Related papers: Turing patterns in a 3D morpho-chemical bulk-surfa…
In this work, we consider parabolic models with dynamic boundary conditions and parabolic bulk-surface problems in 3D. Such partial differential equations based models describe phenomena that happen both on the surface and in the…
The penetrations of lithium-ion batteries in transport, energy and communication systems are increasing rapidly. A meticulous model applicable for precise in-situ monitoring and convenient online controlling is in sought to bridge the gap…
The modeling of complex reaction-diffusion processes in, for instance, cellular biochemical networks or self-assembling soft matter can be tremendously sped up by employing a multiscale algorithm which combines the mesoscopic Green's…
Reaction-Diffusion (RD) systems provide a computational framework that governs many pattern formation processes in nature. Current RD system design practices boil down to trial-and-error parameter search. We propose a differentiable…
We present Bayesian Diffusion Models (BDM), a prediction algorithm that performs effective Bayesian inference by tightly coupling the top-down (prior) information with the bottom-up (data-driven) procedure via joint diffusion processes. We…
Over the long timescale of many charge/discharge cycles, gas formation can result in large bulging deformations of a Lithium-ion pouch cell, which is a key failure mechanism in batteries. Guided by recent experimental X-ray tomography data…
Solid-state batteries (SSBs) have recently been proposed as promising alternatives to conventional Li-ion batteries because of their high level of safety and power density. The engineering of SSBs requires comprehensive modeling of their…
We introduce an electron-photon exchange-correlation functional for quantum electrodynamical density-functional theory (QEDFT). The approach, photon MBD (pMBD), is inspired by the many-body dispersion (MBD) method for weak intermolecular…
Reaction-diffusion systems have been proposed as a model for pattern formation and morphogenesis. The Fickian diffusion typically employed in these constructions model the Brownian motion of particles. The biological and chemical elements…
Three-dimensional FLASH radiation-magnetohydrodynamics (radiation-MHD) modeling is carried out to study the hydrodynamics and magnetic fields in the shock-shear derived platform. Simulations indicate that fields of tens of Tesla can be…
We present theoretical models for the time-dependent voltage of an electrochemical cell in response to a current step, including effects of diffuse charge (or "space charge") near the electrodes on Faradaic reaction kinetics. The full model…
Turing patterns are stationary, wave-like structures that emerge from the nonequilibrium assembly of reactive and diffusive components. While they are foundational in biophysics, their classical formulation relies on a single characteristic…
The charging of insulating samples degrades the quality and complicates the interpretation of images in scanning electron microscopy and is important in other applications, such as particle detectors. In this paper we analyze this…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…
We use temperature- and field-dependent resistivity measurements [Shubnikov--de Haas (SdH) quantum oscillations] and ultrahigh resolution, tunable, vacuum ultraviolet (VUV) laser-based angle-resolved photoemission spectroscopy (ARPES) to…
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…
This paper presents DiffSurf, a transformer-based denoising diffusion model for generating and reconstructing 3D surfaces. Specifically, we design a diffusion transformer architecture that predicts noise from noisy 3D surface vertices and…
A novel approach is presented to efficiently include transport effects in thin active material coating layers of all-solid-state batteries using a dimensionally reduced formulation embedded into a three-dimensionally resolved coupled…
A correct description of electronic exchange and correlation effects for molecules in contact with extended (metal) surfaces is a challenging task for first-principles modeling. In this work we demonstrate the importance of collective van…
Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…