Related papers: Turing patterns in a 3D morpho-chemical bulk-surfa…
We develop a Split Reactive Brownian Dynamics (SRBD) algorithm for particle simulations of reaction-diffusion systems based on the Doi or volume reactivity model, in which pairs of particles react with a specified Poisson rate if they are…
We study the properties of a polycarbonate melt near a nickel surface as a model system for the interaction of polymers with metal surfaces by employing a multiscale modeling approach. For bulk properties a suitably coarse grained bead…
Super-resolution ultrasound (SRUS) imaging through localising and tracking sparse microbubbles has been shown to reveal microvascular structure and flow beyond the wave diffraction limit. Most SRUS studies use standard delay and sum (DAS)…
In this article, a novel implementation of a widely used pseudo-two-dimensional (P2D) model for lithium-ion battery simulation is presented with a transmission line circuit structure. This implementation represents an interplay between…
Zinc-air batteries offer large specific energy densities, while relying on abundant and non-toxic materials. In this paper, we present the first multi-dimensional simulations of zinc-air batteries. We refine our existing theory-based model…
This work reports on the development of a new approach to the multiscale computational modelling of the focused electron beam-induced deposition (FEBID), realised using the advanced software packages: MBN Explorer and MBN Studio. Our…
To study the electrochemical reaction on surfaces, phase interfaces, and crack surfaces in the lithium ion battery electrode particles, a phase-field model is developed, which describes fracture in large strains and anisotropic…
Liquid metal batteries (LMBs) are a promising alternative for large-scale stationary energy storage for renewable applications. Using high-abundance electrode materials such as Sodium and Zinc is highly desirable due to their low cost and…
Diffusion models are a special type of generative model, capable of synthesising new data from a learnt distribution. We introduce DISPR, a diffusion-based model for solving the inverse problem of three-dimensional (3D) cell shape…
The application of dynamic light scattering to soft matter systems has strongly profited from advanced approaches such as the so-called modulated 3D cross correlation technique (mod3D-DLS) that suppress contributions from multiple…
Simulating spatiotemporal turbulence with high fidelity remains a cornerstone challenge in computational fluid dynamics (CFD) due to its intricate multiscale nature and prohibitive computational demands. Traditional approaches typically…
Originating from the pioneering study of Alan Turing, the bifurcation analysis predicting spatial pattern formation from a spatially uniform state for diffusing morphogens or chemical species that interact through nonlinear reactions is a…
Van der Waals (vdW) interactions are essential for describing molecules and materials, from drug design and catalysis to battery applications. These omnipresent interactions must also be accurately included in machine-learned force fields.…
Engineering molecules to exhibit precise 3D intermolecular interactions with their environment forms the basis of chemical design. In ligand-based drug design, bioisosteric analogues of known bioactive hits are often identified by virtually…
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…
Advanced diffusion models (DMs) perform impressively in image super-resolution (SR), but the high memory and computational costs hinder their deployment. Binarization, an ultra-compression algorithm, offers the potential for effectively…
The formation of self-organized patterns is key to the morphogenesis of multicellular organisms, although a comprehensive theory of biological pattern formation is still lacking. Here, we propose a minimal model combining tissue mechanics…
The reaction-diffusion master equation (RDME) is a model that allows for efficient on-lattice simulation of spatially resolved stochastic chemical kinetics. Compared to off-lattice hard-sphere simulations with Brownian Dynamics (BD) or…
Discrete diffusion models have emerged as strong alternatives to autoregressive language models, with recent work initializing and fine-tuning a base unimodal model for bimodal generation. Diverging from previous approaches, we introduce…
We develop a multiscale simulation model for diffusion of solutes through porous triblock copolymer membranes. The approach combines two techniques: self-consistent field theory (SCFT) to predict the structure of the self-assembled,…