相关论文: Basic and extendable framework for effective charg…
The problem of the one dimensional electro-diffusion of ions in a strong binary electrolyte is considered. In such a system the solute dissociates completely into two species of ions with unlike charges. The mathematical description…
We introduce a theoretical and numerical method to investigate the flow of charged fluid mixtures under extreme confinement. We model the electrolyte solution as a ternary mixture, comprising two ionic species of opposite charge and a third…
We study the interplay of intrinsic-electronic and environmental factors on long-range charge transport across molecular chains with up to $N\sim 80$ monomers. We describe the molecular electronic structure of the chain with a tight-binding…
Lithium ortho-thiophosphate (Li$_3$PS$_4$) has emerged as a promising candidate for solid-state-electrolyte batteries, thanks to its highly conductive phases, cheap components, and large electrochemical stability range. Nonetheless, the…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…
The response of a model micro-electrochemical system to a time-dependent applied voltage is analyzed. The article begins with a fresh historical review including electrochemistry, colloidal science, and microfluidics. The model problem…
Lithium-ion batteries are playing a key role in the sustainable energy transition. To fully exploit the potential of this technology, a variety of modeling, estimation, and prediction problems need to be addressed to enhance its design and…
In Li-ion batteries the electrochemical potential drives the redox reactions occurring at the interface between electrolyte and storage material, typically active particles for porous electrodes, allowing Li ions intercalation/extraction…
In this paper, a novel electrochemical model for LiFePO$_4$ battery cells that accounts for the positive particle lithium intercalation and deintercalation dynamics is proposed. Starting from the enhanced single particle model, mass…
It is generally observed that electrical transport properties of simple liquid metal based alloys can be explained well in terms of Faber-Ziman theory, 2kF scattering model and finite mean free path approach. However, these approaches give…
We present a method to embed local electroneutrality within Onsager-Stefan-Maxwell electrolytic-transport models, circumventing their formulation as differential systems with an algebraic constraint. Flux-explicit transport laws are…
The lithium bis(trifluoromethylsulfonyl)azanide-triglyme electrolyte plays a critical role in the performance of lithium-ion batteries. However, its solvation structure and transport properties at the atomic scale remain incompletely…
Dynamic processes in dispersions of charged spherical particles are of importance both in fundamental science, and in technical and bio-medical applications. There exists a large variety of charged-particles systems, ranging from…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
Revealing the dynamic structural evolution and lithium transport properties during the charge/discharge processes is crucial for optimizing graphite anodes in lithium-ion batteries, enabling high stability and fast-charging performance.…
The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional…
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…
An exact analytical theory is developed for calculating the diffusion coefficient of charge carriers in strongly anisotropic disordered solids with one-dimensional hopping transport mode for any dependence of the hopping rates on space and…
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…
Modelling the ionic transport in battery cells requires precise parametrization of the involved electrolytes. For carbonate-based electrolytes, however, the evaluation of their parameters suffers from interphase effects between the bulk…