Ion Pairing, Clustering and Transport in a LiFSI-TMP Electrolyte as Functions of Salt Concentration using Molecular Dynamics Simulations

Determination of charge carrier transport parameters in a polymer electrolyte intended for Li-ion batteries using electrochemical impedance analysis

(2020) T. M. W. J. Bandara et al.   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

Localized High Concentration Electrolytes for High Voltage Lithium–Metal Batteries: Correlation between the Electrolyte Composition and Its Reductive/Oxidative Stability

(2020) Saul Perez Beltran et al.   CHEMISTRY OF MATERIALS

Li-Metal Anode in Dilute Electrolyte LiFSI/TMP: Electrochemical Stability Using Ab Initio Molecular Dynamics

(2020) Diego E. Galvez-Aranda et al.   Journal of Physical Chemistry C

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

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

Sulfolane-Based Highly Concentrated Electrolytes of Lithium Bis(Trifluoromethanesulfonyl)amide: Ionic Transport, Li Ion Coordination and Li-S Battery Performance

(2019) Azusa Nakanishi et al.   Journal of Physical Chemistry C

A review of lithium ion battery failure mechanisms and fire prevention strategies

(2019) Qingsong Wang et al.   PROGRESS IN ENERGY AND COMBUSTION SCIENCE

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

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

Effect of salts on the electrochemical performance of Mg metal‒organic battery

(2019) Jan Bitenc et al.   JOURNAL OF POWER SOURCES

Electrolyte Effect on the Electrochemical Performance of Mild Aqueous Zinc-Electrolytic Manganese Dioxide Batteries

(2019) Huilin Pan et al.   ACS Applied Materials & Interfaces

A high-energy-density and long-life lithium-ion battery via reversible oxide–peroxide conversion

(2019) Yu Qiao et al.   Nature Catalysis

Non-flammable organic electrolyte for sodium-ion batteries

(2019) Yan Yu et al.   ELECTROCHEMISTRY COMMUNICATIONS

30 Years of Lithium-Ion Batteries

(2018) Matthew Li et al.   ADVANCED MATERIALS

A highly concentrated phosphate-based electrolyte for high-safety rechargeable lithium batteries

(2018) Pengcheng Shi et al.   CHEMICAL COMMUNICATIONS

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

Understanding Ion Pairing in High-Salt Concentration Electrolytes Using Classical Molecular Dynamics Simulations and Its Implications for Nonaqueous Li–O2 Batteries

(2018) Abhishek Khetan et al.   Journal of Physical Chemistry C

Effect of LiFSI Concentrations To Form Thickness- and Modulus-Controlled SEI Layers on Lithium Metal Anodes

(2018) Muqin Wang et al.   Journal of Physical Chemistry C

Simulations of a LiF Solid Electrolyte Interphase Cracking on Silicon Anodes Using Molecular Dynamics

(2018) Diego E. Galvez-Aranda et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Benchmarking lithium amide versus amine bonding by charge density and energy decomposition analysis arguments

(2018) Felix Engelhardt et al.   Chemical Science

Dendrite formation in silicon anodes of lithium-ion batteries

(2018) Luis A. Selis et al.   RSC Advances

PEO/garnet composite electrolytes for solid-state lithium batteries: From “ceramic-in-polymer” to “polymer-in-ceramic”

(2018) Long Chen et al.   Nano Energy

Materials for lithium-ion battery safety

(2018) Kai Liu et al.   Science Advances

Effect of Salt Concentration on Ion Clustering and Transport in Polymer Solid Electrolytes: A Molecular Dynamics Study of PEO–LiTFSI

(2018) Nicola Molinari et al.   CHEMISTRY OF MATERIALS

Li-Ion Battery Fire Hazards and Safety Strategies

(2018) Lingxi Kong et al.   Energies

Structure and mechanisms underlying ion transport in ternary polymer electrolytes containing ionic liquids

(2017) Santosh Mogurampelly et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics simulations of the first charge of a Li-ion—Si-anode nanobattery

(2017) Diego E. Galvez-Aranda et al.   JOURNAL OF MOLECULAR MODELING

Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations

(2017) Victor Ponce et al.   Journal of Physical Chemistry C

Oxygen Reduction Reaction in Highly Concentrated Electrolyte Solutions of Lithium Bis(trifluoromethanesulfonyl)amide/Dimethyl Sulfoxide

(2017) Ryoichi Tatara et al.   Journal of Physical Chemistry C

Understanding the role of lithium sulfide clusters in lithium–sulfur batteries

(2017) Tong Yu et al.   Journal of Materials Chemistry A

Effects of High and Low Salt Concentration in Electrolytes at Lithium–Metal Anode Surfaces

(2016) Luis E. Camacho-Forero et al.   Journal of Physical Chemistry C

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

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

Superconcentrated electrolytes for a high-voltage lithium-ion battery

(2016) Jianhui Wang et al.   Nature Communications

Elucidating the Performance Limitations of Lithium-ion Batteries due to Species and Charge Transport through Five Characteristic Parameters

(2016) Fangming Jiang et al.   Scientific Reports

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

(2015) Julian Kalhoff et al.   ChemSusChem

Polymer-ionic liquid ternary systems for Li-battery electrolytes: Molecular dynamics studies of LiTFSI in a EMIm-TFSI and PEO blend

(2015) Luciano T. Costa et al.   JOURNAL OF CHEMICAL PHYSICS

Review—Superconcentrated Electrolytes for Lithium Batteries

(2015) Yuki Yamada et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

High rate and stable cycling of lithium metal anode

(2015) Jiangfeng Qian et al.   Nature Communications

Understanding the interactions of phosphonate-based flame-retarding additives with graphitic anode for lithium ion batteries

(2013) Jinkui Feng et al.   ELECTROCHIMICA ACTA

Effect of ion structure on conductivity in lithium-doped ionic liquid electrolytes: A molecular dynamics study

(2013) Hongjun Liu et al.   JOURNAL OF CHEMICAL PHYSICS

The Li-Ion Rechargeable Battery: A Perspective

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

The Birth of the Lithium-Ion Battery

(2012) Akira Yoshino   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

Ionic Liquid Based Lithium Battery Electrolytes: Charge Carriers and Interactions Derived by Density Functional Theory Calculations

(2011) Knut Angenendt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Lithium batteries: Status, prospects and future

(2009) Bruno Scrosati et al.   JOURNAL OF POWER SOURCES

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

On the concept of ionicity in ionic liquids

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

Application of Static Charge Transfer within an Ionic-Liquid Force Field and Its Effect on Structure and Dynamics

(2008) Tristan G. A. Youngs et al.   CHEMPHYSCHEM

Assessing the Perdew-Burke-Ernzerhof exchange-correlation density functional revised for metallic bulk and surface systems

(2008) M. Ropo et al.   PHYSICAL REVIEW B