Related papers: The smectic phase in semiflexible polymer material…
We investigate the tight packing of nematic polymers inside a confining hard sphere. We model the polymer {\sl via} the continuum Frank elastic free energy augmented by a simple density dependent part as well as by taking proper care of the…
We present a numerical study of stretching monodomain smectic-A elastomer sheets, computed using the finite element method. When stretched parallel to the layer normal the microscopic layers in smectic elastomers are unstable to a…
We have calculated the phase diagrams of one--component fluids made of five types of biaxial particles differing in their cross sections. The orientation of the principal particle axis is fixed in space, while the second axis is allowed to…
We report the smectic $A_F$, a new liquid crystal phase of the ferroelectric nematic realm. The smectic $A_F$ is a phase of small polar, rod-shaped molecules which form two-dimensional fluid layers spaced by approximately the mean molecular…
Using a combination of the replica-exchange Monte Carlo algorithm and the multicanonical method, we investigate the influence of bending stiffness on the conformational phases of a bead-stick homopolymer model and present the pseudo-phase…
We have used Monte Carlo NPT computer simulations to study a system of spherical fan shaped particles made of three hard discs fused along a common diameter. The calculated equation of state indicates a strong, entropy driven, first order…
Since a rigorous microscopic treatment of a nematic fluid system based on a pairwise interaction potential is immensely complex we had introduced a simple mean field potential which was a modification of the Maier-Saupe potential in a…
Elastomers are artificial polymeric materials created for industrial and commercial applications. Depending on their purpose, they are performing in different species and structure modifications. Our studies focus on the systems of…
We present simulations on a binary blend of bead-spring polymer chains. The introduction of monomer size disparity yields very different relaxation times for each component of the blend. Competition between two different arrest mechanisms,…
Molecular Dynamics simulations of a coarse-grained bead-spring model of flexible macromolecules tethered with one end to the surface of a cylindrical pore are presented. Chain length $N$ and grafting density $\sigma$ are varied over a wide…
We employ molecular dynamics simulations to explore how internal flexibility affects phase transitions in soft-matter systems composed of dimers interacting via a core-softened potential with two characteristic length scales. Monomers are…
We present a detailed analysis of the molecular packing of a strained liquid crystal elastomer composed of chiral mesogens in the smectic A phase. X-ray diffraction patterns of the elastomer collected over a range of orientations with…
We propose a two-body spherically symmetric (isotropic) potential such that particles interacting by the potential self assemble into linear semiflexible polymeric chains without branching. By suitable control of the potential parameters we…
Mono-layers of stearic and behenic acids and mixtures of them in different proportions, deposited with the Langmuir-Blodgett technique, were used to study the alignment and the alignment dynamics in nematic liquid crystal cells. A…
Liquid crystals can self-organize into a layered smectic phase. While the smectic layers are typically straight forming a lamellar pattern in bulk, external confinement may drastically distort the layers due to the boundary conditions…
My model, it has three layers, Three layers is nematic. And had it just two layers, it would be a smectic. We study a reduced model of the smectic transition in two dimensions where the particles occupy three equally spaced layers. The role…
The dynamics of structural relaxation in a model polymer glass subject to spatially-homogeneous, time-periodic shear deformation is investigated using molecular dynamics simulations. We study a coarse-grained bead-spring model of short…
We investigate the behavior of colloidal suspensions with different volume fractions confined between parallel walls under a range of steady shears. We model the particles using molecular dynamics (MD) with full hydrodynamic interactions…
We report a novel multi-scale simulation methodology to quantitatively predict the thermodynamic behaviour of polymer mixtures, that exhibit phases with broken orientational symmetry. Our system consists of a binary mixture of oligomers and…
Modeling and simulation studies using a high-order Landau-de Gennes type model for the direct isotropic/smectic-A liquid crystal transition are presented showing the existence of meta-stable nematic pre-ordering under certain conditions, in…