相关论文: Exploring Li-ion Transport Properties of Li$_3$TiC…
Silicon carbide (SiC) is an essential material for next generation semiconductors and components for nuclear plants. It's applications are strongly dependent on its thermal conductivity, which is highly sensitive to microstructures.…
It is of great importance to develop inorganic solid electrolytes with high ionic conductivity, thus enabling solid state Li-ion batteries to address the notorious safety issue about the current technology due to use of highly flammable…
Thermodiffusion in aqueous electrolyte solutions exhibits complex dependencies on temperature, concentration, and salt composition, yet its microscopic origins remain incompletely understood. Here, we employ non-equilibrium molecular…
We analyse the possibility of cooling ions with a single laser beam, due to the coupling between the three components of their motion induced by the Coulomb interaction. For this purpose, we numerically study the dynamics of ion clouds of…
Thermal transport in metal-organic frameworks (MOFs) is of practical interest in diverse applications such as gas storage and separations, since insufficient heat dissipation can lead to detrimental effects. Despite investigations,…
Transport properties of high-energy-density plasmas are influenced by the ion collision rate. Traditionally, this rate involves the Coulomb logarithm, $\ln\Lambda$. Typical values of $\ln\Lambda$ are $\approx 10~\mbox{to}~20$ in kinetic…
Alkali salt-doped ionic liquids are emerging as promising electrolyte systems for energy applications, owing to their excellent interfacial stability. To address their limited ionic conductivity, various strategies have been proposed,…
Oxyhydrides have drawn attention because of their fast ion conductivity and strong reducing properties. Recently, hydride ion migration in SrTiO$_{3-x}$H$_{x}$ oxyhydride crystals has been investigated, showing that hydride ion migration is…
Ion transport through charged nanopores is commonly interpreted in terms of electrical double layer structure, leading to the expectation of cation-selective conduction in negatively charged pores. This picture can break down for…
Ion transport across solid solid interfaces is often slower than through the bulk of a material, impeding the charge and discharge rate of batteries. Designing highly conductive interfaces is challenging due to the need to probe ion…
Efficient transport of cold atoms or ions is a subject of increasing concern in many experimental applications reaching from quantum information processing to frequency metrology. For the scalable quantum computer architectures based on the…
In this study, we explore lithium-doped stable molecular hydrogen structures by performing first-principles crystal structure searches across varying compositions in the Li-H system under high pressure. Our search reveals a cubic phase of…
Silicon carbide (SiC) is an important technological material, but its high-temperature phase diagram has remained unclear due to conflicting experimental results about congruent versus incongruent melting. Here, we employ large-scale…
The fundamental understanding of intermolecular interactions of ionic liquids with water represents a vital extent in predicting ionic liquid properties. Intermolecular or noncovalent interactions were studied for 1,3-dimethyl imidazolium…
The spinel-structured lithium manganese oxide (LiMn$_2$O$_4$) is a material currently used as cathode for secondary lithium-ion batteries, but whose properties are not yet fully understood. Here, we report a computational investigation of…
Predicting polymer glass transition temperatures (Tg) with first-principles fidelity has long remained out of reach, as cooling multi-thousand-atom systems over a broad temperature range at acceptable rates exceeds the computational limits…
The transport approach is a useful tool to study dynamics of non-equilibrium systems. For heavy-ion collisions at intermediate energies, where both the smooth nucleon potential and the hard-core nucleon-nucleon collision are important, the…
The nonlinear fluid theory developed by Schamel suggests a modified KdV equation to describe the temporal evolution of ion acoustic (IA) solitons in the presence of trapped electrons. The validity of this theory is studied here by verifying…
We present a hybrid method for the simulation of colloidal systems, that combines molecular dynamics (MD) with the Lattice-Boltzmann (LB) scheme. The LB method is used as a model for the solvent in order to take into account the…
Three-terminal electrochemical ionic synapses (EIoS) have recently attracted interest for in-memory computing applications. These devices utilize electrochemical ion intercalation to modulate the ion concentration in the channel material.…