Related papers: Molecular dynamics study on the microstructure of …
Liquid electrolytes in batteries are typically treated as macroscopically homogeneous ionic transport media despite having complex chemical composition and atomistic solvation structures, leaving a knowledge gap of microstructural…
The solvation structures and ion dynamics of CaCl$_2$ aqueous electrolytes have been investigated using ab initio molecular dynamics simulations and molecular dynamics simulations with deep learning potentials. We found multiple solvation…
Lithium - the lightest alkali metal - exhibits unexpected structures and electronic behaviour at high pressures. As the heavier alkalis, Li is bcc at ambient pressure and transforms first to fcc (at 7.5 GPa). The post-fcc high-pressure form…
The dynamic structure factor of the 7Li0.61Na0.39 liquid alloy at T=590 K has been calculated by ab initio molecular dynamics simulations using 2000 particles. For small wavevectors, 0.15 <= q/A-1 <= 1.6, we find clear side peaks in the…
The PEO3:LiCF3SO3 polymer electrolyte has attracted significant research due to its enhanced stability at the lithium/polymer interface of high conductivity polymer batteries. Experimental studies have shown that, depending on the…
Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simulations is demonstrated by comparison with diffraction data…
Magnetohydrodynamically induced interface instability in liquid metal batteries is analyzed. The batteries are represented by a simplified system in the form of a rectangular cell, in which strong vertical electric current flows through…
A molecular level understanding of the properties of electroactive vanadium species in aqueous solution is crucial for enhancing the performance of vanadium redox flow batteries (RFB). Here, we employ Car-Parrinello molecular dynamics…
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.…
Enhancing the ion conduction in solid electrolytes is critically important for the development of high-performance all-solid-state lithium-ion batteries (LIBs). Lithium thiophosphates are among the most promising solid electrolytes, as they…
The low-lying states of the $^{9}$Li nucleus are investigated with a unified framework of microscopic structure and reaction models. In the structure model, the wave function is fully antisymmetrized and the $^{9}$Li nucleus is described as…
Li-CO$_2$ batteries are promising energy storage systems due to their high theoretical energy density and CO$_2$ fixation capability, relying on reversible Li$_2$CO$_3$/C formation during discharge/charge cycles. We present a multiscale…
Among the 'beyond Li-ion' battery chemistries, nonaqueous Li-O$_2$ batteries have the highest theoretical specific energy and as a result have attracted significant research attention over the past decade. A critical scientific challenge…
Controlling nanostructure from molecular, crystal lattice to the electrode level remains as arts in practice, where nucleation and growth of the crystals still require more fundamental understanding and precise control to shape the…
We study numerically localised short circuits in Li||Bi liquid metal batteries. In the prototype of a classical, three liquid-layer system, we assume a perceptible local deformation of the Li-salt interface. We find that there always exists…
In Al2O3 suspensions, depending on the experimental conditions very different microstructures can be found, comprising fluid like suspensions, a repulsive structure, and a clustered microstructure. For technical processing in ceramics, the…
Solid-state electrolytes mark a significant leap forward in the field of electrochemical energy storage, offering improved safety and efficiency compared to conventional liquid electrolytes. Among these, antiperovskite electrolytes,…
Methylammonium lead iodide (CH3NH3PbI3) perovskite solar cell has produced a remarkable breakthrough in the photovoltaic history of solar cell technology because of its outstanding device based performance as a light-harvesting…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
The structural and dynamic properties of silica melts under high pressure are studied using molecular dynamics (MD) computer simulation. The interactions between the ions are modeled by a pairwise-additive potential, the so-called CHIK…