相关论文: An efficient approach to include transport effects…
In this article, we derive and discuss a physics-based model for impedance spectroscopy of lithium batteries. Our model for electrochemical cells with planar electrodes takes into account the solid-electrolyte interphase (SEI) as porous…
The growing integration of electric vehicle (EV) fleets into transportation services and energy systems requires accurate modeling of battery discharge and state-of-charge (SoC) evolution to ensure reliable vehicle operation and grid…
A new theoretical method is introduced to study coherent electron transport in an interacting multilevel quantum dot. The method yields the correct behavior both in the limit of weak and strong coupling to the leads, giving a unified…
The general theory for quantum simulation of cubic semiconductor n-MOSFETs is presented within the effective mass equation approach. The full three-dimensional transport problem is described in terms of coupled transverse subband modes…
This study presents a comprehensive analysis of a two-level battery charger for electric vehicles, focusing on modeling, simulation, and performance evaluation. The proposed charger topology employs two switches operating complementarily,…
The charge-carrier transport properties of ultrathin metallic films are analysed with ab-initio methods using the density functional theory (DFT) on free-standing single crystalline slabs in the thickness range between 1 and 8 monolayers…
In this two part series, we present a contact model able to capture the response of interacting adhesive elastic-perfectly plastic particles under a variety of loadings. In Part I, we focus on elastic through fully-plastic contact with and…
Systems biology and whole-cell modelling are demanding increasingly comprehensive mathematical models of cellular biochemistry. These models require the development of simplified models of specific processes which capture essential…
In this paper we study a system of advection-diffusion equations in a bulk domain coupled to an advection-diffusion equation on an embedded surface. Such systems of coupled partial differential equations arise in, for example, the modeling…
In this review, we discuss the impact of interfaces and heterojuctions on the electronic and thermoelectric transport properties of materials. We review recent progress in understanding electronic transport in two-dimensional (2D) materials…
We present a simulation workflow for efficient investigations of the interplay between 3D lithium-ion electrode microstructures and electrochemical performance, with emphasis on lithium plating. Our approach addresses several challenges.…
We developed a computational framework for simulating thin fluid flow in narrow interfaces between contacting solids, which is relevant for a range of engineering, biological and geophysical applications. The treatment of this problem…
Understanding the electrical double layer (EDL), i.e, the distribution of electrolyte at an electrified interface, in concentrated electrolytes is important for various technologies, such as supercapacitors, batteries and electrocatalysis.…
Simulation models are nowadays indispensable to efficiently assess or optimize novel battery cell concepts during the development process. Electro-chemo-mechano models are widely used to investigate solid-state batteries during cycling and…
The study explores perpendicular transport through macroscopically inhomogeneous three-dimensional disordered conductors using mesoscopic methods (real-space Green function technique in a two-probe measuring geometry). The nanoscale samples…
Path optimization methods have been widely used and highly successful for the analysis of chemical reactions. Yet, they can fail to capture intrinsically multidimensional features of potential energy surfaces (PES). We introduce the nudged…
We report a multiscale modeling study for charged cylindrical nanopores using three modeling levels that include (1) an all-atom explicit-water model studied with molecular dynamics (MD), and reduced models with implicit water containing…
Ion transport in biological tissues is crucial in the study of many biological and pathological problems. Some multi-cellular structures, like smooth muscles on the vessel walls, could be treated as periodic bi-domain structures, which…
We study the effect of conformations on charge transport in a thin elastic tube. Using the Kirchhoff model for a tube with any given Poisson ratio, cross-sectional shape and intrinsic twist, we obtain a class of exact solutions for its…
We describe surface patterning strategies that permit high photon-collection efficiency together with high carrier-collection efficiency in an ultra-thin planar heterojunction organic photovoltaic cell. Optimized designs reach up to 50%…