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

Authors:

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

Publication Date:: Tue Jun 09 00:00:00 EDT 2015

Sponsoring Org.:: USDOE

OSTI Identifier:: 1228185

Grant/Contract Number:: AC05-76RL01830

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: The Journal of Chemical Physics

Additional Journal Information:: Journal Name: The Journal of Chemical Physics Journal Volume: 142 Journal Issue: 22; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Kerisit, Sebastien, Vijayakumar, M., Han, Kee Sung, and Mueller, Karl T. Solvation structure and transport properties of alkali cations in dimethyl sulfoxide under exogenous static electric fields.  United States: N. p., 2015. 
Web.  doi:10.1063/1.4921982.

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                    Kerisit, Sebastien, Vijayakumar, M., Han, Kee Sung, & Mueller, Karl T. Solvation structure and transport properties of alkali cations in dimethyl sulfoxide under exogenous static electric fields.  United States.  https://doi.org/10.1063/1.4921982

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                    Kerisit, Sebastien, Vijayakumar, M., Han, Kee Sung, and Mueller, Karl T. Tue .  
"Solvation structure and transport properties of alkali cations in dimethyl sulfoxide under exogenous static electric fields".  United States.  https://doi.org/10.1063/1.4921982.

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@article{osti_1228185,

  title        = {Solvation structure and transport properties of alkali cations in dimethyl sulfoxide under exogenous static electric fields},

  author       = {Kerisit, Sebastien and Vijayakumar, M. and Han, Kee Sung and Mueller, Karl T.},

  abstractNote = {},

  doi          = {10.1063/1.4921982},

  journal      = {The Journal of Chemical Physics},

  number       = 22,

  volume       = 142,

  place        = {United States},

  year         = {Tue Jun 09 00:00:00 EDT 2015},

  month        = {Tue Jun 09 00:00:00 EDT 2015}

}

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

Journal Article Kerisit, Sebastien ; Vijayakumar, M., E-mail: Vijay@pnnl.gov, E-mail: karl.mueller@pnnl.gov ; Joint Center for Energy Storage Research, Fundamental and Computational Science Directorate, Pacific Northwest National Laboratory, Richland, Washington 99352 ; ... - Journal of Chemical Physics

A combination of molecular dynamics simulations and pulsed field gradient nuclear magnetic resonance spectroscopy is used to investigate the role of exogenous electric fields on the solvation structure and dynamics of alkali ions in dimethyl sulfoxide (DMSO) and as a function of temperature. Good agreement was obtained, for select alkali ions in the absence of an electric field, between calculated and experimentally determined diffusion coefficients normalized to that of pure DMSO. Our results indicate that temperatures of up to 400 K and external electric fields of up to 1 V nm{sup −1} have minimal effects on the solvation structure ofmore »« less
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Similar Records

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

Citation Formats

The vapor pressures of dimethyl sulfoxide and hexadeuterodimethyl sulfoxide from about 313 to 453 K journal, November 1972

Hydration and mobility of ions in solution journal, December 1983

The role of external electric fields in enhancing ion mobility, drift velocity, and drift–diffusion rates in aqueous electrolyte solutions journal, March 2011

Molecular dynamics simulation of lithium iodide in liquid dimethylsulfoxide journal, January 2005

Solvation of solvophilic and solvophobic ions in dimethyl sulfoxide: microscopic structure by molecular dynamics simulations journal, March 2003

Effects of Oxygen-Containing Functional Groups on Supercapacitor Performance journal, June 2014

Solvent Structure, Dynamics, and Ion Mobility in Aqueous Solutions at 25 °C journal, May 1998

Electrolyte Solvation and Ionic Association II. Acetonitrile-Lithium Salt Mixtures: Highly Dissociated Salts journal, January 2012

Microscopic verification of dynamic scaling in dilute polymer solutions: A molecular-dynamics simulation journal, June 1991

Molecular dynamics simulation of ionic mobility. I. Alkali metal cations in water at 25 °C journal, October 1994

Hoover NPT dynamics for systems varying in shape and size journal, February 1993

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

System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions journal, October 2004

Vapor Pressure of Methyl Sulfoxide from 20 to 50°. Calculation of the Heat of Vaporization journal, June 1948

Atomic-Level Modeling of Organic Electrolytes in Lithium-Ion Batteries book, June 2013

A free energy perturbation study of solvation in methanol and dimethyl sulfoxide journal, May 1990

A Molecular Dynamics and Quantum Mechanics Analysis of the Effect of DMSO on Enzyme Structure and Dynamics: Subtilisin journal, January 1996

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

Transition path sampling of water exchange rates and mechanisms around aqueous ions journal, September 2009

Application of Molecular Dynamics Simulations in Molecular Property Prediction. 1. Density and Heat of Vaporization journal, June 2011

Electrolyte Solvation and Ionic Association journal, January 2012

Structure and dynamics of Na+ and Cl− solvation shells in liquid DMSO: Molecular dynamics simulations journal, May 2000

ATR-FTIR studies of ionic solvation and ion-pairing in dimethyl sulfoxide solutions of the alkali metal nitrates journal, January 1998

Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries 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 journal, December 2011

Structural investigation of lithium iodide in liquid dimethyl sulfoxide: Comparison between experiment and computation journal, January 2006

Non-aqueous electrolytes for sodium-ion batteries journal, January 2015

Structural, Dynamic, and Transport Properties of Concentrated Aqueous Sodium Chloride Solutions under an External Static Electric Field journal, April 2014

Die Berechnung optischer und elektrostatischer Gitterpotentiale journal, January 1921

Molecular dynamics simulation of a polymer chain in solution journal, November 1993

Li + Transport Mechanism in Oligo(Ethylene Oxide)s Compared to Carbonates journal, April 2007

Solvation structure and dynamics of potassium chloride ion pair in dimethyl sulfoxide–water mixtures journal, December 2013

Structure and Dynamics of Na+-Na+, Na+-Cl-, and Cl--Cl- Ion Pairs in DMSO journal, January 1995

Structure, Kinetics, and Thermodynamics of the Aqueous Uranyl(VI) Cation journal, July 2013

The vapor pressures of dimethyl sulfoxide and hexadeuterodimethyl sulfoxide from about 313 to 453 K
journal, November 1972

Hydration and mobility of ions in solution
journal, December 1983

The role of external electric fields in enhancing ion mobility, drift velocity, and drift–diffusion rates in aqueous electrolyte solutions
journal, March 2011

Molecular dynamics simulation of lithium iodide in liquid dimethylsulfoxide
journal, January 2005

Solvation of solvophilic and solvophobic ions in dimethyl sulfoxide: microscopic structure by molecular dynamics simulations
journal, March 2003

Effects of Oxygen-Containing Functional Groups on Supercapacitor Performance
journal, June 2014

Solvent Structure, Dynamics, and Ion Mobility in Aqueous Solutions at 25 °C
journal, May 1998

Electrolyte Solvation and Ionic Association II. Acetonitrile-Lithium Salt Mixtures: Highly Dissociated Salts
journal, January 2012

Microscopic verification of dynamic scaling in dilute polymer solutions: A molecular-dynamics simulation
journal, June 1991

Molecular dynamics simulation of ionic mobility. I. Alkali metal cations in water at 25 °C
journal, October 1994

Hoover NPT dynamics for systems varying in shape and size
journal, February 1993

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

System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions
journal, October 2004

Vapor Pressure of Methyl Sulfoxide from 20 to 50°. Calculation of the Heat of Vaporization
journal, June 1948

Atomic-Level Modeling of Organic Electrolytes in Lithium-Ion Batteries
book, June 2013

A free energy perturbation study of solvation in methanol and dimethyl sulfoxide
journal, May 1990

A Molecular Dynamics and Quantum Mechanics Analysis of the Effect of DMSO on Enzyme Structure and Dynamics: Subtilisin
journal, January 1996

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

Transition path sampling of water exchange rates and mechanisms around aqueous ions
journal, September 2009

Application of Molecular Dynamics Simulations in Molecular Property Prediction. 1. Density and Heat of Vaporization
journal, June 2011

Electrolyte Solvation and Ionic Association
journal, January 2012

Structure and dynamics of Na+ and Cl− solvation shells in liquid DMSO: Molecular dynamics simulations
journal, May 2000

ATR-FTIR studies of ionic solvation and ion-pairing in dimethyl sulfoxide solutions of the alkali metal nitrates
journal, January 1998

Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries
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
journal, December 2011

Structural investigation of lithium iodide in liquid dimethyl sulfoxide: Comparison between experiment and computation
journal, January 2006

Non-aqueous electrolytes for sodium-ion batteries
journal, January 2015

Structural, Dynamic, and Transport Properties of Concentrated Aqueous Sodium Chloride Solutions under an External Static Electric Field
journal, April 2014

Die Berechnung optischer und elektrostatischer Gitterpotentiale
journal, January 1921

Molecular dynamics simulation of a polymer chain in solution
journal, November 1993

Li + Transport Mechanism in Oligo(Ethylene Oxide)s Compared to Carbonates
journal, April 2007

Solvation structure and dynamics of potassium chloride ion pair in dimethyl sulfoxide–water mixtures
journal, December 2013

Structure and Dynamics of Na+-Na+, Na+-Cl-, and Cl--Cl- Ion Pairs in DMSO
journal, January 1995

Structure, Kinetics, and Thermodynamics of the Aqueous Uranyl(VI) Cation
journal, July 2013