Related papers: The polymer theta-point as a knot delocalisation t…
The relaxation of a single knotted ring polymer is studied by Brownian dynamics simulations. The relaxation rate lambda_q for the wave number q is estimated by the least square fit of the equilibrium time-displaced correlation function to a…
A {\it new} formula for the force vs extension relation is derived from the discrete version of the so called {\it worm like chain} model. This formula correctly fits some recent experimental data on polymer stretching and some numerical…
We analyze the crystallization and collapse transition of a simple model for flexible polymer chains on simple cubic and face-centered cubic lattices by means of sophisticated chain-growth methods. In contrast to bond-fluctuation polymer…
We study the interplay between entropy and topological constraints for a polymer chain in which sliding rings (slip-links) enforce pair contacts between monomers. These slip-links divide a closed ring polymer into a number of sub-loops…
We consider the probability of knotting in equilateral random polygons in Euclidean 3-dimensional space, which model, for instance, random polymers. Results from an extensive Monte Carlo dataset of random polygons indicate a universal…
The work addresses the analogy between trivial knotting and excluded volume in looped polymer chains of moderate length, $N<N_0$, where the effects of knotting are small. A simple expression for the swelling seen in trivially knotted loops…
We present a numerical study of the self-affine profiles obtained from configurations of the q-state Potts (with q=2,3 and 7) and p=10 clock models as well as from the occupation states for site-percolation on the square lattice. The first…
A key starting assumption in many classical interatomic potential models for materials is a site energy decomposition of the potential energy surface into contributions that only depend on a small neighbourhood. Under a natural stability…
The lattice cluster theory (LCT) for semiflexible linear telechelic melts, developed in paper I, is applied to examine the influence of chain stiffness on the average degree of self-assembly and the basic thermodynamic properties of linear…
We construct new knot polynomials. Let $V$ be the standard solid torus in 3-space and let $pr$ be its standard projection onto an annulus. Let $M$ be the space of all smooth oriented knots in $V$ such that the restriction of $pr$ is an…
Tangles of string typically become knotted, from macroscopic twine down to long-chain macromolecules such as DNA. Here we demonstrate that knotting also occurs in quantum wavefunctions, where the tangled filaments are vortices (nodal…
The representation of knots by petal diagrams (Adams et al. 2012) naturally defines a sequence of distributions on the set of knots. In this article we establish some basic properties of this randomized knot model. We prove that in the…
We investigate the universality of entanglement kinetics in polymer melts. We compare predictions of a recently developed constitutive equation for disentanglement to molecular dynamics simulations of both united-atom polyethylene and…
In the present work, we investigated the correlation-induced localization-delocalization transition in the one-dimensional tight-binding model with fractal disorder. We obtained a phase transition diagram from localized to extended states…
We study the dynamics of a polymer when it is quenched from a $\theta$ solvent into a good or bad solvent by means of a Langevin equation. The variation of the radius of gyration is studied as a function of time. For the first stage of…
We present a methodology to simulate the mechanics of knots in elastic rods using geometrically nonlinear, full three-dimensional (3D) finite element analysis. We focus on the mechanical behavior of knots in tight configurations, for which…
We examine computer experiments that can be performed to understand the dynamics of knots under self-repulsion. In the course of specific computer exploration we use the knot theory of rational knots and rational tangles to produce classes…
Wetting and drying phenomena are studied for flexible and semiflexible polymer solutions via coarse-grained molecular dynamics simulations and density functional theory calculations. The study is based on the use of Young's equation for the…
The adhesion between a polymer melt and substrate is studied in the presence of chemically attached chains on the substrate surface. Extensive molecular dynamics simulations have been carried out to study the effect of temperature, tethered…
Using the recently introduced parsimonious Metropolis algorithm bead-stick polymers both with infinite-range Lennard-Jones interaction and with truncation are simulated. The focus lays on determining the Boyle temperature for long chains…