Atomistic modelling approaches to understanding the interfaces of ionic liquid electrolytes for batteries and electrochemical devices

Interphase control for high performance lithium metal batteries using ether aided ionic liquid electrolyte

(2022) Urbi Pal et al.   Energy & Environmental Science

Structure, Composition, Transport Properties, and Electrochemical Performance of the Electrode‐Electrolyte Interphase in Non‐Aqueous Na‐Ion Batteries

(2022) Miguel Ángel Muñoz‐Márquez et al.   Advanced Materials Interfaces

Machine learning for the prediction of viscosity of ionic liquid–water mixtures

(2022) Yuqiu Chen et al.   JOURNAL OF MOLECULAR LIQUIDS

Benchmarking machine learning methods for modeling physical properties of ionic liquids

(2022) Igor Baskin et al.   JOURNAL OF MOLECULAR LIQUIDS

CDFTPY: A python package for performing classical density functional theory calculations for molecular liquids

(2022) Marat Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents

(2021) Kateryna Goloviznina et al.   Journal of Chemical Theory and Computation

Understanding the electric field‐depended structure variation of functional ionic liquids at the electrode interface

(2021) Jingyu Qin et al.   ChemElectroChem

Ionic Liquids for Supercapacitive Energy Storage: A Mini-Review

(2021) Ling Miao et al.   ENERGY & FUELS

Recent Advance in Ionic‐Liquid‐Based Electrolytes for Rechargeable Metal‐Ion Batteries

(2021) Wenjun Zhou et al.   Advanced Science

LAMMPS - A flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

(2021) Aidan P. Thompson et al.   COMPUTER PHYSICS COMMUNICATIONS

Developing Machine Learning Models for Ionic Conductivity of Imidazolium-Based Ionic Liquids

(2021) Pratik Dhakal et al.   FLUID PHASE EQUILIBRIA

Insight into SEI Growth in Li-Ion Batteries using Molecular Dynamics and Accelerated Chemical Reactions

(2021) Lorena Alzate-Vargas et al.   Journal of Physical Chemistry C

Interfaces in Solid Electrolyte Interphase: Implications for Lithium-Ion Batteries

(2021) Zeeshan Ahmad et al.   Journal of Physical Chemistry C

Abnormal Enhanced Free Ions of Ionic Liquids Confined in Carbon Nanochannels

(2021) Mi Wang et al.   Journal of Physical Chemistry Letters

Capacitance and Structure of Electric Double Layers: Comparing Brownian Dynamics and Classical Density Functional Theory

(2021) Peter Cats et al.   JOURNAL OF SOLUTION CHEMISTRY

Accelerated Atomistic Modeling of Solid-State Battery Materials With Machine Learning

(2021) Haoyue Guo et al.   Frontiers in Energy Research

Stable and Efficient Lithium Metal Anode Cycling through Understanding the Effects of Electrolyte Composition and Electrode Preconditioning

(2021) Dmitrii Rakov et al.   CHEMISTRY OF MATERIALS

Tuning force field parameters of ionic liquids using machine learning techniques

(2021) Rafikul Islam et al.   COMPUTATIONAL MATERIALS SCIENCE

Structure and Capacitance of Electrical Double Layers in Tricationic Ionic Liquids with Organic Solvents

(2021) Dan-Dan Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Experimental Evidence of Long-Lived Electric Fields of Ionic Liquid Bilayers

(2021) Mattia Belotti et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Influence of Anion Structure on the Ionic Liquids/Au (100) Interface by Molecular Dynamics Simulations

(2021) Yue Wang et al.   LANGMUIR

The importance of electrode interfaces and interphases for rechargeable metal batteries

(2021) Jelena Popovic   Nature Communications

Estimation of solubility of acid gases in ionic liquids using different machine learning methods

(2021) Haijun Feng et al.   JOURNAL OF MOLECULAR LIQUIDS

High‐Safety and High‐Energy‐Density Lithium Metal Batteries in a Novel Ionic‐Liquid Electrolyte

(2020) Hao Sun et al.   ADVANCED MATERIALS

Li2O Solid Electrolyte Interphase: Probing Transport Properties at the Chemical Potential of Lithium

(2020) Rui Guo et al.   CHEMISTRY OF MATERIALS

Effect of Switching the Length of Alkyl Chains on Electric Double Layer Structure and Differential Capacitance at the Electrode Interface of Quaternary Ammonium-Based Ionic Liquids Studied Using Molecular Dynamics Simulation

(2020) Seiji Katakura et al.   Journal of Physical Chemistry C

Engineering high-energy-density sodium battery anodes for improved cycling with superconcentrated ionic-liquid electrolytes

(2020) Dmitrii A. Rakov et al.   NATURE MATERIALS

Electrolytes and Interphases in Sodium‐Based Rechargeable Batteries: Recent Advances and Perspectives

(2020) Gebrekidan Gebresilassie Eshetu et al.   Advanced Energy Materials

Investigating the Mechanism of Lithium Transport at Solid Electrolyte Interphases

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

Understanding the Superior Cycling Performance of Si Anode in Highly Concentrated Phosphonium-based Ionic Liquid Electrolyte

(2020) Khryslyn Arano et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Molecular design for electrolyte solvents enabling energy-dense and long-cycling lithium metal batteries

(2020) Zhiao Yu et al.   Nature Energy

Electrode material–ionic liquid coupling for electrochemical energy storage

(2020) Xuehang Wang et al.   Nature Reviews Materials

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

(2020) Shuru Chen et al.   ACS Energy Letters

Three-Dimensional Molecular Mapping of Ionic Liquids at Electrified Interfaces

(2020) Shan Zhou et al.   ACS Nano

Simulation of a Solvate Ionic Liquid at a Polarizable Electrode with a Constant Potential

(2019) Samuel W. Coles et al.   Journal of Physical Chemistry C

Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality?

(2019) Alejandro A. Franco et al.   CHEMICAL REVIEWS

Microscopic Elucidation of Solid‐electrolyte Interphase (SEI) Film Formation via Atomistic Reaction Simulations: Importance of Functional Groups of Electrolyte and Intact Additive Molecules

(2019) Norio Takenaka et al.   CHEMICAL RECORD

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

(2019) Dmitry Bedrov et al.   CHEMICAL REVIEWS

Tuning Sodium Interfacial Chemistry with Mixed-Anion Ionic Liquid Electrolytes

(2019) Maria Forsyth et al.   ACS Applied Materials & Interfaces

Ionic liquids and derived materials for lithium and sodium batteries

(2018) Qiwei Yang et al.   CHEMICAL SOCIETY REVIEWS

Understanding Ionic Diffusion through SEI Components for Lithium-Ion and Sodium-Ion Batteries: Insights from First-Principles Calculations

(2018) Fernando A. Soto et al.   CHEMISTRY OF MATERIALS

On the temperature dependence of the double layer capacitance of ionic liquids

(2018) Ming Chen et al.   JOURNAL OF ELECTROANALYTICAL CHEMISTRY

Virtual Site OPLS Force Field for Imidazolium-Based Ionic Liquids

(2018) Brian Doherty et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Potential dependent changes in the structural and dynamical properties of 1-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide on graphite electrodes revealed by molecular dynamics simulations

(2018) Hiroo Miyamoto et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Free Energy Landscape for the Entire Transport Cycle of Triose-Phosphate/Phosphate Translocator

(2018) Mizuki Takemoto et al.   STRUCTURE

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

(2018) Aiping Wang et al.   npj Computational Materials

Machine Learning-Assisted Discovery of Solid Li-Ion Conducting Materials

(2018) Austin D. Sendek et al.   CHEMISTRY OF MATERIALS

Revisiting OPLS Force Field Parameters for Ionic Liquid Simulations

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

Decomposition of Ionic Liquids at Lithium Interfaces. 2. Gas Phase Computations

(2017) Justin B. Haskins et al.   Journal of Physical Chemistry C

A Classical Density Functional Study of Clustering in Ionic Liquids at Electrified Interfaces

(2017) Ke Ma et al.   Journal of Physical Chemistry C

Electrode/Electrolyte Interface in the Li–O2 Battery: Insight from Molecular Dynamics Study

(2017) Artem V. Sergeev et al.   Journal of Physical Chemistry C

Molecular dynamics simulation of the structure and interfacial free energy barriers of mixtures of ionic liquids and divalent salts near a graphene wall

(2017) Víctor Gómez-González et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reliability of Constant Charge Method for Molecular Dynamics Simulations on EDLCs in Nanometer and Sub-Nanometer Spaces

(2017) Jinyuan Yang et al.   ChemElectroChem

Chemical and Radiation Stability of Ionic Liquids: A Computational Screening Study

(2016) Niranjan V. Ilawe et al.   Journal of Physical Chemistry C

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

A comparative study of room temperature ionic liquids and their organic solvent mixtures near charged electrodes

(2016) Jenel Vatamanu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

Molecular origin of high free energy barriers for alkali metal ion transfer through ionic liquid–graphene electrode interfaces

(2016) Vladislav Ivaništšev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Non-Faradaic Energy Storage by Room Temperature Ionic Liquids in Nanoporous Electrodes

(2015) Jenel Vatamanu et al.   ACS Nano

Structure and Nanostructure in Ionic Liquids

(2015) Robert Hayes et al.   CHEMICAL REVIEWS

Ionic liquids at charged surfaces: Insight from molecular simulations

(2015) Dmitry Bedrov et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

The General AMBER Force Field (GAFF) Can Accurately Predict Thermodynamic and Transport Properties of Many Ionic Liquids

(2015) K. G. Sprenger et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Screening of Ion–Graphene Electrode Interactions by Ionic Liquids: The Effects of Liquid Structure

(2014) V. Ivaništšev et al.   Journal of Physical Chemistry C

On Electrolyte-Dependent Formation of Solid Electrolyte Interphase Film in Lithium-Ion Batteries: Strong Sensitivity to Small Structural Difference of Electrolyte Molecules

(2014) Norio Takenaka et al.   Journal of Physical Chemistry C

Simulating Supercapacitors: Can We Model Electrodes As Constant Charge Surfaces?

(2012) Céline Merlet et al.   Journal of Physical Chemistry Letters

Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

(2011) Shyue Ping Ong et al.   CHEMISTRY OF MATERIALS

A Classical Density Functional Theory of Ionic Liquids

(2011) Jan Forsman et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the Influence of Surface Topography on the Electric Double Layer Structure and Differential Capacitance of Graphite/Ionic Liquid Interfaces

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

Double Layer in Ionic Liquids: Overscreening versus Crowding

(2011) Martin Z. Bazant et al.   PHYSICAL REVIEW LETTERS

Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids

(2009) Somisetti V. Sambasivarao et al.   Journal of Chemical Theory and Computation

Differential Capacitance of the Electrical Double Layer in Imidazolium-Based Ionic Liquids:  Influence of Potential, Cation Size, and Temperature

(2008) Vera Lockett et al.   Journal of Physical Chemistry C