Related papers: Diffusion coefficients of multi-principal element …
Locational marginal emissions rates (LMEs) estimate the rate of change in emissions due to a small change in demand in a transmission network, and are an important metric for assessing the impact of various energy policies or interventions.…
This paper presents a novel approach to functional principal component analysis (FPCA) in Bayes spaces in the setting where densities are the object of analysis, but only few individual samples from each density are observed. We use the…
The transport of deformable particles through porous media underlies a wealth of applications ranging from filtration to oil recovery to the transport and spreading of biological agents. Using direct numerical simulations, we analyze the…
Diffusion is the macroscopic manifestation of disordered molecular motion. Mathematically, diffusion equations are partial differential equations describing the fluid-like large-scale dynamics of parcels of molecules. Spatially…
Stochastic differential equations (SDEs) are a fundamental tool for modelling dynamic processes, including gene regulatory networks (GRNs), contaminant transport, financial markets, and image generation. However, learning the underlying SDE…
Kinetic Monte Carlo models parameterized by first principles calculations are widely used to simulate atomic diffusion. However, accurately predicting the activation energies for diffusion in substitutional alloys remains challenging due to…
We investigate transient clustering dynamics in nonlocal aggregation-diffusion systems from an energetic perspective. Starting from a stochastic interacting particle system, we study the associated macroscopic McKean-Vlasov equation on the…
We performed a thorough investigation of the drying dynamics of a charged colloidal dispersion drop in a confined geometry. We developed an original methodology based on Raman micro-spectroscopy to measure spatially-resolved colloids…
We propose algorithms for solving convective-diffusion partial differential equations (PDEs), which model surfactant concentration and heat transport on evolving surfaces, based on intrinsic kernel-based meshless collocation methods. The…
By use of Lagrangian tracers propagated on 2D simulations of Scrape-Off Layer (SOL) turbulence, we are able to determine the non-local fractional-advection, fractional-diffusion equation (FADE) coefficients for a number of equilibrium…
Physics-based models often involve large systems of parametrized partial differential equations, where design parameters control various properties. However, high-fidelity simulations of such systems on large domains or with high grid…
Variational autoencoders (VAEs) are popular likelihood-based generative models which can be efficiently trained by maximizing an Evidence Lower Bound (ELBO). There has been much progress in improving the expressiveness of the variational…
We investigate the role of the form of the spatial diffusion coefficient in shock acceleration of fast particles. Referring to non-classical diffusion and using the results of numerical (hybrid) simulations tailored for the downstream shock…
There is intense interest in uncovering design rules that govern the formation of various structural phases as a function of chemical composition in multi-principal element alloys (MPEAs). In this paper, we develop a machine learning (ML)…
Medical image segmentation is crucial for clinical diagnosis and treatment planning. Traditional methods typically produce a single segmentation mask, failing to capture inherent uncertainty. Recent generative models enable the creation of…
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…
Anomalous diffusion often arises in complex environments where viscoelastic or crowded conditions influence particle motion. In many biological and soft-matter systems, distinct components of the medium exhibit unique viscoelastic…
The solution and diffusion of interstitial non-metallic solutes (INSs) like H, He, O, C, N, P, and S is common in refractory high-entropy alloys (RHEAs) and essentially controls the RHEAs properties. However, the disorder local chemical…
We present the detailed analysis of the diffusive transport of spatially inhomogeneous fluid mixtures and the interplay between structural and dynamical properties varying on the atomic scale. The present treatment is based on different…
This study presents a computationally efficient framework for accelerated alloy discovery that uses the non-interacting electron density to capture intrinsic structure-property relationships in refractory high-entropy alloys (HEAs). Unlike…