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Title: Lithium Ion Solvation and Diffusion in Bulk Organic Electrolytes from First Principles Molecular Dynamics

Conference ·
DOI:https://doi.org/10.1021/jp508184f· OSTI ID:1178391

Research Organization:
Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE
DOE Contract Number:
DE-AC52-07NA27344
OSTI ID:
1178391
Report Number(s):
LLNL-PROC-663811
Resource Relation:
Journal Volume: 119; Journal Issue: 4; Conference: Presented at: ACS Spring Meeting 2015, Denver, CO, United States, Mar 22 - Mar 26, 2015
Country of Publication:
United States
Language:
English

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Electronic Structure Modeling of Electrochemical Reactions at Electrode/Electrolyte Interfaces in Lithium Ion Batteries journal December 2012
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Computational Study of Salt Association in Li-Ion Battery Electrolyte journal January 2002
Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring journal February 2013
Solid–Electrolyte Interphase Formation and Electrolyte Reduction at Li-Ion Battery Graphite Anodes: Insights from First-Principles Molecular Dynamics journal November 2012
Nonaqueous Liquid Electrolytes for Lithium-Based Rechargeable Batteries journal October 2004
Investigation of solvation in lithium ion battery electrolytes by NMR spectroscopy journal July 2010
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Lithium Ion Battery Graphite Solid Electrolyte Interphase Revealed by Microscopy and Spectroscopy journal January 2013
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Cited By (24)

Engineered Transport in Microporous Materials and Membranes for Clean Energy Technologies journal January 2018
A Review of Solid Electrolyte Interphases on Lithium Metal Anode journal November 2015
Predicting Calendar Aging in Lithium Metal Secondary Batteries: The Impacts of Solid Electrolyte Interphase Composition and Stability journal August 2018
Mechanism of Lithium Cation Hopping between Tetragonal Thiophene Cages journal April 2019
Computer Simulation of Cathode Materials for Lithium Ion and Lithium Batteries: A Review journal September 2018
Ab initio simulations of liquid electrolytes for energy conversion and storage journal October 2018
Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions journal February 2018
Quantifying the factors limiting rate performance in battery electrodes journal April 2019
Electrochemically anodized porous silicon: Towards simple and affordable anode material for Li-ion batteries journal August 2017
Structure and dynamics in the lithium solvation shell of nonaqueous electrolytes journal April 2019
Lithium ion solvation by ethylene carbonates in lithium-ion battery electrolytes, revisited by density functional theory with the hybrid solvation model and free energy correction in solution journal January 2016
Cation influence on heterocyclic ammonium ionic liquids: a molecular dynamics study journal January 2019
Solvation structure and transport properties of alkali cations in dimethyl sulfoxide under exogenous static electric fields journal June 2015
Li + solvation and kinetics of Li + –BF 4 /PF 6 ion pairs in ethylene carbonate. A molecular dynamics study with classical rate theories journal October 2017
An ab initio molecular dynamics study of the solvation structure and ultrafast dynamics of lithium salts in organic carbonates: A comparison between linear and cyclic carbonates journal May 2019
Ion Diffusivity through the Solid Electrolyte Interphase in Lithium-Ion Batteries journal January 2017
Ammonium Form of Nafion Plasticized by Dimethyl Sulfoxide journal January 2019
Higher Energy Barrier for Interfacial Li-Ion Transfer from EC/LiPF 6 Electrolyte into (010) LiFePO 4 Cathode Surface than Bulk Li-Ion Diffusion within Both Cathode and Electrolyte journal January 2019
Determination of Mass Transfer Parameters and Ionic Association of LiPF 6 : Organic Carbonates Solutions journal January 2017
Salt concentration dependence of the mechanical properties of LiPF6 /poly(propylene glycol) acrylate electrolyte at a graphitic carbon interface: A reactive molecular dynamics study journal March 2018
Boosting Rechargeable Batteries R&D by Multiscale Modeling: Myth or Reality? journal March 2019
Closed Loop Recycling of Electric Vehicle Batteries to Enable Ultra-high Quality Cathode Powder journal February 2019
A salient effect of density on the dynamics of nonaqueous electrolytes journal April 2017
Quantifying the factors limiting rate-performance in battery electrodes text January 2018

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