Ion Association and Electrolyte Structure at Surface Films in Lithium-Ion Batteries

New Concepts in Electrolytes

(2020) Matthew Li et al.   CHEMICAL REVIEWS

Influence of Polarizability on the Prediction of the Electrical Double Layer Structure in a Clay Mesopore: A Molecular Dynamics Study

(2020) Sébastien Le Crom et al.   Journal of Physical Chemistry C

Understanding the Relationships between Morphology, Solid Electrolyte Interphase Composition, and Coulombic Efficiency of Lithium Metal

(2020) Yitao He et al.   ACS Applied Materials & Interfaces

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

(2020) Thomas D. Kühne et al.   JOURNAL OF CHEMICAL PHYSICS

Competitive Interactions at Electrolyte/Octanol Interfaces: A Molecular Perspective

(2020) Nitesh Kumar et al.   Journal of Physical Chemistry C

A practical guide to biologically relevant molecular simulations with charge scaling for electronic polarization

(2020) E. Duboué-Dijon et al.   JOURNAL OF CHEMICAL PHYSICS

Investigating the Mechanism of Lithium Transport at Solid Electrolyte Interphases

(2020) Ryan Jorn et al.   Journal of Physical Chemistry C

Opportunities and Challenges of High-Energy Lithium Metal Batteries for Electric Vehicle Applications

(2020) Shuru Chen et al.   ACS Energy Letters

Regulating Anions in the Solvation Sheath of Lithium Ions for Stable Lithium Metal Batteries

(2019) Xue-Qiang Zhang et al.   ACS Energy Letters

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

(2019) Dmitry Bedrov et al.   CHEMICAL REVIEWS

Understanding Water Structure in an Ion-Pair Solvation Shell in the Vicinity of a Water/Membrane Interface

(2019) Myong In Oh et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Probing Electric Double Layer Composition via in-Situ Vibrational Spectroscopy and Molecular Simulations

(2019) Jonathan H. Raberg et al.   Journal of Physical Chemistry Letters

Sodium Halide Adsorption and Water Structure at the α-Alumina(0001)/Water Interface

(2019) Ruiyu Wang et al.   Journal of Physical Chemistry C

Evolution of the Solid–Electrolyte Interphase on Carbonaceous Anodes Visualized by Atomic-Resolution Cryogenic Electron Microscopy

(2019) William Huang et al.   NANO LETTERS

Charge Scaling Manifesto: A Way of Reconciling the Inherently Macroscopic and Microscopic Natures of Molecular Simulations

(2019) Brian J. Kirby et al.   Journal of Physical Chemistry Letters

Distinct Nanoscale Interphases and Morphology of Lithium Metal Electrodes Operating at Low Temperatures

(2019) Akila C. Thenuwara et al.   NANO LETTERS

Specific ion effects at graphitic interfaces

(2019) Cheng Zhan et al.   Nature Communications

Ion Distribution and Hydration Structure at Solid–Liquid Interface between NaCl Crystal and Its Solution

(2019) Feng Liu et al.   ACS Omega

Anodic decomposition of surface films on high voltage spinel surfaces—Density function theory and experimental study

(2019) Kevin Leung et al.   JOURNAL OF CHEMICAL PHYSICS

Developing High-Performance Lithium Metal Anode in Liquid Electrolytes: Challenges and Progress

(2018) Sa Li et al.   ADVANCED MATERIALS

Effect of electrolyte on the nanostructure of the solid electrolyte interphase (SEI) and performance of lithium metal anodes

(2018) Sunhyung Jurng et al.   Energy & Environmental Science

Rate theory of ion pairing at the water liquid–vapor interface: A case of sodium iodide

(2018) Liem X. Dang et al.   JOURNAL OF CHEMICAL PHYSICS

The influence of polarizability and charge transfer on specific ion effects in the dynamics of aqueous salt solutions

(2018) Mary Nguyen et al.   JOURNAL OF CHEMICAL PHYSICS

Hydration and dehydration of monovalent cations near an electrode surface

(2018) Kenji Kiyohara et al.   JOURNAL OF CHEMICAL PHYSICS

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

Ion Solvation and Dynamics at Solid Electrolyte Interphases: A Long Way from Bulk?

(2018) Lauren Raguette et al.   Journal of Physical Chemistry C

Effect of Halide Anions on the Structure and Dynamics of Water Next to an Alumina (0001) Surface

(2018) Aashish Tuladhar et al.   Journal of Physical Chemistry C

Progress and future prospects of high-voltage and high-safety electrolytes in advanced lithium batteries: from liquid to solid electrolytes

(2018) Shimou Chen et al.   Journal of Materials Chemistry A

Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions

(2018) Mangesh I. Chaudhari et al.   Topics in Current Chemistry

Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries

(2018) Aiping Wang et al.   npj Computational Materials

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

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

Ion at air-water interface enhances capillary wave fluctuations: Energetics of ion adsorption

(2018) Yanbin Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nanostructural and Electrochemical Evolution of the Solid-Electrolyte Interphase on CuO Nanowires Revealed by Cryogenic-Electron Microscopy and Impedance Spectroscopy

(2018) William Huang et al.   ACS Nano

Lithium ion, lithium metal, and alternative rechargeable battery technologies: the odyssey for high energy density

(2017) Tobias Placke et al.   JOURNAL OF SOLID STATE ELECTROCHEMISTRY

Formation of Reversible Solid Electrolyte Interface on Graphite Surface from Concentrated Electrolytes

(2017) Dongping Lu et al.   NANO LETTERS

The path towards sustainable energy

(2017) Steven Chu et al.   NATURE MATERIALS

Mechanism of ion adsorption to aqueous interfaces: Graphene/water vs. air/water

(2017) Debra L. McCaffrey et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Fluoroethylene Carbonate as an Important Component for the Formation of an Effective Solid Electrolyte Interphase on Anodes and Cathodes for Advanced Li-Ion Batteries

(2017) Elena Markevich et al.   ACS Energy Letters

Ion clustering in aqueous salt solutions near the liquid/vapor interface

(2016) Smith et al.   Condensed Matter 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

Solvation Structure and Dynamics of the Lithium Ion in Organic Carbonate-Based Electrolytes: A Time-Dependent Infrared Spectroscopy Study

(2016) Kristen D. Fulfer et al.   Journal of Physical Chemistry C

Synergetic Effects of Inorganic Components in Solid Electrolyte Interphase on High Cycle Efficiency of Lithium Ion Batteries

(2016) Qinglin Zhang et al.   NANO LETTERS

Competitive lithium solvation of linear and cyclic carbonates from quantum chemistry

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

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

Models of Ion Solvation Thermodynamics in Ethylene Carbonate and Propylene Carbonate

(2015) Ayse Arslanargin 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

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

Electrode–Electrolyte Interface in Li-Ion Batteries: Current Understanding and New Insights

(2015) Magali Gauthier et al.   Journal of Physical Chemistry Letters

Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates

(2015) Dorothea Golze et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ion Scattering Studies of Molecular Structure at Liquid Surfaces with Applications in Industrial and Biological Systems

(2014) Gunther Andersson et al.   CHEMICAL REVIEWS

Electrolytes and Interphases in Li-Ion Batteries and Beyond

(2014) Kang Xu   CHEMICAL REVIEWS

Molecular dynamics study of salt–solution interface: Solubility and surface charge of salt in water

(2014) Kazuya Kobayashi et al.   JOURNAL OF CHEMICAL PHYSICS

Interfacial Structure and Dynamics of the Lithium Alkyl Dicarbonate SEI Components in Contact with the Lithium Battery Electrolyte

(2014) Oleg Borodin et al.   Journal of Physical Chemistry C

Combined quantum chemical/Raman spectroscopic analyses of Li+ cation solvation: Cyclic carbonate solvents—Ethylene carbonate and propylene carbonate

(2014) Joshua L. Allen et al.   JOURNAL OF POWER SOURCES

Water-mediated ion-ion interactions are enhanced at the water vapor-liquid interface

(2014) V. Venkateshwaran et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Extreme surface propensity of halide ions in water

(2014) Lukasz Piatkowski et al.   Nature Communications

Cooperative Slowdown of Water Rotation near Densely Charged Ions Is Intense but Short-Ranged

(2013) Ana Vila Verde et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Molecular Dynamics Simulations and Experimental Study of Lithium Ion Transport in Dilithium Ethylene Dicarbonate

(2013) Oleg Borodin et al.   Journal of Physical Chemistry C

Role of Solution Structure in Solid Electrolyte Interphase Formation on Graphite with LiPF6 in Propylene Carbonate

(2013) Mengyun Nie et al.   Journal of Physical Chemistry C

Understanding Li+–Solvent Interaction in Nonaqueous Carbonate Electrolytes with 17O NMR

(2013) Xavier Bogle et al.   Journal of Physical Chemistry Letters

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

A Computationally Efficient Treatment of Polarizable Electrochemical Cells Held at a Constant Potential

(2012) Matt K. Petersen et al.   Journal of Physical Chemistry C

Correlating Li+ Solvation Sheath Structure with Interphasial Chemistry on Graphite

(2012) Arthur von Wald Cresce et al.   Journal of Physical Chemistry C

Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization

(2012) Mario Vazdar et al.   Journal of Physical Chemistry Letters

Elucidating the mechanism of selective ion adsorption to the liquid water surface

(2012) D. E. Otten et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Molecular Dynamics Simulation Studies of the Structure of a Mixed Carbonate/LiPF6 Electrolyte near Graphite Surface as a Function of Electrode Potential

(2011) Jenel Vatamanu et al.   Journal of Physical Chemistry C

Accounting for electronic polarization in non-polarizable force fields

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

Computational Study on the Solubility of Lithium Salts Formed on Lithium Ion Battery Negative Electrode in Organic Solvents

(2010) Ken Tasaki et al.   Journal of Physical Chemistry C

Spectroscopic evidence for the specific Na+ and K+ interactions with the hydrogen-bonded water molecules at the electrolyte aqueous solution surfaces

(2009) Ran-ran Feng et al.   JOURNAL OF CHEMICAL PHYSICS

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

Molecular Dynamics Simulations of the Dynamic and Energetic Properties of Alkali and Halide Ions Using Water-Model-Specific Ion Parameters

(2009) In Suk Joung et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A molecular dynamics simulation study of LiFePO4/electrolyte interfaces: structure and Li+ transport in carbonate and ionic liquid electrolytes

(2009) Grant D. Smith et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Solid Electrolyte Interphase – The Most Important and the Least Understood Solid Electrolyte in Rechargeable Li Batteries

(2009) Martin Winter   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Anion Fractionation and Reactivity at Air/Water:Methanol Interfaces. Implications for the Origin of Hofmeister Effects

(2008) Jie Cheng et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electrostatic Properties of Aqueous Salt Solution Interfaces: A Comparison of Polarizable and Nonpolarizable Ion Models

(2008) G. Lee Warren et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ions at Aqueous Interfaces: From Water Surface to Hydrated Proteins

(2007) Pavel Jungwirth et al.   Annual Review of Physical Chemistry