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Hydrogen is vital for sectors like chemicals and others, driven by the need to reduce carbon emissions. Proton Electrolyte Membrane Water Electrolysis (PEMWE) is a key technology for the production of green hydrogen under fluctuating…
Within the coexistence region between liquid and vapor the equilibrium pressure of a simulated fluid exhibits characteristic jumps and plateaus when plotted as a function of density at constant temperature. These features exclusively…
We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into…
Topological Data Analysis (TDA) allows us to extract powerful topological and higher-order information on the global shape of a data set or point cloud. Tools like Persistent Homology or the Euler Transform give a single complex description…
The phase field model is a widely used mathematical approach for describing crack propagation in continuum damage fractures. In the context of phase field fracture simulations, adaptive finite element methods (AFEM) are often employed to…
Long liquid retention times in industrial gaps, due to capillary effects, significantly affect product lifetime by facilitating corrosion on solid surfaces. Concentration-driven evaporation plays a major role in mitigating this corrosion.…
Water-metal interfaces are ubiquitous and play a key role in many chemical processes, from catalysis to corrosion. Whereas water adlayers on atomically flat transition metal surfaces have been investigated in depth, little is known about…
Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…
For over three decades, the front-capturing level-set method has demonstrated its prowess for the simulation, at the mesoscopic scale, of numerous mechanisms in the context of microstructure evolution occurring during complex…
The local arrangement of atoms is one of the most important predictors of mechanical and functional properties of materials. However, algorithms for identifying the geometrical arrangements of atoms in complex materials systems are lacking.…
In this paper, we present a theoretical simulation of 87Rb absorption spectrum in a thermal cm-cell which is adaptive to the experimental observation. In experiment, the coupling and probe beams are configured to copropagate but…
We introduce and analyze a lower envelope method (LEM) for the tracking of interfaces motion in multiphase problems. The main idea of the method is to define the phases as the regions where the lower envelope of a set of functions coincides…
Recent studies of cooled oil emulsion droplets uncovered transformations into a host of flattened shapes with straight edges and sharp corners, driven by a partial phase transition of the bulk liquid phase. Here, we explore theoretically…
Self-encapsulated droplets floating at an oil--air interface undergo striking shape changes during evaporation, including flattening and localized loss of membrane tension leading to crumpling and wrinkling. Here we combine experiments,…
Hydrogen plays critical roles in materials science, particularly for advancing technologies in hydrogen storage and phase manipulation, while also posing challenges like hydrogen embrittlement. Understanding its behavior, vital for…
Structure and function in nanoscale atomistic assemblies are tightly coupled, and every atom with its specific position and even every electron will have a decisive effect on the electronic structure, and hence, on the molecular properties.…
We implement a shape optimization algorithm for body-assisted light-matter interactions described by the formalism of macroscopic quantum electrodynamics. The approach uses the level-set method to represent and incrementally evolve…
The shape of a molecule determines its physicochemical and biological properties. However, it is often underrepresented in standard molecular representation learning approaches. Here, we propose using the Euler Characteristic Transform…
Extreme and isolated eigenvalues are known to be harmful to the convergence of an iterative solver. These eigenvalues can be produced by strong heterogeneity in the underlying physics. We can improve the quality of the spectrum by…
Surfaces eroded by ion-sputtering are sometimes observed to develop morphologies which are either ripple (periodic), or rough (non-periodic). We introduce a discrete stochastic model that allows us to interpret these experimental…