Related papers: Molecular simulations of electrolyte structure and…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
Electrolyte design is critical for enabling next-generation batteries with higher energy densities. Hydrofluoroether (HFE) solvents have drawn a lot of attention as the electrolytes based on HFEs showed great promise to deliver highly…
Lithium--sulfur (Li/S) batteries are regarded as one of the most promising energy storage devices beyond lithium-ion batteries because of their high energy density of 2600 Wh/kg and an affordable cost of sulfur. Meanwhile, some challenges…
The lithium bis(trifluoromethylsulfonyl)azanide-triglyme electrolyte plays a critical role in the performance of lithium-ion batteries. However, its solvation structure and transport properties at the atomic scale remain incompletely…
Understanding the solvation structure of electrolytes is critical for optimizing the electrochemical performance of rechargeable batteries, as it directly influences properties such as ionic conductivity, viscosity, and electrochemical…
Lithium-sulfur (Li-S) batteries offer substantial theoretical energy density gains over Li-ion bat-teries, a crucial factor for transportation electrification. In addition, sulfur is an earth-abundant, inexpensive material obtainable from…
Aqueous batteries play an increasingly important role for the development of sustainable and safety-prioritised energy storage solutions. Compared to conventional lithium-ion batteries, the cell chemistry in aqueous batteries share many…
Rechargeable lithium metal batteries (LMBs) with an ultrahigh theoretical energy density have attracted more and more attentions for their crucial applications of portable electronic devices, electric vehicles, and smart grids. However, the…
We build a transient multidimensional multiphysical model based on continuum theories, involving the coupled mechanical, thermal and electrochemical phenomena occurring simultaneously in the discharge or charge of lithium-ion batteries. The…
The penetrations of lithium-ion batteries in transport, energy and communication systems are increasing rapidly. A meticulous model applicable for precise in-situ monitoring and convenient online controlling is in sought to bridge the gap…
Lithium-ion batteries are used to store energy in electric vehicles. Physical models based on electro-chemistry accurately predict the cell dynamics, in particular the state of charge. However, these models are nonlinear partial…
All solid state batteries are claimed to be the next-generation battery system, in view of their safety accompanied by high energy densities. A new advanced, multiscale compatible, and fully three dimensional model for solid electrolytes is…
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD) approaches for computing ionic conductivity in 21 lithium…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
Solid-state batteries (SSB) are emerging as next-generation electrochemical energy storage devices. Achieving high energy density in SSB relies on solid polymer electrolytes (SPE) that are electrochemically stable against both lithium metal…
Electrolytes mediate interactions between the cathode and anode and determine performance characteristics of batteries. Mixtures of multiple solvents are often used in electrolytes to achieve desired properties, such as viscosity,…
Liquid metal batteries (LMBs) are a promising alternative for large-scale stationary energy storage for renewable applications. Using high-abundance electrode materials such as Sodium and Zinc is highly desirable due to their low cost and…
We present a simulation workflow for efficient investigations of the interplay between 3D lithium-ion electrode microstructures and electrochemical performance, with emphasis on lithium plating. Our approach addresses several challenges.…
We perform molecular dynamics simulations of a typical nanoporous-carbon based supercapacitors. The organic electrolyte consists in 1-ethyl-3-methyl--imidazolium and hexafluorophosphate ions dissolved in acetonitrile. We simulate systems at…
A safe lithium-sulfur (Li-S) battery employs a composite polymer electrolyte based on a poly(ethylene glycol) dimethyl ether (PEGDME) solid at room temperature. The electrolyte membrane enables a stable and reversible Li-S electrochemical…