Solvation shell dynamics explains charge transport characteristics of LIB electrolytes

A novel approach to ligand-exchange rates applied to lithium-ion battery and sodium-ion battery electrolytes

(2020) Gustav Åvall et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of salt concentration on properties of mixed carbonate-based electrolyte for Li-ion batteries: a molecular dynamics simulation study

(2020) Hasty Haghkhah et al.   JOURNAL OF MOLECULAR MODELING

Molecular dynamics study of propylene carbonate based concentrated electrolyte solutions for lithium ion batteries

(2019) Mahesh Mynam et al.   JOURNAL OF MOLECULAR LIQUIDS

Mechanism and effect of thermal degradation on electrolyte ionic diffusivity in Li-ion batteries: A molecular dynamics study

(2019) Tianhan Gao et al.   ELECTROCHIMICA ACTA

Dynamic Ion Correlations in Solid and Liquid Electrolytes: How Do They Affect Charge and Mass Transport?

(2019) N. M. Vargas‐Barbosa et al.   ChemElectroChem

Molecular dynamics investigation of electric field altered behavior of lithium ion battery electrolytes

(2019) Bharath Ravikumar et al.   JOURNAL OF MOLECULAR LIQUIDS

Molecular Dynamics Investigation of Correlations in Ion Transport in MeTFSI/EMIM–TFSI (Me = Li, Na) Electrolytes

(2019) Piotr Kubisiak et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Improving salt-to-solvent ratio to enable high-voltage electrolyte stability for advanced Li-ion batteries

(2018) O.A. Drozhzhin et al.   ELECTROCHIMICA ACTA

Effect of Salt Concentration on Properties of Lithium Ion Battery Electrolytes: A Molecular Dynamics Study

(2018) Bharath Ravikumar et al.   Journal of Physical Chemistry C

Multinuclear magnetic resonance investigation of cation-anion and anion-solvent interactions in carbonate electrolytes

(2018) Jing Peng et al.   JOURNAL OF POWER SOURCES

Charge Transport in [Li(tetraglyme)][bis(trifluoromethane) sulfonimide] Solvate Ionic Liquids: Insight from Molecular Dynamics Simulations

(2018) Dengpan Dong et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solvent and Salt Effect on Lithium Ion Solvation and Contact Ion Pair Formation in Organic Carbonates: A Quantum Chemical Perspective

(2018) Veerapandian Ponnuchamy et al.   Journal of Physical Chemistry C

Li+ solvation and kinetics of Li+–BF4−/PF6− ion pairs in ethylene carbonate. A molecular dynamics study with classical rate theories

(2017) Tsun-Mei Chang et al.   JOURNAL OF CHEMICAL PHYSICS

Dielectric Properties of Organic Solvents in an Electric Field

(2017) Isaak N. Daniels et al.   Journal of Physical Chemistry C

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

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

Effect of water on structure and dynamics of [BMIM][PF6] ionic liquid: An all-atom molecular dynamics simulation investigation

(2016) Anirban Sharma et al.   JOURNAL OF CHEMICAL PHYSICS

Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion

(2016) Mangesh I. Chaudhari et al.   Journal of Chemical Theory and Computation

Lithium-Ion Model Behavior in an Ethylene Carbonate Electrolyte Using Molecular Dynamics

(2016) Narendra Kumar et al.   Journal of Physical Chemistry C

Dual-Carbon Battery Using High Concentration LiPF6in Dimethyl Carbonate (DMC) Electrolyte

(2016) Seiji Miyoshi et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Structure and Li+ ion transport in a mixed carbonate/LiPF6 electrolyte near graphite electrode surfaces: a molecular dynamics study

(2016) Mathew J. Boyer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Superconcentrated electrolytes for a high-voltage lithium-ion battery

(2016) Jianhui Wang et al.   Nature Communications

Calculations of shear viscosity, electric conductivity and diffusion coefficients of aqueous sodium perchlorate solutions from molecular dynamics simulations

(2016) Krzysztof Nieszporek et al.   Computational and Theoretical Chemistry

Safer Electrolytes for Lithium-Ion Batteries: State of the Art and Perspectives

(2015) Julian Kalhoff et al.   ChemSusChem

Homogeneous SPC/E water nucleation in large molecular dynamics simulations

(2015) Raymond Angélil et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum chemical studies on nanostructures of the hydrated methylimidazolium–based ionic liquids

(2015) Hossein Roohi et al.   JOURNAL OF MOLECULAR MODELING

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

Li+ Solvation in Pure, Binary, and Ternary Mixtures of Organic Carbonate Electrolytes

(2015) Ioannis Skarmoutsos et al.   Journal of Physical Chemistry C

A new co-solvent for wide temperature lithium ion battery electrolytes: 2,2,2-Trifluoroethyl n-caproate

(2015) Wei Lu et al.   JOURNAL OF POWER SOURCES

Natural abundance 17 O nuclear magnetic resonance and computational modeling studies of lithium based liquid electrolytes

(2015) Xuchu Deng et al.   JOURNAL OF POWER SOURCES

Effect of Temperature on the Aging rate of Li Ion Battery Operating above Room Temperature

(2015) Feng Leng et al.   Scientific Reports

Electrolytes and Interphases in Li-Ion Batteries and Beyond

(2014) Kang Xu   CHEMICAL REVIEWS

Recent Progress in Research on High-Voltage Electrolytes for Lithium-Ion Batteries

(2014) Shi Tan et al.   CHEMPHYSCHEM

Diffusional motion of redox centers in carbonate electrolytes

(2014) Kee Sung Han et al.   JOURNAL OF CHEMICAL PHYSICS

Temperature dependent ageing mechanisms in Lithium-ion batteries – A Post-Mortem study

(2014) Thomas Waldmann et al.   JOURNAL OF POWER SOURCES

X-Ray absorption spectroscopy of LiBF4 in propylene carbonate: a model lithium ion battery electrolyte

(2014) Jacob W. Smith et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Investigations on novel electrolytes, solvents and SEI additives for use in lithium-ion batteries: Systematic electrochemical characterization and detailed analysis by spectroscopic methods

(2014) Raphael W. Schmitz et al.   PROGRESS IN SOLID STATE CHEMISTRY

Comparative study on transport properties for LiFAP and LiPF6 in alkyl-carbonates as electrolytes through conductivity, viscosity and NMR self-diffusion measurements

(2013) Patrice Porion et al.   ELECTROCHIMICA ACTA

Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring

(2013) Ryan Jorn et al.   Journal of Physical Chemistry C

The Li-Ion Rechargeable Battery: A Perspective

(2013) John B. Goodenough et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Free-Energy and Structural Analysis of Ion Solvation and Contact Ion-Pair Formation of Li+ with BF4– and PF6– in Water and Carbonate Solvents

(2012) Munetaka Takeuchi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Application of molecular dynamics simulations in molecular property prediction II: Diffusion coefficient

(2011) Junmei Wang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Density Functional Theory Study of the Role of Anions on the Oxidative Decomposition Reaction of Propylene Carbonate

(2011) Lidan Xing et al.   JOURNAL OF PHYSICAL CHEMISTRY A

How Is Charge Transport Different in Ionic Liquids and Electrolyte Solutions?

(2011) Hemant K. Kashyap et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Comparative study of EC/DMC LiTFSI and LiPF6 electrolytes for electrochemical storage

(2011) Mouad Dahbi et al.   JOURNAL OF POWER SOURCES

Scale-dependent diffusion of spheres in solutions of flexible and rigid polymers: mean square displacement and autocorrelation function for FCS and DLS measurements

(2011) Anna Ochab-Marcinek et al.   Soft Matter

Interaction of Li+ ions with ethylene carbonate (EC): Density functional theory calculations

(2010) Mahesh Datt Bhatt et al.   APPLIED SURFACE SCIENCE

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

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

Ion–ion interactions of LiPF6 and LiBF4 in propylene carbonate solutions

(2009) Munetaka Takeuchi et al.   JOURNAL OF MOLECULAR LIQUIDS

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

Are There Stable Ion-Pairs in Room-Temperature Ionic Liquids? Molecular Dynamics Simulations of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate

(2009) Wei Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrogen-bond dynamics of water in a quasi-two-dimensional hydrophobic nanopore slit

(2009) Sungho Han et al.   PHYSICAL REVIEW E

Deciphering the multi-step degradation mechanisms of carbonate-based electrolyte in Li batteries

(2008) Gregory Gachot et al.   JOURNAL OF POWER SOURCES