumar, M. ^[2]; Han, Kee Sung ^[3]; Mueller, Karl T. ^[4]

Pacific Northwest National Laboratory, Richland, Washington 99352, USA
Pacific Northwest National Laboratory, Richland, Washington 99352, USA, Joint Center for Energy Storage Research, Fundamental and Computational Science Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, USA
Joint Center for Energy Storage Research, Fundamental and Computational Science Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, USA, Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, USA
Joint Center for Energy Storage Research, Fundamental and Computational Science Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352, USA, Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, USA, Department of Chemistry, Pennsylvania State University, University Park, Pennsylvania 16802, USA

View Accepted Manuscript (Publisher)

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1228185

Journal Information:: The Journal of Chemical Physics, Journal Name: The Journal of Chemical Physics Vol. 142 Journal Issue: 22; ISSN 0021-9606

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 11 works

Citation information provided by
Web of Science

References (34)

The vapor pressures of dimethyl sulfoxide and hexadeuterodimethyl sulfoxide from about 313 to 453 K Jakli, Gyorgy; Alexander Van Hook, W. The Journal of Chemical Thermodynamics, Vol. 4, Issue 6 https://doi.org/10.1016/0021-9614(72)90007-9	journal	November 1972
Hydration and mobility of ions in solution Impey, R. W.; Madden, P. A.; McDonald, I. R. The Journal of Physical Chemistry, Vol. 87, Issue 25 https://doi.org/10.1021/j150643a008	journal	December 1983
The role of external electric fields in enhancing ion mobility, drift velocity, and drift–diffusion rates in aqueous electrolyte solutions Murad, Sohail The Journal of Chemical Physics, Vol. 134, Issue 11 https://doi.org/10.1063/1.3565478	journal	March 2011
Molecular dynamics simulation of lithium iodide in liquid dimethylsulfoxide Onthong, Usa; Megyes, Tünde; Bakó, Imre Chemical Physics Letters, Vol. 401, Issue 1-3 https://doi.org/10.1016/j.cplett.2004.11.005	journal	January 2005
Solvation of solvophilic and solvophobic ions in dimethyl sulfoxide: microscopic structure by molecular dynamics simulations Kalugin, Oleg N.; Adya, Ashok K.; Volobuev, Maxim N. Physical Chemistry Chemical Physics, Vol. 5, Issue 8 https://doi.org/10.1039/b212269c	journal	March 2003
Effects of Oxygen-Containing Functional Groups on Supercapacitor Performance Kerisit, Sebastien; Schwenzer, Birgit; Vijayakumar, M. The Journal of Physical Chemistry Letters, Vol. 5, Issue 13 https://doi.org/10.1021/jz500900t	journal	June 2014
Solvent Structure, Dynamics, and Ion Mobility in Aqueous Solutions at 25 °C Koneshan, S.; Rasaiah, Jayendran C.; Lynden-Bell, R. M. The Journal of Physical Chemistry B, Vol. 102, Issue 21 https://doi.org/10.1021/jp980642x	journal	May 1998
Electrolyte Solvation and Ionic Association II. Acetonitrile-Lithium Salt Mixtures: Highly Dissociated Salts Seo, Daniel M.; Borodin, Oleg; Han, Sang-Don Journal of The Electrochemical Society, Vol. 159, Issue 9 https://doi.org/10.1149/2.035209jes	journal	January 2012
Microscopic verification of dynamic scaling in dilute polymer solutions: A molecular-dynamics simulation Dünweg, Burkhard; Kremer, Kurt Physical Review Letters, Vol. 66, Issue 23 https://doi.org/10.1103/PhysRevLett.66.2996	journal	June 1991
Molecular dynamics simulation of ionic mobility. I. Alkali metal cations in water at 25 °C Lee, Song Hi; Rasaiah, Jayendran C. The Journal of Chemical Physics, Vol. 101, Issue 8 https://doi.org/10.1063/1.468323	journal	October 1994
Hoover NPT dynamics for systems varying in shape and size Melchionna, Simone; Ciccotti, Giovanni; Lee Holian, Brad Molecular Physics, Vol. 78, Issue 3 https://doi.org/10.1080/00268979300100371	journal	February 1993
Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First-Principles and Classical Reactive Molecular Dynamics Ong, Mitchell T.; Verners, Osvalds; Draeger, Erik W. The Journal of Physical Chemistry B, Vol. 119, Issue 4 https://doi.org/10.1021/jp508184f	journal	January 2015
System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions Yeh, In-Chul; Hummer, Gerhard The Journal of Physical Chemistry B, Vol. 108, Issue 40 https://doi.org/10.1021/jp0477147	journal	October 2004
Vapor Pressure of Methyl Sulfoxide from 20 to 50°. Calculation of the Heat of Vaporization Douglas, Thomas B. Journal of the American Chemical Society, Vol. 70, Issue 6 https://doi.org/10.1021/ja01186a005	journal	June 1948
Atomic-Level Modeling of Organic Electrolytes in Lithium-Ion Batteries Ferguson, Glen; Curtiss, Larry A. ACS Symposium Series https://doi.org/10.1021/bk-2013-1133.ch012	book	June 2013
A free energy perturbation study of solvation in methanol and dimethyl sulfoxide Rao, B. G.; Singh, U. Chandra Journal of the American Chemical Society, Vol. 112, Issue 10 https://doi.org/10.1021/ja00166a014	journal	May 1990
A Molecular Dynamics and Quantum Mechanics Analysis of the Effect of DMSO on Enzyme Structure and Dynamics: Subtilisin Zheng, Ya-Jun; Ornstein, Rick L. Journal of the American Chemical Society, Vol. 118, Issue 17 https://doi.org/10.1021/ja9539195	journal	January 1996
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
Transition path sampling of water exchange rates and mechanisms around aqueous ions Kerisit, Sebastien; Rosso, Kevin M. The Journal of Chemical Physics, Vol. 131, Issue 11 https://doi.org/10.1063/1.3224737	journal	September 2009
Application of Molecular Dynamics Simulations in Molecular Property Prediction. 1. Density and Heat of Vaporization Wang, Junmei; Hou, Tingjun Journal of Chemical Theory and Computation, Vol. 7, Issue 7 https://doi.org/10.1021/ct200142z	journal	June 2011
Electrolyte Solvation and Ionic Association Seo, Daniel M.; Borodin, Oleg; Han, Sang-Don Journal of The Electrochemical Society, Vol. 159, Issue 5 https://doi.org/10.1149/2.jes112264	journal	January 2012
Structure and dynamics of Na+ and Cl− solvation shells in liquid DMSO: Molecular dynamics simulations Kalugin, O. N.; Volobuev, M. N.; Ishchenko, A. V. Journal of Molecular Liquids, Vol. 85, Issue 3 https://doi.org/10.1016/S0167-7322(00)89014-5	journal	May 2000
ATR-FTIR studies of ionic solvation and ion-pairing in dimethyl sulfoxide solutions of the alkali metal nitrates Kloss, Alla A.; Ronald Fawcett, W. Journal of the Chemical Society, Faraday Transactions, Vol. 94, Issue 11 https://doi.org/10.1039/a800427g	journal	January 1998
Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries Xu, Kang Chemical Reviews, Vol. 104, Issue 10, p. 4303-4418 https://doi.org/10.1021/cr030203g	journal	October 2004
Molecular Dynamics Simulation Studies of the Structure of a Mixed Carbonate/LiPF ₆ Electrolyte near Graphite Surface as a Function of Electrode Potential Vatamanu, Jenel; Borodin, Oleg; Smith, Grant D. The Journal of Physical Chemistry C, Vol. 116, Issue 1 https://doi.org/10.1021/jp2101539	journal	December 2011
Structural investigation of lithium iodide in liquid dimethyl sulfoxide: Comparison between experiment and computation Megyes, Tünde; Bakó, Imre; Radnai, Tamás Chemical Physics, Vol. 321, Issue 1-2 https://doi.org/10.1016/j.chemphys.2005.08.002	journal	January 2006
Non-aqueous electrolytes for sodium-ion batteries Ponrouch, A.; Monti, D.; Boschin, A. Journal of Materials Chemistry A, Vol. 3, Issue 1 https://doi.org/10.1039/C4TA04428B	journal	January 2015
Structural, Dynamic, and Transport Properties of Concentrated Aqueous Sodium Chloride Solutions under an External Static Electric Field Ren, Gan; Shi, Rui; Wang, Yanting The Journal of Physical Chemistry B, Vol. 118, Issue 16 https://doi.org/10.1021/jp4118387	journal	April 2014
Die Berechnung optischer und elektrostatischer Gitterpotentiale Ewald, P. P. Annalen der Physik, Vol. 369, Issue 3 https://doi.org/10.1002/andp.19213690304	journal	January 1921
Molecular dynamics simulation of a polymer chain in solution Dünweg, Burkhard; Kremer, Kurt The Journal of Chemical Physics, Vol. 99, Issue 9 https://doi.org/10.1063/1.465445	journal	November 1993
Li + Transport Mechanism in Oligo(Ethylene Oxide)s Compared to Carbonates Borodin, Oleg; Smith, G. D. Journal of Solution Chemistry, Vol. 36, Issue 6 https://doi.org/10.1007/s10953-007-9146-1	journal	April 2007
Solvation structure and dynamics of potassium chloride ion pair in dimethyl sulfoxide–water mixtures Siddique, Asrar A.; Dixit, Mayank K.; Tembe, Bhalachandra L. Journal of Molecular Liquids, Vol. 188 https://doi.org/10.1016/j.molliq.2013.09.004	journal	December 2013
Structure and Dynamics of Na+-Na+, Na+-Cl-, and Cl--Cl- Ion Pairs in DMSO Madhusoodanan, M.; Tembe, B. L. The Journal of Physical Chemistry, Vol. 99, Issue 1 https://doi.org/10.1021/j100001a009	journal	January 1995
Structure, Kinetics, and Thermodynamics of the Aqueous Uranyl(VI) Cation Kerisit, Sebastien; Liu, Chongxuan The Journal of Physical Chemistry A, Vol. 117, Issue 30 https://doi.org/10.1021/jp404594p	journal	July 2013

Similar Records

Solvation structure and transport properties of alkali cations in dimethyl sulfoxide under exogenous static electric fields

Journal Article · Sun Jun 14 00:00:00 EDT 2015 · Journal of Chemical Physics · OSTI ID:1228185

Kerisit, Sebastien; Han, Kee Sung

PROTON MAGNETIC RESONANCE CATION SOLVATION STUDY OF URANYL PERCHLORATE, URANYL NITRATE, AND URANYL PERCHLORATE--HYDROCHLORIC ACID SOLUTIONS IN WATER--DIMETHYL SULFOXIDE--ACETONE MIXTURES.

Journal Article · Fri Jan 01 00:00:00 EST 1971 · Inorg. Chem. 10: 744-7(Apr 1971). · OSTI ID:1228185

Fratiello, A; Kubo, V; Schuster, R E

Far-infrared spectrum of solvated lithium cations in dimethyl sulfoxide

Journal Article · Thu Mar 13 00:00:00 EST 1986 · J. Phys. Chem.; (United States) · OSTI ID:1228185

Chang, S; Schmidt, P P; Severson, M W

Title: Solvation structure and transport properties of alkali cations in dimethyl sulfoxide under exogenous static electric fields

Citation Formats

References (34)

Similar Records

Related Subjects