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Lithium-Ion (Li-I) batteries have recently become pervasive and are used in many physical assets. To enable a good prediction of the end of discharge of batteries, detailed electrochemical Li-I battery models have been developed. Their…
We present and discuss a mathematical model for the operation of bilayer organic photovoltaic devices. Our model couples drift-diffusion-recombination equations for the charge carriers (specifically, electrons and holes) with a…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
In this article we propose and investigate a hierarchy of mathematical models based on partial differential equations (PDE) and ordinary differential equations (ODE) for the simulation of the biophysical phenomena occurring in the…
An existence result is proved for a nonlinear diffusion problem of phase-field type, consisting of a parabolic system of two partial differential equations, complemented by Neumann homogeneous boundary conditions and initial conditions.…
Despite the increasing importance of strain localization modeling (e.g., failure analysis) in computer-aided engineering, there is a lack of effective approaches to capturing relevant material behaviors consistently across multiple length…
Silicon (Si) anodes attract a lot of research attention for their potential to enable high energy density lithium-ion batteries (LIBs). Many studies focus on nanostructured Si anodes to counteract deterioration. In this work, we model LIBs…
The correct assessment of battery states is essential to maximize battery pack performances while ensuring reliable and safe operation. This work introduces EIS2MOD, a novel modelling framework for Li-ion cells based on Distribution of…
Diffusion generative models have achieved remarkable success in generating images with a fixed resolution. However, existing models have limited ability to generalize to different resolutions when training data at those resolutions are not…
We introduce a simple and efficient model to describe the potential energy surface of lithium diffusing in a solid-state ionic conductor. First, we assume that the Li atoms are fully ionized and we neglect the weak dependence of the…
The class of 2D carbon allotropes has garnered significant attention due to its exceptional optoelectronic and mechanical properties, crucial for diverse device applications, such as energy storage. This study employs density functional…
Energy efficient, safe and reliable Li-ion batteries (LIBs) are required for a wide range of applications. Charging capabilities of thick electrodes still holding their stored high-energy is a most desirable characteristic in future…
As demand for computing resources continues to rise, the increasing cost of electricity and anticipated regulations on carbon emissions are prompting changes in data center power systems. Many providers are now operating compute nodes in…
In the effort to make 2D materials-based devices smaller, faster, and more efficient, it is important to control charge carrier at lengths approaching the nanometer scale. Traditional gating techniques based on capacitive coupling through a…
We have developed efficient numerical algorithms for solving 3D steady-state Poisson-Nernst-Planck (PNP) equations with excess chemical potentials described by the classical density functional theory (cDFT). The coupled PNP equations are…
We present a generalizable scale-bridging computational framework that enables predictive modeling of insertion-type electrode materials from atomistic to device scales. Applied to sodium manganese hexacyanoferrate, a promising cathode…
The discrete dipole approximation (DDA) is a popular numerical method for calculating the scattering properties of atmospheric ice crystals. The standard DDA formulation involves the uniform discretization of the underlying volume integral…
Accurate beam alignment is a critical challenge in XL-MIMO systems, especially in the near-field regime, where conventional far-field assumptions no longer hold. Although 2D grid-based codebooks in the polar domain are widely accepted for…
The phase separation processes are typically modeled by Cahn-Hilliard equations. This equation was originally introduced to model phase separation in binary alloys, where phase stands for concentration of different components in alloy. When…