相关论文: Mechanistic study of mixed lithium halides solid s…
The concept of green in a battery involves the chemical nature of electrodes and electrolytes as well as the economic sustainability of the cell. Although these aspects are typically discussed separately, they are deeply interconnected:…
Quantum chemical calculations have been employed to investigate the solvation of lithium cations in ethylene carbonate/propylene carbonate and propylene carbonate/dimethyl carbonate mixed electrolytes. The impact of the presence of the…
We investigate the modeling and simulation of ionic transport and charge conservation in lithium-ion batteries (LIBs) at the microscale. It is a multiphysics problem that involves a wide range of time scales. The associated computational…
We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li$_3$TiCl$_6$ cathode at six different temperatures, ranging from…
Liquid metal batteries (LMBs) are a promising alternative for large-scale stationary energy storage for renewable applications. Using high-abundance electrode materials such as Sodium and Zinc is highly desirable due to their low cost and…
The 3D ternary Li$_2$GeO$_3$ compound, which could serve as the electrolyte material in Li+-based batteries, exhibits an unusual lattice symmetry (orthorhombic crystal), band structure, charge density distribution and density of states. The…
The properties of rechargeable lithium-ion batteries are determined by the electrochemical and kinetic properties of their constituent materials as well as by their underlying microstructure. Microstructural design can be leveraged to…
Lithium metal batteries (LMBs), when coupled with a localized high-concentration electrolyte and a high-voltage nickel-rich cathode, offer a solution to the increasing demand for high energy density and long cycle life. However, the…
The lithium-carbon binary system possesses a broad range of chemical compounds, which exhibit fascinating chemical bonding characteristics that give rise diverse and technologically important properties. While lithium carbides with various…
Metallic solids are a challenging target for wavefunction-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluster theory with single and double excitations (CCSD) to study…
The aim of this paper is to develop a stability theory and a numerical model for the three density-stratified electrically conductive liquid layers. Using regular perturbation methods to reduce the full 3d problem to the shallow layer…
Vibrational properties of solids are key to determining stability, response and functionality. However, they are challenging to computationally predict at Ab-Initio accuracy, even for elemental systems. Ab-Initio methods for modeling atomic…
The high-pressure structural behavior of lanthanum monochalcogenides is investigated by theory and experiment. Theory comprises density functional calculations of LaS, LaSe and LaTe with the general gradient approximation for exchange and…
Understanding the solvation structure of electrolytes is crucial for optimizing the performance and stability of lithium-ion batteries. Novel electrolytes are essential for enhancing electrolyte structure and ensuring better integration…
Owing to the trade-off between the accuracy and efficiency, machine-learning-potentials (MLPs) have been widely applied in the battery materials science, enabling atomic-level dynamics description for various critical processes. However,…
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,…
Aggregation of stiff polyelectrolytes in solution and angle- and distance-dependent potential of mean force between two like-charged rods are studied in the presence of 3-valent salt using molecular dynamics simulations. In the bulk…
Modelling electrolytes accurately on both a nanoscale and cell level can contribute to improving battery chemistries.[Armand and Tarascon, Nature, 2008, 451, 652-657] We previously presented a thermodynamic continuum model for…
In recent years, rapid progress has been made in solid-state lithium batteries. Among various technologies, coating the surface of electrodes or electrolytes has proven to be an effective method to enhance interfacial stability and improve…
Liquid metal batteries (LMBs) are discussed today as a cheap grid scale energy storage, as required for the deployment of fluctuating renewable energies. Built as a stable density stratification of two liquid metals separated by a thin…