Nanoscale modelling of polymer electrolytes for rechargeable batteries
Published 2020 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Nanoscale modelling of polymer electrolytes for rechargeable batteries
Authors
Keywords
-
Journal
Energy Storage Materials
Volume 36, Issue -, Pages 77-90
Publisher
Elsevier BV
Online
2020-12-16
DOI
10.1016/j.ensm.2020.12.014
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Designing solid-state electrolytes for safe, energy-dense batteries
- (2020) Qing Zhao et al. Nature Reviews Materials
- Toward Designing Highly Conductive Polymer Electrolytes by Machine Learning Assisted Coarse-Grained Molecular Dynamics
- (2020) Yanming Wang et al. CHEMISTRY OF MATERIALS
- Synthesis and molecular dynamic simulation of a novel single ion conducting gel polymer electrolyte for lithium-ion batteries
- (2020) Xiu Shen et al. POLYMER
- Understanding the Electrochemical Stability Window of Polymer Electrolytes in Solid State Batteries from Atomic-scale Modeling: The Role of the Li ion salt
- (2020) Cleber F. N. Marchiori et al. CHEMISTRY OF MATERIALS
- Insight into the Ionic Transport of Solid Polymer Electrolytes in Polyether and Polyester Blends
- (2020) Leire Meabe et al. Journal of Physical Chemistry C
- Effects of Solvent Polarity on Li-ion Diffusion in Polymer Electrolytes: An All-Atom Molecular Dynamics Study with Charge Scaling
- (2020) Harish Gudla et al. JOURNAL OF PHYSICAL CHEMISTRY B
- ReaxFF Reactive Force Field Study of Polymerization of a Polymer Matrix in a Carbon Nanotube-Composite System
- (2020) Behzad Damirchi et al. Journal of Physical Chemistry C
- Design of Polymer Blend Electrolytes through a Machine Learning Approach
- (2020) Bill K. Wheatle et al. MACROMOLECULES
- Enhanced Li-ion conductivity of polymer electrolytes with selective introduction of hydrogen in the anion
- (2019) Heng Zhang et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Modeling and Simulations of Polymers: A Roadmap
- (2019) Thomas E. Gartner et al. MACROMOLECULES
- Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality?
- (2019) Alejandro A. Franco et al. CHEMICAL REVIEWS
- Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields
- (2019) Dmitry Bedrov et al. CHEMICAL REVIEWS
- Electrochemical Stability Window of Polymeric Electrolytes
- (2019) Lihua Chen et al. CHEMISTRY OF MATERIALS
- General Trend of a Negative Li Effective Charge in Ionic Liquid Electrolytes
- (2019) Nicola Molinari et al. Journal of Physical Chemistry Letters
- Ion Transport and the True Transference Number in Nonaqueous Polyelectrolyte Solutions for Lithium Ion Batteries
- (2019) Kara D. Fong et al. ACS Central Science
- Machine-learning-assisted discovery of polymers with high thermal conductivity using a molecular design algorithm
- (2019) Stephen Wu et al. npj Computational Materials
- Recent advances and applications of machine learning in solid-state materials science
- (2019) Jonathan Schmidt et al. npj Computational Materials
- Suppressed Mobility of Negative Charges in Polymer Electrolytes with an Ether-Functionalized Anion
- (2019) Heng Zhang et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- High‐temperature degradation of butadiene‐based model elastomers by reactive molecular dynamics simulation
- (2019) Tuhin Saha et al. JOURNAL OF APPLIED POLYMER SCIENCE
- Molecular Dynamics Simulations of Polymer–Ionic Liquid (1-Ethyl-3-methylimidazolium Tetracyanoborate) Ternary Electrolyte for Sodium and Potassium Ion Batteries
- (2019) Rafael Maglia de Souza et al. Journal of Chemical Information and Modeling
- From Solid-Solution Electrodes and the Rocking-Chair Concept to Today's Batteries
- (2019) Heng Zhang et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Novel synergistic in situ synthesis of lithium-ion poly(ethylene citrate)-TiO2 nanocomposites as promising fluorine-free solid polymer electrolytes for lithium batteries
- (2019) Fernando Pignanelli et al. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
- Role of asymmetry in the physiochemical and electrochemical behaviors of perfluorinated sulfonimide anions for lithium batteries: A DFT study
- (2018) Heng Zhang et al. ELECTROCHIMICA ACTA
- Fluorinated Aryl Sulfonimide Tagged (FAST) salts: modular synthesis and structure–property relationships for battery applications
- (2018) Mingjun Huang et al. Energy & Environmental Science
- Machine learning-based screening of complex molecules for polymer solar cells
- (2018) Peter Bjørn Jørgensen et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks
- (2018) Jing Huang et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Polymer Genome: A Data-Powered Polymer Informatics Platform for Property Predictions
- (2018) Chiho Kim et al. Journal of Physical Chemistry C
- Rotational Diffusion Depends on Box Size in Molecular Dynamics Simulations
- (2018) Max Linke et al. Journal of Physical Chemistry Letters
- Electrochemical stability of ether based salt-in-polymer based electrolytes: Computational investigation of the effect of substitution and the type of salt
- (2018) S. Pandian et al. JOURNAL OF POWER SOURCES
- Lowering the operational temperature of all-solid-state lithium polymer cell with highly conductive and interfacially robust solid polymer electrolytes
- (2018) Itziar Aldalur et al. JOURNAL OF POWER SOURCES
- Ultrahigh Performance All Solid-State Lithium Sulfur Batteries: Salt Anion's Chemistry-Induced Anomalous Synergistic Effect
- (2018) Gebrekidan Gebresilassie Eshetu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Negative effective Li transference numbers in Li salt/ionic liquid mixtures: does Li drift in the “Wrong” direction?
- (2018) M. Gouverneur et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Beyond PEO—Alternative host materials for Li + -conducting solid polymer electrolytes
- (2018) Jonas Mindemark et al. PROGRESS IN POLYMER SCIENCE
- 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
- Electrochemical-mechanical modeling of solid polymer electrolytes: Impact of mechanical stresses on Li-ion battery performance
- (2018) Davide Grazioli et al. ELECTROCHIMICA ACTA
- Machine learning for molecular and materials science
- (2018) Keith T. Butler et al. NATURE
- First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across interfaces
- (2018) Tao Cheng et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Atomistic Description of Ionic Diffusion in PEO–LiTFSI: Effect of Temperature, Molecular Weight, and Ionic Concentration
- (2018) Daniel J. Brooks et al. MACROMOLECULES
- Ion Transport in Polymerized Ionic Liquid–Ionic Liquid Blends
- (2018) Santosh Mogurampelly et al. MACROMOLECULES
- Ion Transport in Glassy Polymerized Ionic Liquids: Unraveling the Impact of the Molecular Structure
- (2018) Maximilian Heres et al. MACROMOLECULES
- Understanding Electrochemical Stability and Lithium Ion‐Dominant Transport in Concentrated Poly(ethylene carbonate) Electrolyte
- (2018) Kento Kimura et al. ChemElectroChem
- Hybrid All-Atom/Coarse-Grained Simulations of Proteins by Direct Coupling of CHARMM and PRIMO Force Fields
- (2017) Parimal Kar et al. Journal of Chemical Theory and Computation
- Conductivity—Relaxation Relations in Nanocomposite Polymer Electrolytes Containing Ionic Liquid
- (2017) Mansoureh Shojaatalhosseini et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Na-Ion Solvation and High Transference Number in Superconcentrated Ionic Liquid Electrolytes: A Theoretical Approach
- (2017) Fangfang Chen et al. Journal of Physical Chemistry C
- Simulation Protocol for Prediction of a Solid-Electrolyte Interphase on the Silicon-based Anodes of a Lithium-Ion Battery: ReaxFF Reactive Force Field
- (2017) Kang-Seop Yun et al. Journal of Physical Chemistry Letters
- Lithium Bis(fluorosulfonyl)imide/Poly(ethylene oxide) Polymer Electrolyte for All Solid-State Li–S Cell
- (2017) Xabier Judez et al. Journal of Physical Chemistry Letters
- Decoupling effective Li + ion conductivity from electrolyte viscosity for improved room-temperature cell performance
- (2017) Guinevere A. Giffin et al. JOURNAL OF POWER SOURCES
- Negative Transference Numbers in Poly(ethylene oxide)-Based Electrolytes
- (2017) Danielle M. Pesko et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Review—Solid Electrolytes for Safe and High Energy Density Lithium-Sulfur Batteries: Promises and Challenges
- (2017) Xabier Judez et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Scoping the polymer genome: A roadmap for rational polymer dielectrics design and beyond
- (2017) Arun Mannodi-Kanakkithodi et al. Materials Today
- Dendrite-Free Lithium Deposition Induced by Uniformly Distributed Lithium Ions for Efficient Lithium Metal Batteries
- (2016) Xin-Bing Cheng et al. ADVANCED MATERIALS
- Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactions
- (2016) Ignacio Soteras Gutiérrez et al. BIOORGANIC & MEDICINAL CHEMISTRY
- An Empirical Polarizable Force Field Based on the Classical Drude Oscillator Model: Development History and Recent Applications
- (2016) Justin A. Lemkul et al. CHEMICAL REVIEWS
- Estimation of energy density of Li-S batteries with liquid and solid electrolytes
- (2016) Chunmei Li et al. JOURNAL OF POWER SOURCES
- Materials science with large-scale data and informatics: Unlocking new opportunities
- (2016) Joanne Hill et al. MRS BULLETIN
- Hybrid particle–field molecular dynamics simulation for polyelectrolyte systems
- (2016) You-Liang Zhu et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Polymer architecture effect on sodium ion transport in PSTFSI-based ionomers: A molecular dynamics study
- (2016) Xingyu Chen et al. SOLID STATE IONICS
- Computer Simulations of Ion Transport in Polymer Electrolyte Membranes
- (2016) Santosh Mogurampelly et al. Annual Review of Chemical and Biomolecular Engineering
- Challenges and prospects of the role of solid electrolytes in the revitalization of lithium metal batteries
- (2016) Alberto Varzi et al. Journal of Materials Chemistry A
- Advances in lithium–sulfur batteries based on multifunctional cathodes and electrolytes
- (2016) Quan Pang et al. Nature Energy
- A solid future for battery development
- (2016) Jürgen Janek et al. Nature Energy
- The ReaxFF reactive force-field: development, applications and future directions
- (2016) Thomas P Senftle et al. npj Computational Materials
- Rigid–Flexible Coupling High Ionic Conductivity Polymer Electrolyte for an Enhanced Performance of LiMn2O4/Graphite Battery at Elevated Temperature
- (2015) Pu Hu et al. ACS Applied Materials & Interfaces
- Structure and Nanostructure in Ionic Liquids
- (2015) Robert Hayes et al. CHEMICAL REVIEWS
- The Electrolyte Genome project: A big data approach in battery materials discovery
- (2015) Xiaohui Qu et al. COMPUTATIONAL MATERIALS SCIENCE
- Solid polymer electrolyte comprised of lithium salt/ether functionalized ammonium-based polymeric ionic liquid with bis(fluorosulfonyl)imide
- (2015) Heng Zhang et al. ELECTROCHIMICA ACTA
- Computational modelling of polymer electrolytes: What do 30 years of research efforts provide us today?
- (2015) Patrik Johansson ELECTROCHIMICA ACTA
- 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
- OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins
- (2015) Edward Harder et al. Journal of Chemical Theory and Computation
- Efficient global optimization of reactive force-field parameters
- (2015) Mark Dittner et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Synthesis, Characterization, and Theoretical Insights of Green Chitosan Derivatives Presenting Enhanced Li+ Ionic Conductivity
- (2015) J. Cardoso et al. Journal of Physical Chemistry C
- Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening
- (2015) Lei Cheng et al. Journal of Physical Chemistry Letters
- The Coupling between Stability and Ion Pair Formation in Magnesium Electrolytes from First-Principles Quantum Mechanics and Classical Molecular Dynamics
- (2015) Nav Nidhi Rajput et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Effect of Molecular Weight and Salt Concentration on Ion Transport and the Transference Number in Polymer Electrolytes
- (2015) Ksenia Timachova et al. MACROMOLECULES
- Effect of Nanoparticles on Ion Transport in Polymer Electrolytes
- (2015) Santosh Mogurampelly et al. MACROMOLECULES
- A Group of Cyclic Siloxane and Silazane Polymer Films as Nanoscale Electrolytes for Microbattery Architectures
- (2015) B. Reeja-Jayan et al. MACROMOLECULES
- Towards high throughput screening of electrochemical stability of battery electrolytes
- (2015) Oleg Borodin et al. NANOTECHNOLOGY
- Charting the known chemical space for non-aqueous lithium–air battery electrolyte solvents
- (2015) Tamara Husch et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Poly(ethylene oxide)-based electrolytes for lithium-ion batteries
- (2015) Zhigang Xue et al. Journal of Materials Chemistry A
- Systematic Computational and Experimental Investigation of Lithium-Ion Transport Mechanisms in Polyester-Based Polymer Electrolytes
- (2015) Michael A. Webb et al. ACS Central Science
- Lithium bis(fluorosulfonyl)imide/poly(ethylene oxide) polymer electrolyte
- (2014) Heng Zhang et al. ELECTROCHIMICA ACTA
- Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways
- (2014) Kiran Mathew et al. JOURNAL OF CHEMICAL PHYSICS
- Electrolyte Solvation and Ionic Association
- (2014) Sang-Don Han et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Polymeric ionic liquids based on ether functionalized ammoniums and perfluorinated sulfonimides
- (2014) Heng Zhang et al. POLYMER
- Composite electrolytes of lithium salt/polymeric ionic liquid with bis(fluorosulfonyl)imide
- (2014) Heng Zhang et al. SOLID STATE IONICS
- A joint theoretical/experimental study of the structure, dynamics, and Li+ transport in bis([tri]fluoro[methane]sulfonyl)imide [T]FSI-based ionic liquids
- (2013) C. J. F. Solano et al. JOURNAL OF CHEMICAL PHYSICS
- Parameterization of a reactive force field using a Monte Carlo algorithm
- (2013) E. Iype et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Mixing MARTINI: Electrostatic Coupling in Hybrid Atomistic–Coarse-Grained Biomolecular Simulations
- (2013) Tsjerk A. Wassenaar et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Lithium Ion Transport Mechanism in Ternary Polymer Electrolyte-Ionic Liquid Mixtures: A Molecular Dynamics Simulation Study
- (2013) Diddo Diddens et al. ACS Macro Letters
- Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges
- (2012) K. Vanommeslaeghe et al. Journal of Chemical Information and Modeling
- Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing
- (2012) K. Vanommeslaeghe et al. Journal of Chemical Information and Modeling
- Computational studies of ionic liquids: Size does matter and time too
- (2012) Sonja Gabl et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
- (2012) Jiří Klimeš et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective on density functional theory
- (2012) Kieron Burke JOURNAL OF CHEMICAL PHYSICS
- Further Optimization of a Hybrid United-Atom and Coarse-Grained Force Field for Folding Simulations: Improved Backbone Hydration and Interactions between Charged Side Chains
- (2012) Wei Han et al. Journal of Chemical Theory and Computation
- Extension of the CHARMM general force field to sulfonyl-containing compounds and its utility in biomolecular simulations
- (2012) Wenbo Yu et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Novel pseudo-delocalized anions for lithium battery electrolytes
- (2012) Erlendur Jónsson et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- CL&P: A generic and systematic force field for ionic liquids modeling
- (2012) José N. Canongia Lopes et al. THEORETICAL CHEMISTRY ACCOUNTS
- Mechanisms Underlying Ion Transport in Lamellar Block Copolymer Membranes
- (2012) Venkat Ganesan et al. ACS Macro Letters
- A high-throughput infrastructure for density functional theory calculations
- (2011) Anubhav Jain et al. COMPUTATIONAL MATERIALS SCIENCE
- Measurement of transference numbers for lithium ion electrolytes via four different methods, a comparative study
- (2011) S. Zugmann et al. ELECTROCHIMICA ACTA
- Polymer electrolytes: Present, past and future
- (2011) Vito Di Noto et al. ELECTROCHIMICA ACTA
- Development of a Polarizable Force Field for Molecular Dynamics Simulations of Poly (Ethylene Oxide) in Aqueous Solution
- (2011) Oleg N. Starovoytov et al. Journal of Chemical Theory and Computation
- How Is Charge Transport Different in Ionic Liquids and Electrolyte Solutions?
- (2011) Hemant K. Kashyap et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Reactive Molecular Dynamics Study of Proton Transport in Polymer Electrolyte Membranes
- (2011) Myvizhi Esai Selvan et al. Journal of Physical Chemistry C
- Ionic Aggregate Structure in Ionomer Melts: Effect of Molecular Architecture on Aggregates and the Ionomer Peak
- (2011) Lisa M. Hall et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Li–O2 and Li–S batteries with high energy storage
- (2011) Peter G. Bruce et al. NATURE MATERIALS
- Atomistic-scale simulations of chemical reactions: Bridging from quantum chemistry to engineering
- (2011) Michael F. Russo et al. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS
- Electrical Energy Storage for the Grid: A Battery of Choices
- (2011) B. Dunn et al. SCIENCE
- Density functional theory study on LBDOB and its derivatives: Electronic structures, energies, and molecular properties
- (2010) Zhao-Ming Xue et al. ELECTROCHIMICA ACTA
- Relations between the Fractional Stokes−Einstein and Nernst−Einstein Equations and Velocity Correlation Coefficients in Ionic Liquids and Molten Salts
- (2010) Kenneth R. Harris JOURNAL OF PHYSICAL CHEMISTRY B
- Self-Consistent PRISM Theory−Monte Carlo Simulation Studies of Copolymer Grafted Nanoparticles in a Homopolymer Matrix
- (2010) Nitish Nair et al. MACROMOLECULES
- Many-body effects and simulations of potassium channels
- (2009) C. J. Illingworth et al. PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
- The MARTINI Coarse-Grained Force Field: Extension to Proteins
- (2008) Luca Monticelli et al. Journal of Chemical Theory and Computation
- A Tale of Two Ions: The Conformational Landscapes of Bis(trifluoromethanesulfonyl)amide andN,N-Dialkylpyrrolidinium
- (2008) José N. Canongia Lopes et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Potential Energy Landscape of Bis(fluorosulfonyl)amide
- (2008) José N. Canongia Lopes et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Building better batteries
- (2008) M. Armand et al. NATURE
- Novel weakly coordinating heterocyclic anions for use in lithium batteries
- (2007) Michel Armand et al. JOURNAL OF POWER SOURCES
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started