Related papers: Structure Function of Polymer Nematic Liquid Cryst…
We compare Monte Carlo simulations of knotted and unknotted polymers whose ends are connected to two parallel walls. The force $f$ exerted on the polymer is measured as a function of the separation $R$ between the walls. For unknotted…
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…
We investigated the nematic to smectic transition undergone by parallel hard spherocylinders in the framework provided by the residual multi-particle entropy (RMPE) formalism. The RMPE is defined as the sum of all contributions to the…
The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…
Using the classical density functional theory of freezing and Monte Carlo computer simulations, we explore the liquid-crystalline phase behavior of hard rectangles on flat and cylindrical manifolds. Moreover, we study the effect of a static…
We perform kinetic Monte Carlo simulations of flow-induced nucleation in polymer melts with an algorithm that is tractable even at low undercooling. The configuration of the non-crystallized chains under flow is computed with a recent…
We present a Monte Carlo study of external surface anchoring in nematic cells with partially disordered solid substrates, as well as of intrinsic anchoring at free nematic interfaces. The simulations are based on the simple hexagonal…
Compact polymers are self-avoiding random walks which visit every site on a lattice. This polymer model is used widely for studying statistical problems inspired by protein folding. One difficulty with using compact polymers to perform…
We show that equilibrium monomer and centre-of-mass concentration profiles of lattice polymers in a gravitational field, computed by Monte-Carlo simulations, provide an accurate and efficient road to the osmotic equation-of-state of polymer…
We use linear stability analysis to show that an isotropic phase of elongated particles with dipolar flow fields can develop nematic order as a result of their activity. We argue that ordering is favoured if the particles are flow-aligning…
The crystal structure of high-pressure solid hydrogen remains a fundamental open problem. Although the research frontier has mostly shifted toward ultra-high pressure phases above 400 GPa, we show that even the broken symmetry phase…
We study stability and distortions of liquid crystal nematic order in a cell with a random heterogeneous substrate. Modeling this system as a bulk xy model with quenched disorder confined to a surface, we find that nematic order is…
We consider a monomer-dimer system with a strong attractive dimer-dimer interaction that favors alignment. In 1979, Heilmann and Lieb conjectured that this model should exhibit a nematic liquid crystal phase, in which the dimers are mostly…
We introduce a powerful Monte Carlo (MC) algorithm for the atomistic simulation of bulk models of oligo- and poly-thiophenes by redesigning MC moves originally developed for considerably simpler polymer structures and architectures, such as…
The pe physics engine is validated through the simulation of a liquid crystal model system consisting of hard spherocylinders. For this purpose we evaluate several characteristic parameters of this system, namely the nematic order…
The nematic ordering in semiflexible polymers with contour length $L$ exceeding their persistence length $\ell_p$ is described by a confinement of the polymers in a cylinder of radius $r_{eff}$ much larger than the radius $r_\rho$, expected…
We investigate the conformations of a semiflexible polymer confined to a square box. Results of Monte Carlo simulations show the existence of a shape transition when the persistence length of the polymer becomes comparable to the dimensions…
The effect of different move sets on the folding kinetics of the Monte Carlo simulations is analysed based on the conformation-network and the temperature-dependent folding kinetics. A new scheme of implementing Metropolis algorithm is…
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…
The recent discovery of ferroelectric nematics-genuine 3D ferroelectric fluids-has underscored the importance of electrostatic interactions in shaping the physical behaviour of soft matter systems. In this paper, we investigate the…