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The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…
With suitably designed Monte Carlo simulations we have investigated the properties of mobile, impenetrable, yet deformable particles that are immersed into a porous matrix, the latter one realized via a frozen configuration of spherical…
As we enter the age of designer matter - where objects can morph and change shape on command - what tools do we need to create shape-shifting structures? At the heart of an elastic deformation is the combination of dilation and distortion,…
The competition between toroidal and rod-like conformations as possible ground states for DNA condensation is studied as a function of the stiffness, the length of the DNA and the form of the long-range interactions between neighboring…
The rheology of dense amorphous materials under large shear strain is not fully understood, partly due to the difficulty of directly viewing the microscopic details of such materials. We use a colloidal suspension to simulate amorphous…
A general framework for performing event-driven simulations of systems with semi-flexible or rigid bodies interacting under impulsive torques and forces is outlined. Two different approaches are presented. In the first, the dynamics and…
Hard convex polyhedra, idealized models for anisotropic colloids and nanoparticles, are known to form variety of orientational phases despite the regular arrangement of particles in the crystalline assemblies. Based on the orientational…
We explore the behavior of two-dimensional patchy colloidal particles with 8 or 10 symmetrically arranged patches by employing Monte-Carlo simulations. The particles interact according to an isotropic pair potential that possesses only one…
Nanoparticles with "sticky patches" have long been proposed as building blocks for the self-assembly of complex structures. The synthetic realizability of such patchy particles, however, greatly lags behind predictions of patterns they…
Nanochains of atoms, molecules and polymers have gained recent interest in the experimental sciences. This article contributes to an advanced mathematical modeling of the mechanical properties of nanochains that allow for heterogenities,…
If a collection of identical particles is poured into a container, different shapes will fill to different densities. But what is the shape that fills a container as close as possible to a pre-specified, desired density? We demonstrate a…
We describe collective-move Monte Carlo algorithms designed to approximate the overdamped dynamics of self-assembling nanoscale components equipped with strong, short-ranged and anisotropic interactions. Conventional Monte Carlo simulations…
Nematic elastomers dramatically change their shape in response to diverse stimuli including light and heat. In this paper, we provide a systematic framework for the design of complex three dimensional shapes through the actuation of…
Strange mode instabilities in the envelopes of massive stars lead to shock waves, which can oscillate on a much shorter timescale than that associated with the primary instability. The phenomenon is studied by direct numerical simulation…
We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter,…
The self-assembly of complex structures from engineered subunits is a major goal of nanotechnology, but controlling their size becomes increasingly difficult in larger assemblies. Existing strategies present significant challenges, among…
Metropolis Monte Carlo simulation is used to investigate the elasticity of torsionally stressed double-stranded DNA, in which twist and supercoiling are incorporated as a natural result of base-stacking interaction and backbone bending…
Extreme deformation of soft matter is central to our understanding of the effects of shock, fracture, and phase change in a variety of systems. Yet, despite, the increasing interest in this area, far-from-equilibrium behaviours of soft…
Origami offers a versatile framework for designing morphable structures and soft robots by exploiting the geometry of folds. Tubular origami structures can act as continuum manipulators that balance flexibility and strength. However,…
Packing under confinement could generate rich ordered structures through entropic effects, which is a fundamental problem in condensed matter, biophysics and material science. The influence of confinement to the anisotropic hard…