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

Effects of ionic liquids on cation dynamics in amorphous polyethylene oxide electrolytes

(2014) Joyjit Chattoraj et al.   JOURNAL OF CHEMICAL PHYSICS

A Quantum Chemistry Study for Ionic Liquids Applied to Gas Capture and Separation

(2014) Giane B. Damas et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Simulation Study of the Lithium Ion Transport Mechanism in Ternary Polymer Electrolytes: The Critical Role of the Segmental Mobility

(2014) Diddo Diddens et al.   JOURNAL OF PHYSICAL CHEMISTRY B

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

Comparison of Force Fields on the Basis of Various Model Approaches-How To Design the Best Model for the [CnMIM][NTf2] Family of Ionic Liquids

(2013) Thorsten Köddermann et al.   CHEMPHYSCHEM

Solvation Structure of Poly(ethylene glycol) in Ionic Liquids Studied by High-energy X-ray Diffraction and Molecular Dynamics Simulations

(2013) Hanako Asai et al.   MACROMOLECULES

Atomistic Simulations of Poly(ethylene oxide) in Water and an Ionic Liquid at Room Temperature

(2013) Jagannath Mondal et al.   MACROMOLECULES

Lithium Ion Transport Mechanism in Ternary Polymer Electrolyte-Ionic Liquid Mixtures: A Molecular Dynamics Simulation Study

(2013) Diddo Diddens et al.   ACS Macro Letters

Factors Controlling the Diffusion of Ions in Ionic Liquids

(2012) Seiji Tsuzuki   CHEMPHYSCHEM

Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments

(2012) Florian Dommert et al.   CHEMPHYSCHEM

Ionic mobility in ternary polymer electrolytes for lithium-ion batteries

(2012) Mario Joost et al.   ELECTROCHIMICA ACTA

Photoinduced Proton-Coupled Electron Transfer of Hydrogen-Bonded p-Nitrophenylphenol–Methylamine Complex in Solution

(2012) Chaehyuk Ko et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant

(2011) Carl Caleman et al.   Journal of Chemical Theory and Computation

3D lithium ion batteries—from fundamentals to fabrication

(2011) Matthew Roberts et al.   JOURNAL OF MATERIALS CHEMISTRY

Liquid Structure of and Li+Ion Solvation in Bis(trifluoromethanesulfonyl)amide Based Ionic Liquids Composed of 1-Ethyl-3-methylimidazolium andN-Methyl-N-propylpyrrolidinium Cations

(2011) Yasuhiro Umebayashi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A new force field model for the simulation of transport properties of imidazolium-based ionic liquids

(2011) Vitaly V. Chaban et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polarizability versus mobility: atomistic force field for ionic liquids

(2011) Vitaly Chaban   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Lithium ion transport and ion–polymer interaction in PEO based polymer electrolyte plasticized with ionic liquid

(2011) Yogesh Kumar et al.   SOLID STATE IONICS

Correlation between Dynamic Heterogeneity and Local Structure in a Room-Temperature Ionic Liquid: A Molecular Dynamics Study of [bmim][PF6]

(2010) Soumya S. Sarangi et al.   CHEMPHYSCHEM

Molecular Dynamics Simulation and Pulsed-Field Gradient NMR Studies of Bis(fluorosulfonyl)imide (FSI) and Bis[(trifluoromethyl)sulfonyl]imide (TFSI)-Based Ionic Liquids

(2010) Oleg Borodin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Origin of the Low-Viscosity of [emim][(FSO2)2N] Ionic Liquid and Its Lithium Salt Mixture: Experimental and Theoretical Study of Self-Diffusion Coefficients, Conductivities, and Intermolecular Interactions

(2010) Seiji Tsuzuki et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Influence of Polarization on Structural, Thermodynamic, and Dynamic Properties of Ionic Liquids Obtained from Molecular Dynamics Simulations

(2010) Dmitry Bedrov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Undoing Lithium Ion Association in Ionic Liquids through the Complexation by Oligoethers

(2010) Paul M. Bayley et al.   Journal of Physical Chemistry C

Room temperature lithium polymer batteries based on ionic liquids

(2010) G.B. Appetecchi et al.   JOURNAL OF POWER SOURCES

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

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

Molecular simulation of ionic liquids: current status and future opportunities

(2009) E J Maginn   JOURNAL OF PHYSICS-CONDENSED MATTER

Molecular dynamics simulation of imidazolium-based ionic liquids. I. Dynamics and diffusion coefficient

(2008) M. H. Kowsari et al.   JOURNAL OF CHEMICAL PHYSICS

Ionization Condition of Lithium Ionic Liquid Electrolytes under the Solvation Effect of Liquid and Solid Solvents

(2008) Tatsuya Umecky et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Liquid Structure of Room-Temperature Ionic Liquid, 1-Ethyl-3-methylimidazolium Bis-(trifluoromethanesulfonyl) Imide

(2008) Kenta Fujii et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electrochemical Characterization of Two Types of PEO-Based Polymer Electrolytes with Room-Temperature Ionic Liquids

(2008) Changbao Zhu et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Building better batteries

(2008) M. Armand et al.   NATURE