Related papers: Surface effects in the crystallization process of …
A simple model of a polymer with long rigid segments which interact via excluded volume repulsions and short ranged attractions is proposed. The coil-globule transition of this model polymer is strongly first order, the globule is…
The structural and dynamical properties of ultra-soft colloids - star polymers - exposed to a uniform external force field are analyzed applying the multiparticle collision dynamics approach, a hybrid coarse-grain mesoscale simulation…
We investigate the crystal structure of classical systems of spherical particles with an embedded point dipole at T=0. The ferroelectric ground state energy is calculated using generalizations of the Ewald summation technique. Due to the…
The ordering transitions of a 2D lattice liquid characterized by a single favoured local structure (FLS) are studied using Monte Carlo simulations. All eight distinct geometries for the FLS are considered and we find a variety of ordering…
Monte Carlo simulations are performed to study the properties of type-II superconducting films in a magnetic field in which the vortices move in the two-dimensional geometry represented by the surface of a sphere. No numerical evidence is…
We propose a Ginzburg-Landau theory for the elastic properties of shape memory polycrystals. A single crystal elastic free energy for a system that undergoes a square-to-rectangle transformation is generalized to a polycrystal by…
We present molecular dynamics (MD) simulations results for dense fluids of ultrasoft, fully-penetrable particles. These are a binary mixture and a polydisperse system of particles interacting via the generalized exponential model, which is…
The isothermal compressibility of a general crystal is analyzed within classical density functional theory. Our approach can be used for homogeneous and unstrained crystals containing an arbitrarily high density of local defects. We start…
We consider the lattice model for an ideal-linear polymer chain to mimic the conformations of the semi-flexible homo-polymer chain. The polymer chain is assumed to confine in the fairly small area, such that the flexible chain conformations…
We systematically explore the self-assembly of semi-flexible polymers in deformable spherical confinement across a wide regime of chain stiffness, contour lengths and packing fractions by means of coarse-grained molecular dynamics…
We use molecular dynamics simulations to study the static properties of a single linear multiblock copolymer chain under poor solvent conditions varying the block length $N$, the number of blocks $n$, and the solvent quality by variation of…
Using Monte Carlo simulations, we study the dynamic transitions in the unzipping of an adsorbed homogeneous polymer on a surface (or wall). We consider three different types of surfaces. One end of the polymer is always kept anchored, and…
We have studied the transition in shape of two dimensional polyampholytes using Monte Carlo simulation. We observe that polymers with randomly charged monomers get into a globular shape at lower temperatures, provided that their total…
As is well known, hard-sphere crystals of the fcc and hcp type differ very little in their thermodynamic properties. Nonetheless, recent computer simulations by Pronk and Frenkel indicate that the elastic response to mechanical deformation…
Metal-polymer nanocomposites have been investigated extensively during the last years due to their interesting functional applications. They are often produced by vapor phase deposition which generally leads to the self-organized formation…
We review theoretical and simulational approaches to the description of equilibrium bulk crystal and interface properties as well as to the nonequilibrium processes of homogeneous and heterogeneous crystal nucleation for the simple model…
The confining effect of a spherical substrate inducing anchoring (normal to the surface) of rod-like liquid crystal molecules contained in a thin film spread over it has been investigated with regard to possible changes in the nature of the…
We report a molecular dynamics simulation demonstrating that a columnar liquid crystal, commonly formed by disc-shaped molecules, can be formed by identical particles interacting via a spherically symmetric potential. Upon isochoric cooling…
In this work we use molecular simulations to examine methods of controlling mechanical properties of polymeric glass materials such as elastic moduli, mechanical heterogeneity as well as their glass transition temperature. We study filled…
On microscopic scales, the crystallinity of flexible tethered or cross linked membranes determines their mechanical response. We show that by controlling the type, number and distribution of defects on a spherical elastic shell, it is…