Transport Phenomena in Low Temperature Lithium-Ion Battery Electrolytes

Ion Correlations and Their Impact on Transport in Polymer-Based Electrolytes

(2021) Kara D. Fong et al.   MACROMOLECULES

Interfacial Effects on Transport Coefficient Measurements in Li-ion Battery Electrolytes

(2021) Helen K. Bergstrom et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Role of Viscosity in Deviations from the Nernst–Einstein Relation

(2020) Yunqi Shao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Influence of Ether Solvent and Anion Coordination on Electrochemical Behavior in Calcium Battery Electrolytes

(2020) Nathan T. Hahn et al.   ACS Applied Energy Materials

Transport phenomena in electrolyte solutions: Non‐equilibrium thermodynamics and statistical mechanics

(2020) Kara D. Fong et al.   AICHE JOURNAL

Impact of Hydration and Sulfonation on the Morphology and Ionic Conductivity of Sulfonated Poly(phenylene) Proton Exchange Membranes

(2019) Eric G. Sorte et al.   MACROMOLECULES

Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields

(2019) Dmitry Bedrov et al.   CHEMICAL REVIEWS

Correlations from Ion Pairing and the Nernst-Einstein Equation

(2019) Arthur France-Lanord et al.   PHYSICAL REVIEW LETTERS

Ion Transport and the True Transference Number in Nonaqueous Polyelectrolyte Solutions for Lithium Ion Batteries

(2019) Kara D. Fong et al.   ACS Central Science

On the Use of the Angell–Walden Equation To Determine the “Ionicity” of Molten Salts and Ionic Liquids

(2019) Kenneth R. Harris   JOURNAL OF PHYSICAL CHEMISTRY B

The influence of FEC on the solvation structure and reduction reaction of LiPF6/EC electrolytes and its implication for solid electrolyte interphase formation

(2019) Tingzheng Hou et al.   Nano Energy

Transport in Superconcentrated LiPF6 and LiBF4/Propylene Carbonate Electrolytes

(2019) Julian Self et al.   ACS Energy Letters

Ion Mobilities, Transference Numbers, and Inverse Haven Ratios of Polymeric Ionic Liquids

(2019) Zidan Zhang et al.   ACS Macro Letters

Theoretical evaluation of ethylene carbonate anion transport and its impact on solid electrolyte interphase formation

(2018) Mathew J. Boyer et al.   ELECTROCHIMICA ACTA

A Study of the Physical Properties of Li-Ion Battery Electrolytes Containing Esters

(2018) E. R. Logan et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Polarizable Molecular Dynamics and Experiments of 1,2-Dimethoxyethane Electrolytes with Lithium and Sodium Salts: Structure and Transport Properties

(2018) Thilanga P. Liyana-Arachchi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Comparing Two Electrochemical Approaches for Measuring Transference Numbers in Concentrated Electrolytes

(2018) Danielle M. Pesko et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Revisiting OPLS Force Field Parameters for Ionic Liquid Simulations

(2017) Brian Doherty et al.   Journal of Chemical Theory and Computation

Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes)

(2017) Nathalia S. V. Barbosa et al.   JOURNAL OF MOLECULAR MODELING

Enhancing Cation Diffusion and Suppressing Anion Diffusion via Lewis-Acidic Polymer Electrolytes

(2017) Brett M. Savoie et al.   Journal of Physical Chemistry Letters

Determination of Mass Transfer Parameters and Ionic Association of LiPF6: Organic Carbonates Solutions

(2017) Sergey A. Krachkovskiy et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Promising Routes to a High Li+ Transference Number Electrolyte for Lithium Ion Batteries

(2017) Kyle M. Diederichsen et al.   ACS Energy Letters

A salient effect of density on the dynamics of nonaqueous electrolytes

(2017) Sungho Han   Scientific Reports

Monte Carlo simulations of water solubility in ionic liquids: A force field assessment

(2016) Eliseo Marin-Rimoldi et al.   FLUID PHASE EQUILIBRIA

Novel Na+ Ion Diffusion Mechanism in Mixed Organic–Inorganic Ionic Liquid Electrolyte Leading to High Na+ Transference Number and Stable, High Rate Electrochemical Cycling of Sodium Cells.

(2016) Maria Forsyth et al.   Journal of Physical Chemistry C

Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry

(2016) Oleg Borodin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method

(2015) Yong Zhang et al.   Journal of Chemical Theory and Computation

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

(2015) Mitchell T. Ong et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Anion Solvation in Carbonate-Based Electrolytes

(2015) Arthur von Wald Cresce et al.   Journal of Physical Chemistry C

Dielectric Constants for Quantum Chemistry and Li-Ion Batteries: Solvent Blends of Ethylene Carbonate and Ethyl Methyl Carbonate

(2015) David S. Hall et al.   Journal of Physical Chemistry C

Role of Mixed Solvation and Ion Pairing in the Solution Structure of Lithium Ion Battery Electrolytes

(2015) Daniel M. Seo et al.   Journal of Physical Chemistry C

Flammability of Li-Ion Battery Electrolytes: Flash Point and Self-Extinguishing Time Measurements

(2015) S. Hess et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Proton Dissociation of Sulfonated Polysulfones: Influence of Molecular Structure and Conformation

(2015) Andreas Wohlfarth et al.   MACROMOLECULES

Systematic Computational and Experimental Investigation of Lithium-Ion Transport Mechanisms in Polyester-Based Polymer Electrolytes

(2015) Michael A. Webb et al.   ACS Central Science

Coordination Number of Li+ in Nonaqueous Electrolyte Solutions Determined by Molecular Rotational Measurements

(2014) Kaijun Yuan et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quantitative Prediction of Physical Properties of Imidazolium Based Room Temperature Ionic Liquids through Determination of Condensed Phase Site Charges: A Refined Force Field

(2014) Anirban Mondal et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Safe and performant electrolytes for supercapacitor. Investigation of esters/carbonate mixtures

(2013) E. Perricone et al.   JOURNAL OF POWER SOURCES

Temperature Dependence of Self-Diffusion Coefficients of Ions and Solvents in Ethylene Carbonate, Propylene Carbonate, and Diethyl Carbonate Single Solutions and Ethylene Carbonate + Diethyl Carbonate Binary Solutions of LiPF6 Studied by NMR

(2012) Kikuko Hayamizu   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Li+-solvation/desolvation dictates interphasial processes on graphitic anode in Li ion cells

(2012) Kang Xu et al.   JOURNAL OF MATERIALS RESEARCH

Preferential Solvation of Li+ Directs Formation of Interphase on Graphitic Anode

(2011) Arthur von Cresce et al.   ELECTROCHEMICAL AND SOLID STATE LETTERS

MDAnalysis: A toolkit for the analysis of molecular dynamics simulations

(2011) Naveen Michaud-Agrawal et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

GBL-based electrolyte for Li-ion battery: thermal and electrochemical performance

(2011) Dmitry Belov et al.   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

Polarizability versus mobility: atomistic force field for ionic liquids

(2011) Vitaly Chaban   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accounting for electronic polarization in non-polarizable force fields

(2011) Igor Leontyev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Investigation of solvation in lithium ion battery electrolytes by NMR spectroscopy

(2010) Li Yang et al.   JOURNAL OF MOLECULAR LIQUIDS

Detailed Molecular Dynamics Simulations of a Model NaPSS in Water

(2010) Jan-Michael Y. Carrillo et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Lithium-Ion Electrolytes Containing Ester Cosolvents for Improved Low Temperature Performance

(2010) M. C. Smart et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF6

(2009) Oleg Borodin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the concept of ionicity in ionic liquids

(2009) Douglas R. MacFarlane et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Study on γ-butyrolactone for LiBOB-based electrolytes

(2008) Jia-yuan Huang et al.   JOURNAL OF POWER SOURCES