Related papers: Analysis of diffusion in solid state electrolytes …
The use of solid-state electrolytes to provide safer, next-generation rechargeable batteries is becoming more feasible as new materials with greater stability and higher ionic diffusion coefficients are designed. However, accurate…
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…
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
Solid-state electrolytes with argyrodite structures, such as $\mathrm{Li_6PS_5Cl}$, have attracted considerable attention due to their superior safety compared to liquid electrolytes and higher ionic conductivity than other solid…
The recently published DeePMD model (https://github.com/deepmodeling/deepmd-kit), based on a deep neural network architecture, brings the hope of solving the time-scale issue which often prevents the application of first principle molecular…
Molecular dynamics (MD) simulations are used to determine the diffusion coefficients, electrophoretic mobilities and electrical conductivity of a charged colloidal suspension in the salt-free regime as a function of the colloid charge. The…
Ionic conductivity is a critical property of solid ionic conductors, directly influencing the performance of energy storage devices such as batteries. However, accurately calculating ionic conductivity or diffusion coefficient remains…
We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start…
Atomic transport underpins the performance of materials in technologies such as energy storage and electronics, yet its simulation remains computationally demanding. In particular, modeling ionic diffusion in solid-state electrolytes (SSEs)…
Ensuring solid-state lithium batteries perform well across a wide temperature range is crucial for their practical use. Molecular dynamics (MD) simulations can provide valuable insights into the temperature dependence of the battery…
We present a high-throughput computational screening for fast lithium-ion conductors to identify promising materials for application in all solid-state electrolytes. Starting from more than 30,000 Li-containing experimental structures…
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 vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal…
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…
We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…
Molecular dynamics is a versatile and powerful method to study diffusion in solid-state ionic conductors, requiring minimal prior knowledge of equilibrium or transition states of the system's free energy surface. However, the analysis of…
Li$_6$PS$_5$Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain boundaries (GBs) that can affect ionic conductivity. While…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…