相关论文: A continuum, computational study of morphogenesis …
Controlling the assembly of polyelectrolytes and surfactant at liquid-liquid interfaces offers new ways to fabricate soft materials with specific physical properties. However, little is known of the relationships between the kinetics of…
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…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
The large volume change of the silicon (Si) during lithiation and delithiation process has long been a problem impeding its application as one of the most promising anode materials for LIBs. In this paper, we proposed a conceptually new…
The structure of lithium ion battery components, such as electrodes and separators, are commonly characterised in terms of their porosity and tortuosity. The ratio of these values gives the effective transport of lithium ions in the…
The equilibrium silica liquid-liquid interface between the high-density liquid (HDL) phase and the low-density liquid (LDL) phase is examined using molecular-dynamics simulation. The structure, thermodynamics, and dynamics within the…
The development of material acceleration platforms in battery research requires integrating complementary techniques and correlating heterogeneous experimental datasets. Here, this challenge is tackled in a large-scale multimodal program…
In this paper for the first time we report the results of molecular dynamics simulation of electrode/electrolyte interface of Li-O2 cathode under potential close to experimental values in 1M dimethyl sulfoxide (DMSO) solution of LiPF6 salt.…
The applied potential governs lithium-intercalation and electrode passivation reactions in lithium ion batteries, but are challenging to calibrate in condensed phase DFT calculations. In this work, the "anode potential" of charge-neutral…
Using molecular dynamics simulations, we reveal emergent properties of hydrated electrode interfaces that while molecular in origin are integral to the behavior of the system across long times scales and large length scales. Specifically,…
The sliding motion of aqueous droplets on hydrohobic surfaces leads to charge separation at the trailing edge, with implications from triple-line friction to hydrovoltaic energy generation. Charges deposited on the solid surface have been…
Fast charging of lithium-ion batteries is limited by lithium plating, which occurs when the anode potential drops below 0 V vs Li/Li+. Model-based control aims to maximize charging current while maintaining anode potentials above this…
Cubic spinel lithium manganese oxide (LiMn2O4) has been able to attract a great deal of attention over the years as a promising cathode material for large scale lithium ion batteries. Here a facile hydrothermal route followed by solid state…
Crack growth in lithium-ion battery electrodes is typically detrimental and undesirable. However, recent experiments suggest that stabilized fracture of cathode active materials in liquid electrolytes can increase electrochemically active…
Lithium zirconium chlorides (LZCs) present a promising class of cost-effective solid electrolyte for next-generation all-solid-state batteries. The unique crystal structure of LZCs plays a crucial role in facilitating lithium-ion mobility,…
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…
In this review, from crystallographic symmetry to amorphous local polyhedra arrangement and combinations, we examine inorganic solid state electrolytes through the lens of structure property relationships, with oxides, sulfides, and halides…
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…
All-solid-state batteries hold great promise for electric vehicle applications due to their enhanced safety and higher energy density. However, further performance optimization requires a deeper understanding of their degradation…
Polymer electrolytes incorporating Li$_{10}$GeP$_{2}$S$_{12}$ (LGPS) nanoparticles show promise for solid-state lithium batteries owing to their enhanced ionic conductivity, though the governing mechanisms remain unclear. We combine…