Related papers: Characterizing structural features of two-dimensio…
Environmental contours are widely used as basis for design of structures exposed to environmental loads. The basic idea of the method is to decouple the environmental description from the structural response. This is done by establishing an…
Extended defects in crystals, such as dislocations, stacking faults and grain boundaries, play a crucial role in determining a wide variety of materials properties. Extended defects can also lead to novel electronic properties in…
The Voronoi diagram of a finite set of objects is a fundamental geometric structure that subdivides the embedding space into regions, each region consisting of the points that are closer to a given object than to the others. We may define…
The Voronoi Density Estimator (VDE) is an established density estimation technique that adapts to the local geometry of data. However, its applicability has been so far limited to problems in two and three dimensions. This is because…
We explore quantitative descriptors that herald when a many-particle system in $d$-dimensional Euclidean space $\mathbb{R}^d$ approaches a hyperuniform state as a function of the relevant control parameter. We establish quantitative…
Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…
The Voronoi diagram is a certain geometric data structure which has numerous applications in various scientific and technological fields. The theory of algorithms for computing 2D Euclidean Voronoi diagrams of point sites is rich and…
Computed tomography (CT) can capture volumes large enough to measure a statistically meaningful number of micron-sized particles with a sufficiently good resolution to allow for the analysis of individual particles. However, the development…
Developing robust representations of chemical structures that enable models to learn topological inductive biases is challenging. In this manuscript, we present a representation of atomistic systems. We begin by proving that our…
This work concerns adaptive refinement procedures for meshes of polygonal virtual elements. Specifically, refinement procedures previously proposed by the authors for structured meshes are generalized for the challenging case of arbitrary…
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…
The intense theoretical and experimental interest in topological insulators and semimetals has established band structure topology as a fundamental material property. Consequently, identifying band topologies has become an important, but…
Physicochemical characterization of materials is central to the field of science and engineering and is essential to design new/engineered materials with specific properties. Assays available for small-molecules, e.g., XRD, NMR, LC-MS,…
Faces-classes of grains, often referred to as topological features, largely dictate the evolution of polycrystalline microstructures during grain growth. Realising these topological features is generally an arduous task, often demanding…
Recent decades have seen the discovery of numerous complex materials. At the root of the complexity underlying many of these materials lies a large number of possible contending atomic- and larger-scale configurations and the intricate…
This article addresses how diverse collective behaviors arise from simple and realistic decisions made entirely at the level of each agent's personal space in the sense of the Voronoi diagram. We present a discrete time model in 2D in which…
In unresolved flow CFD-DEM simulations, the porosity values for each CFD cell are determined using a coarse-graining algorithm. While this approach enables coupled simulations of representative numbers of particles, the influence of the…
The dynamics of glassy materials slows down upon cooling, typically showing either Arrhenius or super-Arrhenius behavior. However, it was recently shown that 2D cell-based models for biological tissues can be continuously tuned between…
The Voronoi tessellation is a natural way of space segmentation, which has many applications in various fields of science and technology, as well as in social sciences and visual art. The varieties of the Voronoi tessellation methods are…
We combine a conventional harmonic analysis of vibrations in a one-atomic model glass of soft spheres with a Voronoi-Delaunay geometrical analysis of the structure. ``Structure potentials'' (tetragonality, sphericity or perfectness) are…