Dynamic observation of dendrite growth on lithium metal anode during battery charging/discharging cycles

Capturing the swelling of solid-electrolyte interphase in lithium metal batteries

(2022) Zewen Zhang et al.   SCIENCE

Revealing Principles for Design of Lean-Electrolyte Lithium Metal Anode via In Situ Spectroscopy

(2020) Huan Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Lithium-electrolyte solvation and reaction in the electrolyte of a lithium ion battery: A ReaxFF reactive force field study

(2020) Md Jamil Hossain et al.   JOURNAL OF CHEMICAL PHYSICS

Adsorption Preference of HF over Ethylene Carbonate Leads to Dominant Presence of Fluoride Products in LiFePO4 Cathode–Electrolyte Interface in Li-Ion Batteries

(2020) Arihant Bhandari et al.   Journal of Physical Chemistry C

Boosting the Optimization of Lithium Metal Batteries by Molecular Dynamics Simulations: A Perspective

(2020) Yawen Sun et al.   Advanced Energy Materials

Tunable structure and dynamics of solid electrolyte interphase at lithium metal anode

(2020) Shuang-Yan Lang et al.   Nano Energy

Phase-field study of dendritic morphology in lithium metal batteries

(2020) Chih-Hung Chen et al.   JOURNAL OF POWER SOURCES

In situ analytical techniques for battery interface analysis

(2018) Alok M. Tripathi et al.   CHEMICAL SOCIETY REVIEWS

Buildup of the Solid Electrolyte Interphase on Lithium-Metal Anodes: Reactive Molecular Dynamics Study

(2018) Samuel Bertolini et al.   Journal of Physical Chemistry C

Dendrite formation in silicon anodes of lithium-ion batteries

(2018) Luis A. Selis et al.   RSC Advances

Modeling resistive switching materials and devices across scales

(2017) Stefano Ambrogio et al.   JOURNAL OF ELECTROCERAMICS

Multiscale Simulations for Lithium-Ion Batteries: SEI Film Growth and Capacity Fading

(2017) Chikashi Shinagawa et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Degradation of Ethylene Carbonate Electrolytes of Lithium Ion Batteries via Ring Opening Activated by LiCoO2 Cathode Surfaces and Electrolyte Species

(2016) Jonathon L. Tebbe et al.   ACS Applied Materials & Interfaces

Reductive Decomposition Reactions of Ethylene Carbonate by Explicit Electron Transfer from Lithium: An eReaxFF Molecular Dynamics Study

(2016) Md Mahbubul Islam et al.   Journal of Physical Chemistry C

Atomistic simulations of electrochemical metallization cells: mechanisms of ultra-fast resistance switching in nanoscale devices

(2016) Nicolas Onofrio et al.   Nanoscale

Dynamic formation of a solid-liquid electrolyte interphase and its consequences for hybrid-battery concepts

(2016) Martin R. Busche et al.   Nature Chemistry

The ReaxFF reactive force-field: development, applications and future directions

(2016) Thomas P Senftle et al.   npj Computational Materials

Mechanisms of LiCoO2 Cathode Degradation by Reaction with HF and Protection by Thin Oxide Coatings

(2015) Jonathon L. Tebbe et al.   ACS Applied Materials & Interfaces

Voltage equilibration for reactive atomistic simulations of electrochemical processes

(2015) Nicolas Onofrio et al.   JOURNAL OF 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

Atomic origin of ultrafast resistance switching in nanoscale electrometallization cells

(2015) Nicolas Onofrio et al.   NATURE MATERIALS

Thermal relaxation of lithium dendrites

(2015) Asghar Aryanfar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Anodes for Rechargeable Lithium-Sulfur Batteries

(2015) Ruiguo Cao et al.   Advanced Energy Materials

Nonlinear phase field model for electrodeposition in electrochemical systems

(2015) Linyun Liang et al.   APPLIED PHYSICS LETTERS

Microscopic observations of the formation, growth and shrinkage of lithium moss during electrodeposition and dissolution

(2014) Jens Steiger et al.   ELECTROCHIMICA ACTA

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

Dynamics of Lithium Dendrite Growth and Inhibition: Pulse Charging Experiments and Monte Carlo Calculations

(2014) Asghar Aryanfar et al.   Journal of Physical Chemistry Letters

A review of lithium deposition in lithium-ion and lithium metal secondary batteries

(2014) Zhe Li et al.   JOURNAL OF POWER SOURCES

Stable lithium electrodeposition in liquid and nanoporous solid electrolytes

(2014) Yingying Lu et al.   NATURE MATERIALS

Lithium metal anodes for rechargeable batteries

(2013) Wu Xu et al.   Energy & Environmental Science

ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order

(2013) T. Verstraelen et al.   JOURNAL OF CHEMICAL PHYSICS

Redox reactions with empirical potentials: Atomistic battery discharge simulations

(2013) Wolf B. Dapp et al.   JOURNAL OF CHEMICAL PHYSICS

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

Reactive Molecular Dynamics of the Initial Oxidation Stages of Ni(111) in Pure Water: Effect of an Applied Electric Field

(2012) O. Assowe et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Reactions of Singly-Reduced Ethylene Carbonate in Lithium Battery Electrolytes: A Molecular Dynamics Simulation Study Using the ReaxFF

(2012) Dmitry Bedrov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

7Li MRI of Li batteries reveals location of microstructural lithium

(2012) S. Chandrashekar et al.   NATURE MATERIALS

The mechanism of HF formation in LiPF6 based organic carbonate electrolytes

(2011) S.F. Lux et al.   ELECTROCHEMISTRY COMMUNICATIONS

Effect of electrolytes on the structure and evolution of the solid electrolyte interphase (SEI) in Li-ion batteries: A molecular dynamics study

(2011) Sang-Pil Kim et al.   JOURNAL OF POWER SOURCES

Li–O2 and Li–S batteries with high energy storage

(2011) Peter G. Bruce et al.   NATURE MATERIALS

Charge conservation in electronegativity equalization and its implications for the electrostatic properties of fluctuating-charge models

(2009) Jiahao Chen et al.   JOURNAL OF CHEMICAL PHYSICS

The electronegativity equalization method and the split charge equilibration applied to organic systems: Parametrization, validation, and comparison

(2009) Toon Verstraelen 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

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

(2009) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation

(2008) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A