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Fixed node diffusion quantum Monte Carlo (FN-DMC) is an increasingly used computational approach for investigating the electronic structure of molecules, solids, and surfaces with controllable accuracy. It stands out among equally accurate…
Channel estimation and beamforming play critical roles in frequency-division duplexing (FDD) massive multiple-input multiple-output (MIMO) systems. However, these two modules have been treated as two stand-alone components, which makes it…
In this work, we simulate the expected device performance and the scaling perspectives of Carbon nanotube Field Effect Transistors (CNT-FETs), with doped source and drain extensions. The simulations are based on the self-consistent solution…
Lithium iron phosphate (LiFePO$_4$) is the prototypical two-phase battery material, whose complex patterns of lithium ion intercalation provide a testing ground for theories of electrochemical thermodynamics. Using a depth-averaged (a-b…
Achieving Li-S batteries' promise of significantly higher gravimetric energy density and lower cost than Li-ion batteries requires researchers to delineate the most important factors affecting the performance of this technology. By encoding…
Density functional theory (DFT) calculations of charged molecules and surfaces are critical to applications in electro-catalysis, energy materials and related fields of materials science. DFT implementations such as the Vienna ab-initio…
The demand for lithium ion batteries (LIBs) on the market has gradually risen, with production increasing every year. To meet industrial needs, the development of digital twins designed to optimize LIB manufacturing processes is essential.…
Renewable energy is critical for combating climate change, whose first step is the storage of electricity generated from renewable energy sources. Li-ion batteries are a popular kind of storage units. Their continuous usage through…
To delve deeply into the nonlinear large-deformation and fracture behaviors of 2D carbon nanostructures (2D CNs), including bilayer graphene, diamane, and their transitional structures, this paper introduces a multiscale auxiliary nodes…
In this work, we consider the solution of fluid-structure interaction problems using a monolithic approach for the coupling between fluid and solid subproblems. The coupling of both equations is realized by means of the arbitrary…
It has been a challenge to accurately simulate Li-ion diffusion processes in battery materials at room temperature using {\it ab initio} molecular dynamics (AIMD) due to its high computational cost. This situation has changed drastically in…
While deep learning algorithms demonstrate a great potential in scientific computing, its application to multi-scale problems remains to be a big challenge. This is manifested by the "frequency principle" that neural networks tend to learn…
Linear sweep and cyclic voltammetry techniques are important tools for electrochemists and have a variety of applications in engineering. Voltammetry has classically been treated with the Randles-Sevcik equation, which assumes an…
We introduce a general framework for large-scale model-based derivative-free optimization based on iterative minimization within random subspaces. We present a probabilistic worst-case complexity analysis for our method, where in particular…
In this work, we propose a fully coupled multiscale strategy for components made from short fiber reinforced composites, where each Gauss point of the macroscopic finite element model is equipped with a deep material network (DMN) which…
Enabling lithium (Li)-ion batteries with higher energy densities, longer cycle life, and lower costs will underpin the widespread electrification of the transportation and large-scale energy storage industries. Nickel (Ni)-rich layered…
We study the response of a model micro-electrochemical cell to a large ac voltage of frequency comparable to the inverse cell relaxation time. To bring out the basic physics, we consider the simplest possible model of a symmetric binary…
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…
We investigate the fracture of Li-ion battery cathodic particles using a thermodynamically consistent phase-field approach that can describe arbitrarily complex crack paths and captures the full coupling between Li-ion diffusion, stress,…
Employing two-dimensional (2D) materials as anodes for lithium-ion batteries (LIBs) is believed to be an effective approach to meet the growing demands of high-capacity next-generation LIBs. In this work, the first-principles density…