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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 detailed characterization of the interaction between the most abundant molecules in air is important for the understanding of a variety of phenomena in atmospherical science. A completely {\em ab initio} global potential energy surface…
This work focuses on a class of elliptic boundary value problems with diffusive, advective and reactive terms, motivated by the study of three-dimensional heterogeneous physical systems composed of two or more media separated by a selective…
This paper develops entropy stable (ES) adaptive moving mesh schemes for the 2D and 3D special relativistic hydrodynamic (RHD) equations. They are built on the ES finite volume approximation of the RHD equations in curvilinear coordinates,…
Chemical reactions are often associated with an energy barrier along the reaction pathway which hinders the spontaneity of the reaction. Changing the energy barrier along the reaction pathway allows one to modulate the performance of a…
Triply periodic minimal surface (TPMS) metamaterials characterized by mathematically-controlled topologies exhibit better mechanical properties compared to uniform structures. The unit cell topology of such metamaterials can be further…
Nested sampling is a Bayesian sampling technique developed to explore probability distributions lo- calised in an exponentially small area of the parameter space. The algorithm provides both posterior samples and an estimate of the evidence…
The adhesive behaviour of biological attachment structures such as spider web anchorages is usually studied using single or multiple peeling models involving "tapes", i.e. one-dimensional contacts elements. This is an oversimplification for…
Real-time simulation of elastic structures is essential in many applications, from computer-guided surgical interventions to interactive design in mechanical engineering. The Finite Element Method is often used as the numerical method of…
We present a general linear response description of membrane adhesion at rough or chemically structured surfaces. Our method accounts for non-local Van der Waals effects and contains the more approximate (and local) Deryagin approach in a…
We present a combination of the incremental expansion of potential energy surfaces (PESs), known as n-mode expansion, with the incremental evaluation of the electronic energy in a many-body approach. The application of semi-local…
Geometry optimization is an important part of both computational materials and surface science because it is the path to finding ground state atomic structures and reaction pathways. These properties are used in the estimation of…
Many modern data sets are sampled with error from complex high-dimensional surfaces. Methods such as tensor product splines or Gaussian processes are effective/well suited for characterizing a surface in two or three dimensions but may…
An important step in shape optimization with partial differential equation constraints is to adapt the geometry during each optimization iteration. Common strategies are to employ mesh-deformation or re-meshing, where one or the other…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
Meshless methods are commonly used to determine numerical solutions to partial differential equations (PDEs) for problems involving free surfaces and/or complex geometries, approximating spatial derivatives at collocation points via local…
We study phase space transport in a 2D caldera potential energy surface (PES) using techniques from nonlinear dynamics. The caldera PES is characterized by a flat region or shallow minimum at its center surrounded by potential walls and…
Many biological examples of fluid-structure interaction, including the transit of red blood cells through the narrow slits in the spleen and the intracellular trafficking of vesicles into dendritic spines, involve the near-contact of…
Efficient scene representations are essential for many real-world applications, especially those involving spatial measurement. Although current NeRF-based methods have achieved impressive results in reconstructing building-scale scenes,…
The physicochemical mechanisms underlying the pyrolysis of n-hexane in a high temperature Ar-H2 environment were investigated for plasma pyrolysis process. An optimal chemical kinetics model was developed using the Reaction Mechanism…