相关论文: A diffuse-interface model for predicting the evolu…
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…
Understanding degradation processes in lithium ion batteries is essential for improving long term performance and advancing sustainable energy technologies. Tin selenide (SnSe) has emerged as a promising anode material due to the high…
The model of homogeneous semicoherent interphase boundary describes the processes of absorption and thermoactivated migration of irradiation-produced inequilibrium point defects at a semicoherent boundary between a heterophase precipitate…
Platinum step edges dominate electrocatalytic activity in fuel cells and electrolysers, yet their atomistic electrochemical behaviour remains poorly understood. Here, we employ \textit{ab initio} molecular dynamics under controlled…
In this work a 1D finite volume based model using coupled meshes is introduced to capture potential and species distribution throughout the discharge process in a lithium bismuth liquid metal battery while neglecting hydrodynamic effects,…
Metal halide perovskite-based semi-conducting hetero-structures have emerged as promising electronics for solar cells, light-emitting diodes, detectors, and photo-catalysts. Perovskites' efficiency, electronic properties and their long-term…
Nanofluidic systems show great promises for applications in energy conversion, where their performance can be enhanced by nanoscale liquid-solid slip. However, efficiency is also controlled by surface charge, which is known to reduce slip.…
Continuous solid electrolyte interface (SEI) formation remains the limiting factor of the lifetime of silicon nanoparticles (SiNPs) based negative electrodes. Methods that could provide clear diagnosis of the electrode degradation are of…
Implicit solvation is an effective, highly coarse-grained approach in atomic-scale simulations to account for a surrounding liquid electrolyte on the level of a continuous polarizable medium. Originating in molecular chemistry with finite…
We study the linear stability of transient electrodeposition in a charged random porous medium, whose pore surface charges can be of any sign, flanked by a pair of planar metal electrodes. Discretization of the linear stability problem…
Asymmetric behaviors of capacitance and charging dynamics in the cathode and anode are general for nanoporous supercapacitors. Understanding this behavior is essential for the optimal design of supercapacitors. Herein, we perform…
We build a transient multidimensional multiphysical model based on continuum theories, involving the coupled mechanical, thermal and electrochemical phenomena occurring simultaneously in the discharge or charge of lithium-ion batteries. The…
Using cryogenic transmission electron microscopy, we revealed three dimensional (3D) structural details of the electrochemically plated lithium (Li) flakes and their solid electrolyte interphase (SEI), including the composite SEI skin-layer…
The solid-state diffusion coefficient of the electrode active material is one of the key parameters in lithium-ion battery modelling. Conventionally, this diffusion coefficient is estimated through the galvanostatic intermittent titration…
Polyelectrolyte (PE) brushes have ubiquitous applications as surface modifiers which regulate various structural and dynamic properties. Here, we apply a continuous-space self-consistent field theory to study the structural heterogeneity in…
In this study, we propose a novel approach for investigating the formation of solid electrolyte interphase (SEI) in Na-ion batteries (NIB) through the coupling of in situ liquid electrochemical transmission electron microscopy (ec-TEM) and…
In this paper, we introduce a density-based topology optimization framework to design porous electrodes for maximum energy storage. We simulate the full cell with a model that incorporates electronic potential, ionic potential, and…
Lithium metal batteries are seen as a critical piece towards electrifying aviation. During charging, plating of lithium metal, a critical failure mechanism, has been studied and mitigation strategies have been proposed. For electric…
Direct numerical simulations are utilised to investigate mass transfer processes at gas-evolving electrodes that experience successive formation and detachment of bubbles. The gas-liquid interface is modeled employing an Immersed Boundary…
A stochastic 3D modeling approach for the nanoporous binder-conductive additive phase in hierarchically structured cathodes of lithium-ion batteries is presented. The binder-conductive additive phase of these electrodes consists of carbon…