Related papers: Spheroid Model for Molecular Packing in Crystallin…
X-ray interaction with matter is an energy-dependent process that is contingent on the atomic structure of the constituent material elements. The most advanced models to capture this relationship currently rely on Monte Carlo (MC)…
The shape of biological shells, such as cell nuclei, membranes, and vesicles, often deviates from a perfect sphere due to an interplay of complex interactions with a myriad of molecular structures. In particular, semiflexible biopolymers…
Semiflexible polymers in concentrated lyotropic solution are studied within a bead-spring model by molecular dynamics simulations, focusing on the emergence of a smectic A phase and its properties. We systematically vary the density of the…
Molecular packing, crystallinity, and texture of semiconducting polymers are often critical to performance. Although frame-works exist to quantify the ordering, interpretations are often just qualitative, resulting in imprecise and liberal…
Understanding the contact dynamics of nonspherical particles beyond the microscale is crucial for accurately modeling colloidal and granular systems, where shape anisotropy dictates structural organization and transport properties. In this…
We show that the position of the de Gennes minimum in scattering spectra, where the dynamics of liquids shows down, is given by a hard-sphere expression for a range of mono-atomic liquids that crystallize in a close packed structure. This…
Complex colloidal fluids, such as emulsions stabilized by complex shaped particles, play an important role in many industrial applications. However, understanding their physics requires a study at sufficiently large length scales while…
A binary mixture of particles interacting with spherically-symmetric potentials leading to microsegregation is studied by theory and molecular dynamics (MD) simulations. We consider spherical particles with equal diameters and volume…
X-ray scattering is one of the primary tools to determine crystallographic configuration with atomic accuracy. However, the measurement of ultrafast structural dynamics in monolayer crystals remains a long-standing challenge due to a…
We provide a minimal continuum model for mesoscale plasticity, explaining the cellular dislocation structures observed in deformed crystals. Our dislocation density tensor evolves from random, smooth initial conditions to form self-similar…
The concept of jamming has attracted great research interest due to its broad relevance in soft matter such as liquids, glasses, colloids, foams, and granular materials, and its deep connection to the sphere packing problem and optimization…
The robust and automated determination of crystal symmetry is of utmost importance in material characterization and analysis. Recent studies have shown that deep learning (DL) methods can effectively reveal the correlations between X-ray or…
Computer simulations of simple model systems for liquid crystals are briefly reviewed, with special emphasis on systems of ellipsoids. First, we give an overview over some of the most commonly studied systems (ellipsoids, Gay-Berne…
The "squirmer model" is a classical hydrodynamic model for the motion of interfacially-driven microswimmers, such as self-phoretic colloids or volvocine green algae. To date, most studies using the squirmer model have considered spherical…
We present an efficient point-particle approach to simulate reaction-diffusion processes of spherical absorbing particles in the diffusion-limited regime, as simple models of cellular uptake. The exact solution for a single absorber is used…
Point defects in real crystals at finite temperatures are inevitable. Their dynamics severely influence the mechanical properties of crystals under shear giving rise to nonlinear effects such as ductility. Therefore, it is crucial to…
Recent molecular communication (MC) research has integrated more detailed computational models to capture the dynamics of practical biophysical systems. This research focuses on developing realistic models for MC transceivers inspired by…
We use molecular dynamics to study the ordering of a nematic liquid crystal around a spherical particle or droplet. Homeotropic boundary conditions and strong anchoring create a hedgehog director configuration on the particle surface and in…
We present a new discrete chemo-dynamical axisymmetric modeling technique, which we apply to the dwarf spheroidal galaxy Sculptor. The major improvement over previous Jeans models is that realistic chemical distributions are included…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…