Related papers: Molecular simulation of hierarchical structures in…
One of the central experimental efforts in nematic colloids research aims to explore how the interplay between the geometry of particles along with the accompanying nematic director deformations and defects around them can provide a means…
A range of percolation models of cluster systems of composites is discussed. In the models the parameters of the clusters of a substance and inner boundaries were obtained by the Monte Carlo method, and the possibility of affecting the…
We calculate from first principles the electronic structure, relaxation and magnetic moments in small Fe particles, applying the numerical local orbitals method in combination with norm-conserving pseudopotentials. The accuracy of the…
We present results of monomer-resolved Monte Carlo simulations for a system of amphiphilic dendrimers of second generation. Our investigations validate a coarse-grained level description based on the zero-density limit effective…
We perform extensive Monte Carlo simulations to investigate the phase behaviour of colloidal suspensions of hard board-like particles (HBPs). While theories restricting particle orientation or ignoring higher ordered phases suggest the…
Phase-ordering dynamics in nematic liquid crystals has been the subject of much active investigation in recent years in theory, experiments and simulations. With a rapid quench from the isotropic to nematic phase a large number of…
Liquid crystals establish a nearly unique combination of thermodynamic, hydrodynamic, and topological behavior. This poses a challenge to their theoretical understanding and modeling. The arena where these effects come together is the…
We numerically investigate two-dimensional systems of hard rectangles at constant pressure through extensive hard-particle Monte Carlo simulations. We determine the complete phase diagram as a function of packing fraction and aspect ratio,…
Weakly attractive interactions between the tips of rod-like colloidal particles affect their liquid-crystal phase behaviour due to a subtle interplay between enthalpy and entropy. Here, we employ molecular dynamics simulations on…
We consider a two-dimensional lattice model for liquid crystals consisting of long rods interacting via purely hard core interactions, with two allowed orientations defined by the underlying lattice. We rigorously prove the existence of a…
Chiral molecules form a number of non-chiral structures, the simplest being an isotropic fluid phase. In a mesophase of achiral molecules the fluctuations will on average be achiral as well: left-handed twists and right-handed twists will…
We model shell formation of core-shell noble metal nanoparticles. A recently developed kinetic Monte Carlo approach is utilized to reproduce growth morphologies realized in recent experiments on core-shell nanoparticle synthesis, which…
Widely known for their uses in displays and electro-optics, liquid crystals are more than just technological marvels. They vividly reveal the topology and structure of various solitonic and singular field configurations, often markedly…
We present a molecular simulation study of the structure of linear dendronized polymers. We use excluded volume interactions in the context of a generic coarse-grained molecular model whose geometrical parameters are tuned to represent a…
Chiral liquid crystals often exhibit periodic modulations in the molecular director; in particular, thin films of the smectic-C* phase show a chiral striped texture. Here, we investigate whether similar chiral modulations can occur in the…
The growth rates and chemical ordering of ferroelectric alloys are studied with kinetic Monte Carlo (KMC) simulations using an electrostatic model with long-range Coulomb interactions, as a function of temperature, chemical composition, and…
Hard spherocylinders (cylinders of length $L$ and diameter $D$ capped at both ends with two hemispheres) provide a suitable model for investigating entropy-driven, mesophase formations in real colloidal fluids that are composed of rigid…
A theory of thermotropic nematic liquid crystals in which molecules form internally ordered clusters is presented. The formulation is based on the same mean field approximation and form of the anisotropic potential used in the Maier-Saupe…
In twist-bend nematic (N\textsubscript{TB}) liquid crystals (LCs), the mean molecular orientation exhibits heliconical structure with nanoscale periodicity. On the mesoscopic scale, N\textsubscript{TB} resembles layered systems (like…
Self-assembly of organic molecules represents a fascinating playground to create various liquid crystalline (LC) nanostructures. In this work, we study layer undulations on micrometer scale in smectic A phases for achiral compounds,…