Related papers: An efficient approach to include transport effects…
We introduce an adhesion parameter that enables rapid screening for materials interfaces with high adhesion. This parameter is obtained by density functional theory calculations of individual single-material slabs rather than slabs…
The effects of long-range interactions in quantum transport are still largely unexplored, mainly due to the difficulty of devising efficient embedding schemes. In this work we present a substantial progress in the interacting resonant level…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
The development of traction-force microscopy, in the past two decades, has created the unprecedented opportunity of performing direct mechanical measurements on living cells as they adhere or crawl on uniform or micro-patterned substrates.…
Structure of polymer electrolytes membranes, e.g., Nafion, inside fuel cell catalyst layers has significant impact on the electrochemical activity and transport phenomena that determine cell performance. In those regions, Nafion can be…
Conversion cathode materials are gaining interest for secondary batteries due to their high theoretical energy and power density. However, practical application as a secondary battery material is currently limited by practical issues such…
We present a method for incorporating image-charge effects into the description of charge transport through molecular devices. A simple model allows us to calculate the adjustment of the transport levels, due to the polarization of the…
Charge carrier transport in single-layer graphene with one-dimensional charged defects is studied theoretically. Extended charged defects, considered an important factor for mobility degradation in chemically-vapor-deposited graphene, are…
Safe, all-solid-state lithium metal batteries enable high energy density applications, but suffer from instabilities during operation that lead to rough interfaces between the metal and electrolyte and subsequently cause void formation and…
We present calculations that reconstruct electronic current densities in two stacked layers at known depths, using magnetic field data. Solving this inverse problem requires knowledge of the magnetic field in two planes -- one above both…
Surfaces of ionic solids interacting with an ionic solution can build up charge by exchange of ions. The surface charge is compensated by a strip of excess charge at the border of the electrolyte forming an electric double layer. These…
A nonequilibrium thermodynamic model is presented for the nonisothermal lithium-ion battery cell. Coupling coefficients, all significant for transport of heat, mass, charge and chemical reaction, were used to model profiles of temperature,…
This paper presents a novel battery modeling framework based on the enhanced single particle model (ESPM) to account for degradation mechanisms of second-life batteries. While accounting for the transport and electrochemical phenomena in…
We investigate quantum transport in aligned carbon nanotube (CNT) fibers fabricated via solution spinning, focusing on the roles of structural dimensionality and quantum interference effects. The fibers exhibit metallic behavior at high…
Two-dimensional semiconductors are structurally ideal channel materials for the ultimate atomic electronics after silicon era. A long-standing puzzle is the low carrier mobility ({\mu}) in them as compared with corresponding bulk…
The subject of analysis is a non-linear three-compartment model, widely used in pharmacological absorption studies. It has been transformed into a general form, thus leading automatically to an appropriate approximation. This made the…
In this work we present a mixed-dimensional mathematical model to obtain the electric potential and current density in direct current simulations when a thin liner is included in the modelled domain. The liner is used in landfill management…
Understanding battery degradation in electric vehicles (EVs) under real-world conditions remains a critical yet under-explored area of research. Central to this investigation is the challenge of estimating the specific degradation modes in…
Cell layers eliminate unwanted cells through the extrusion process, which underlines healthy versus flawed tissue behaviors. Although several biochemical pathways have been identified, the underlying mechanical basis including the forces…
A novel interface reconstruction strategy for volume of fluid (VOF) methods is introduced that represents the liquid-gas interface as two planes that co-exist within a single computational cell. In comparison to the piecewise linear…