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Solvation Structure, Dynamics, and Charge Transfer Kinetics of Cu 2+ and Cu + in Choline Chloride Ethylene Glycol Electrolytes

Journal Article · · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
 [1];  [2];  [2];  [2];  [1]
  1. Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, Indiana 46556, United States
  2. Department of Chemical and Biomolecular Engineering, Case Western Reserve University, Cleveland, Ohio 44106, United States

Not provided.

Research Organization:
Case Western Reserve Univ., Cleveland, OH (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0019409
OSTI ID:
1978000
Journal Information:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Vol. 126, Issue 34; ISSN 1520-6106
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (42)

Deep Eutectic Solvents (DESs) and Their Applications journal October 2014
Selective N-Alkylation of Aromatic Primary Amines Catalyzed by Bio-catalyst or Deep Eutectic Solvent journal November 2010
Deep-eutectic solvents playing multiple roles in the synthesis of polymers and related materials journal January 2012
Extraction desulfurization process of fuels with ammonium-based deep eutectic solvents journal January 2013
Nanolubrication in deep eutectic solvents journal January 2020
Deep eutectic solvents are not only effective extractants journal August 2020
Deep Eutectic Solvents: A Review of Fundamentals and Applications journal December 2020
Are deep eutectic solvents useful in chromatography? A short review journal February 2021
Electrochemistry in Deep Eutectic Solvents journal November 2007
Deep eutectics and analogues as electrolytes in batteries journal September 2021
Recent trends in the benign-by-design electrolytes for zinc batteries journal December 2021
Novel solvent properties of choline chloride/urea mixturesElectronic supplementary information (ESI) available: spectroscopic data. See http://www.rsc.org/suppdata/cc/b2/b210714g/ journal November 2002
Effect of lithium chloride on the density and dynamic viscosity of choline chloride/urea deep eutectic solvent in the temperature range (303.15–358.15) K journal January 2019
Bio-inspired choline chloride-based deep eutectic solvents as electrolytes for lithium-ion batteries journal October 2018
How Does Addition of Lithium Salt Influence the Structure and Dynamics of Choline Chloride-Based Deep Eutectic Solvents? journal March 2020
Rechargeable Zinc-Ion Battery Based on Choline Chloride-Urea Deep Eutectic Solvent journal January 2019
Operando soft X‐ray microscope study of rechargeable Zn–air battery anodes in deep eutectic solvent electrolyte journal March 2019
Understanding the Role of Complexation in the Charge-Transfer Kinetics of the Cu 2+ + e ↔ Cu 1+ Redox Reaction in Ethaline Deep Eutectic Solvent journal January 2019
Refined Classical Force Field for Choline Chloride and Ethylene Glycol Mixtures over Wide Composition Range journal January 2022
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
Development and testing of a general amber force field journal January 2004
Determination of New Cu + , Cu 2+ , and Zn 2+ Lennard-Jones Ion Parameters in Acetonitrile journal August 2013
Molecular Dynamics Study of the Ionic Liquid 1- n -Butyl-3-methylimidazolium Hexafluorophosphate journal December 2002
A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids journal August 2012
COMPASS:  An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds journal September 1998
Packing optimization for automated generation of complex system's initial configurations for molecular dynamics and docking journal May 2003
PACKMOL: A package for building initial configurations for molecular dynamics simulations journal October 2009
System-Size Dependence of Diffusion Coefficients and Viscosities from Molecular Dynamics Simulations with Periodic Boundary Conditions journal October 2004
System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers journal August 2016
Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method journal July 2015
Solvation Dynamics of Wet Ethaline: Water is the Magic Component journal August 2021
High-order Cu(II) chloro-complexes in LiCl brines: Insights from density function theory and molecular dynamics journal September 2015
[CuCl3] and [CuCl4]2− Hydrates in Concentrated Aqueous Solution: A Density Functional Theory and ab Initio Study journal April 2011
Species fine structure of transition metal Cu(II) in aqueous chloride-bearing solutions: Insights from X-ray absorption spectroscopy and ab initio XANES calculations journal March 2017
A spectroscopic study of solvent effects on the formation of Cu(ii)–chloride complexes in aqueous solution journal January 2021
Vibrational Probe of Aqueous Electrolytes: The Field Is Not Enough journal July 2020
Water or Anion? Uncovering the Zn 2+ Solvation Environment in Mixed Zn(TFSI) 2 and LiTFSI Water-in-Salt Electrolytes journal September 2021
Are There Stable Ion-Pairs in Room-Temperature Ionic Liquids? Molecular Dynamics Simulations of 1- n -Butyl-3-methylimidazolium Hexafluorophosphate journal November 2009
Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1- n -Butyl-3-methylimidazolium Bromide journal February 2011
Water-In-Salt LiTFSI Aqueous Electrolytes (2): Transport Properties and Li + Dynamics Based on Molecular Dynamics Simulations journal November 2021
Electrochemistry of High Concentration Copper Chloride Complexes journal July 2013
Water-in-Salt LiTFSI Aqueous Electrolytes. 1. Liquid Structure from Combined Molecular Dynamics Simulation and Experimental Studies journal April 2021