Molecular level structure and dynamics of electrolytes using 17O nuclear magnetic resonance spectroscopy

Murugesan Vijayakumar, Kee Sung Han, Jianzhi Hu, Karl Todd Mueller

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Electrolytes help harness the energy from electrochemical processes by serving as solvents and transport media for redox-active ions. Molecular-level interactions between ionic solutes and solvent molecules - commonly referred to as solvation phenomena - give rise to many functional properties of electrolytes such as ionic conductivity, viscosity, and stability. It is critical to understand the evolution of solvation phenomena as a function of competing counterions and solvent mixtures to predict and design the optimal electrolyte for a target application. Probing oxygen environments is of great interest as oxygens are located at strategic molecular sites in battery solvents and are directly involved in inter- and intramolecular solvation interactions. NMR signals from 17O nuclei in battery electrolytes offer nondestructive bulk measurements of isotropic shielding, electric field gradient tensors, and transverse and longitudinal relaxation rates, which are excellent means for probing structure, bonding, and dynamics of both solute and solvent molecules. This article describes the use of 17O NMR spectroscopy in probing the solvation structures of various electrolyte systems ranging from transition metal ions in aqueous solution to lithium cations in organic solvent mixtures.

Original languageEnglish (US)
Pages (from-to)71-82
Number of pages12
JournaleMagRes
Volume6
Issue number1
DOIs
StatePublished - Jan 1 2017

Fingerprint

Molecular Dynamics Simulation
Molecular Structure
Electrolytes
Nuclear magnetic resonance spectroscopy
Solvation
Magnetic Resonance Spectroscopy
Oxygen
Molecules
Ions
Ionic conductivity
Lithium
Shielding
Organic solvents
Transition metals
Tensors
Metal ions
Cations
Viscosity
Positive ions
Oxidation-Reduction

All Science Journal Classification (ASJC) codes

  • Analytical Chemistry
  • Biochemistry
  • Biomedical Engineering
  • Radiology Nuclear Medicine and imaging
  • Spectroscopy

Cite this

Vijayakumar, Murugesan ; Han, Kee Sung ; Hu, Jianzhi ; Mueller, Karl Todd. / Molecular level structure and dynamics of electrolytes using 17O nuclear magnetic resonance spectroscopy. In: eMagRes. 2017 ; Vol. 6, No. 1. pp. 71-82.
@article{d04aabe6796f4616a8f3581cac0df346,
title = "Molecular level structure and dynamics of electrolytes using 17O nuclear magnetic resonance spectroscopy",
abstract = "Electrolytes help harness the energy from electrochemical processes by serving as solvents and transport media for redox-active ions. Molecular-level interactions between ionic solutes and solvent molecules - commonly referred to as solvation phenomena - give rise to many functional properties of electrolytes such as ionic conductivity, viscosity, and stability. It is critical to understand the evolution of solvation phenomena as a function of competing counterions and solvent mixtures to predict and design the optimal electrolyte for a target application. Probing oxygen environments is of great interest as oxygens are located at strategic molecular sites in battery solvents and are directly involved in inter- and intramolecular solvation interactions. NMR signals from 17O nuclei in battery electrolytes offer nondestructive bulk measurements of isotropic shielding, electric field gradient tensors, and transverse and longitudinal relaxation rates, which are excellent means for probing structure, bonding, and dynamics of both solute and solvent molecules. This article describes the use of 17O NMR spectroscopy in probing the solvation structures of various electrolyte systems ranging from transition metal ions in aqueous solution to lithium cations in organic solvent mixtures.",
author = "Murugesan Vijayakumar and Han, {Kee Sung} and Jianzhi Hu and Mueller, {Karl Todd}",
year = "2017",
month = "1",
day = "1",
doi = "10.1002/9780470034590.emrstm1529",
language = "English (US)",
volume = "6",
pages = "71--82",
journal = "eMagRes",
issn = "2055-6101",
publisher = "Blackwell",
number = "1",

}

Molecular level structure and dynamics of electrolytes using 17O nuclear magnetic resonance spectroscopy. / Vijayakumar, Murugesan; Han, Kee Sung; Hu, Jianzhi; Mueller, Karl Todd.

In: eMagRes, Vol. 6, No. 1, 01.01.2017, p. 71-82.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Molecular level structure and dynamics of electrolytes using 17O nuclear magnetic resonance spectroscopy

AU - Vijayakumar, Murugesan

AU - Han, Kee Sung

AU - Hu, Jianzhi

AU - Mueller, Karl Todd

PY - 2017/1/1

Y1 - 2017/1/1

N2 - Electrolytes help harness the energy from electrochemical processes by serving as solvents and transport media for redox-active ions. Molecular-level interactions between ionic solutes and solvent molecules - commonly referred to as solvation phenomena - give rise to many functional properties of electrolytes such as ionic conductivity, viscosity, and stability. It is critical to understand the evolution of solvation phenomena as a function of competing counterions and solvent mixtures to predict and design the optimal electrolyte for a target application. Probing oxygen environments is of great interest as oxygens are located at strategic molecular sites in battery solvents and are directly involved in inter- and intramolecular solvation interactions. NMR signals from 17O nuclei in battery electrolytes offer nondestructive bulk measurements of isotropic shielding, electric field gradient tensors, and transverse and longitudinal relaxation rates, which are excellent means for probing structure, bonding, and dynamics of both solute and solvent molecules. This article describes the use of 17O NMR spectroscopy in probing the solvation structures of various electrolyte systems ranging from transition metal ions in aqueous solution to lithium cations in organic solvent mixtures.

AB - Electrolytes help harness the energy from electrochemical processes by serving as solvents and transport media for redox-active ions. Molecular-level interactions between ionic solutes and solvent molecules - commonly referred to as solvation phenomena - give rise to many functional properties of electrolytes such as ionic conductivity, viscosity, and stability. It is critical to understand the evolution of solvation phenomena as a function of competing counterions and solvent mixtures to predict and design the optimal electrolyte for a target application. Probing oxygen environments is of great interest as oxygens are located at strategic molecular sites in battery solvents and are directly involved in inter- and intramolecular solvation interactions. NMR signals from 17O nuclei in battery electrolytes offer nondestructive bulk measurements of isotropic shielding, electric field gradient tensors, and transverse and longitudinal relaxation rates, which are excellent means for probing structure, bonding, and dynamics of both solute and solvent molecules. This article describes the use of 17O NMR spectroscopy in probing the solvation structures of various electrolyte systems ranging from transition metal ions in aqueous solution to lithium cations in organic solvent mixtures.

UR - http://www.scopus.com/inward/record.url?scp=85021342701&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85021342701&partnerID=8YFLogxK

U2 - 10.1002/9780470034590.emrstm1529

DO - 10.1002/9780470034590.emrstm1529

M3 - Article

AN - SCOPUS:85021342701

VL - 6

SP - 71

EP - 82

JO - eMagRes

JF - eMagRes

SN - 2055-6101

IS - 1

ER -