相关论文: EDIS: A Simulation Software for Dynamic Ion Interc…
Revealing the dynamic structural evolution and lithium transport properties during the charge/discharge processes is crucial for optimizing graphite anodes in lithium-ion batteries, enabling high stability and fast-charging performance.…
We present a coupled continuum formulation for the electrostatic, chemical, thermal and mechanical processes in battery materials. Our treatment applies on the macroscopic scale, at which electrodes can be modelled as porous materials made…
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…
The unified 3D phase-field model for the description of the lithium-ion cell as a whole is developed. The model takes into account the realistic distribution of particles in porous electrodes, percolative transport of ions, and the…
The performance of modern lithium-sulfur (Li/S) battery systems critically depends on the electrolyte and solvent compositions. For fundamental molecular insights and rational guidance of experimental developments, efficient and…
The decomposition of ethylene carbonate (EC) during the initial growth of solid-electrolyte interphase (SEI) films at the solvent-graphitic anode interface is critical to lithium ion battery operations. Ab initio molecular dynamics…
The Solid-Electrolyte Interphase, SEI, formed on a battery electrode has been a central area of research for decades. This thin, complex layer profoundly impacts the electrochemical deposition morphology and stability of the metal in…
Understanding solid liquid interfaces at high spatial and chemical resolution is crucial for advancing electrochemical energy storage technologies, yet this remains a persistent challenge due to the lack of characterisation techniques that…
Silicon anodes promise high energy densities of next-generation lithium-ion batteries, but suffer from shorter cycle life. The accelerated capacity fade stems from the repeated fracture and healing of the solid-electrolyte interphase (SEI)…
Understanding (de)lithiation heterogeneities in battery materials is key to ensuring optimal electrochemical performance and developing better energy storage devices. However, this remains challenging due to the complex three dimensional…
Higher energy density and longer lifetime are the requirements for next-generation lithium-ion batteries. A promising anode material is silicon, which offers high specific capacity, but its significant volume change during lithiation and…
Solid state batteries have emerged as a potential next-generation energy storage device due to safety and energy density advantages. Development of electrolyte is one of the most important topics in solid state batteries. Electrochemical…
In lithium ion batteries, Li+ intercalation and processes associated with passivation of electrodes are governed by applied voltages, which are in turn associated with free energy changes of Li+ transfer (Delta G_t) between the solid and…
Ultrahigh rate performance of active particles used in lithium-ion battery electrodes has been revealed by single-particle measurements, which indicates a huge potential for developing high-power batteries. However, the charging/discharging…
Electrolyte reduction products form the solid-electrolyte interphase (SEI) on negative electrodes of lithium-ion batteries. Even though this process practically stabilizes the electrode-electrolyte interface, it results in continued…
Key to advancing lithium-ion battery technology, and in particular fast charging capabilities, is our ability to follow and understand the dynamic processes occurring in operating materials under realistic conditions, in real time, and on…
Mathematical models of capacity fade can reduce the time and cost of lithium-ion battery development and deployment, and growth of the solid-electrolyte interphase (SEI) is a major source of capacity fade. Experiments in Part I reveal…
Li+ transport within a solid electrolyte interphase (SEI) in lithium ion batteries has challenged molecular dynamics (MD) studies due to limited compositional control of that layer. In recent years, experiments and ab initio simulations…
Electrochemical impedance spectroscopy (EIS) is a widely used experimental technique for characterising materials and electrode reactions by observing their frequency-dependent impedance. Classical EIS measurements require the…
Porous electrodes composed of multiphase active materials are widely used in Li-ion batteries, but their dynamics are poorly understood. Two-phase models are largely empirical, and no models exist for three or more phases. Using a modified…