相关论文: How to estimate solid-electrolyte interphase featu…
The kinetic isotope effect (KIE) is essential in various chemical applications from reaction mechanism studies to tritium removal from water. Traditional KIE evaluation relies on experimental measurements or computational approaches like…
In rechargeable batteries, electron transport properties of inorganics in the solid-electrolyte interphase (SEI) critically determine the safety, lifespan and capacity loss of batteries. However, the electron transport properties of…
Electrolyte is a very important part of rechargeable batteries such as lithium batteries. However, the electrolyte innovation is facing grand challenges due to the complicated solution chemistry and infinite molecular space (>1060 for small…
The rigorous QED evaluation of the one- and two-photon exchange corrections to the ground-state hyperfine splitting in Li-like ions is presented for the wide range of nuclear charge number $Z= 7 - 82$. The calculations are carried out in…
Extended defects, including exposed surfaces and grain boundaries, are critical to the properties of polycrystalline solid electrolytes in all-solid-state batteries (ASSBs). These defects can significantly alter the mechanical and…
Understanding battery degradation in electric vehicles (EVs) under real-world conditions remains a critical yet under-explored area of research. Central to this investigation is the challenge of estimating the specific degradation modes in…
We investigate the screening properties of Gaussian charge models of electrolyte solutions by analysing the asymptotic behaviour of the pair distribution functions. We use a combination of Monte-Carlo simulations with the hyper-netted chain…
Liquid electrolytes are critical components of next-generation energy storage systems, enabling fast ion transport, minimizing interfacial resistance, and ensuring electrochemical stability for long-term battery performance. However,…
Compositionally complex alloys or concentrated solid solutions are the latest frontier in catalyst design, but mixing different elements in one catalyst may result in surface segregation. Atomistic simulations can predict segregation…
Capacity and coulombic efficiency are often used to assess the performance of Li-ion batteries, under the assumption that these quantities can provide direct insights about the rate of electron consumption due to growth of the solid…
The incorporation of ceramics into polymers, forming solid composite electrolytes (SCEs) leads to enhanced electrical performance of all-solid-state lithium metal batteries. This is because the dispersed ceramics particles increase the…
A new, sensitive method allows one to search for the enhancement of events with nearly equal-sized fragments as predicted by theoretical calculations based on volume or surface instabilities. Simulations have been performed to investigate…
The screened QED corrections of the first orders in \alpha and 1/Z to the g factor and the hyperfine splitting of lithiumlike ions are evaluated within ab initio quantum electrodynamical approach. The complete gauge-invariant set of the…
The computational description of correlated electronic structure, and particularly of excited states of many-electron systems, is an anticipated application for quantum devices. An important ramification is to determine the dominant…
Inactive lithium (Li) formation is the immediate cause of capacity loss and catastrophic failure of Li metal batteries. However, the chemical component and the atomic level structure of inactive Li have rarely been studied due to the lack…
Some properties of the electron-electron collision operator in graphene are analyzed along with the evaluation of collision rate. Monte Carlo simulations complete the study and highlight the non-negligible role of the electron-electron…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…
Single-particle radiative mechanism of $\gamma$ emission embedded into the pre-equilibrium exciton model is used to calculate the $\gamma$ emission from a decay of $^{160}$Er$^{*}$ created in two different ways. The initial stage of a…
Aging limits lithium-ion battery lifetime and must be understood to improve durability and performance, requiring a detailed understanding of how aging alters the availability of cyclable lithium and the integrity of active particles. In…
In this study, we propose a theoretical framework to investigate the interactions between flexible polymer chains, specifically polyelectrolytes (PEs). By calculating the system's free energy while considering position-dependent mutual…