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The structure, dynamics and stability of Fe-Pt nanoparticles have been investigated using DFT-based techniques: total energy calculations and DFT molecular dynamics. The investigated systems included multi-shell and disordered nanoparticles…
We present a new numerical scheme to study systems of non-convex, irregular, and punctured particles in an efficient manner. We employ this method to analyze regular packings of odd-shaped bodies, not only from a nanoparticle but also both…
Composite basis functions for pyramidal elements on the spaces $H^1(\Omega)$, $H(\mathrm{curl},\Omega)$, $H(\mathrm{div},\Omega)$ and $L^2(\Omega)$ are presented. In particular, we construct the lowest-order composite pyramidal elements and…
Glasses are ubiquitous in daily life and technology. However the microscopic mechanisms generating this state of matter remain subject to debate: Glasses are considered either as merely hyper-viscous liquids or as resulting from a genuine…
The self-assembly of polyhedral shells, each constructed from 60 trapezoidal particles, is simulated using molecular dynamics. The spatial organization of the component particles in this shell is similar to the capsomer proteins forming the…
A numerical simulation utilizing a box_tree code is used to investigate the structure and vertical mode spectrum of finite two-dimensional (2D) plasma crystals. The overall structural symmetry of the system is examined for various Debye…
We implement molecular dynamics simulations in canonical ensemble to study the effect of confinement on a $2d$ crystal of point particles interacting with an inverse power law potential proportional to $r^{-12}$ in a narrow channel. This…
The structure of amorphous silicon is widely thought of as a fourfold-connected random network, and yet it is defective atoms, with fewer or more than four bonds, that make it particularly interesting. Despite many attempts to explain such…
The order and chaos of the motion near equilibrium points in the potential of a rotating highly irregular-shaped celestial body are investigated from point of view of the dynamical system theory. The positions of the non-degenerate…
The main objective of a statistical mechanical calculation is drawing the phase diagram of a many-body system. In this respect, discrete systems offer the clear advantage over continuum systems of an easier enumeration of microstates,…
Nucleation is an activated process in which the system has to overcome a free energy barrier in order for a first-order phase transition between the metastable and the stable phases to take place. In the liquid-to-solid transition the…
Transition metal dichalcogenides exhibit a wide range of semiconducting, metallic, correlated, and topological electronic states that arise from strong coupling between lattice structure, dimensionality, and electronic degrees of freedom.…
This is an investigation of the role of shuffling and concatenating in the theory of graph drawing. A simple syntactic description of these and related operations is proved complete in the context of finite partial orders, as general as…
When strained beyond the linear regime, soft colloidal glasses yield to steady-state plastic flow in a way that is similar to the deformation of conventional amorphous solids. Due to the much larger size of the colloidal particles with…
Recent experiments and numerical simulations have shown that certain types of microorganisms "reflect" off of a flat surface at a critical angle of departure, independent of the angle of incidence. The nature of the reflection may be active…
Isolated microscopic magnetic particles are used to induce local perturbations in dense colloidal suspensions by rotating an external magnet. Confocal microscopy enables tracking of both the magnetic probe particle and adjacent colloidal…
Detecting structures at the particle scale within plastically deformed crystalline materials allows a better understanding of the occurring phenomena. While previous approaches mostly relied on applying hand-chosen criteria on different…
We present theoretical and experimental results probing the rich topological structure of arbitrarily disordered finite tight binding Hamiltonians with chiral symmetry. We extend the known classification by considering the topological…
Two-dimensional pentagonal structures based on the Cairo tiling are the basis of a family of layered materials with appealing physical properties. In this work we present a theoretical study of the symmetry-based electronic and optical…
Experiments have reached a monumental capacity for designing and synthesizing microscopic particles for self-assembly, making it possible to precisely control particle concentrations, shapes, and interactions. However, more physical insight…