Related papers: Confined space and effective interactions of multi…
An end-grafted flexible polymer chain in 3d space between two pistons undergoes an abrupt transition from a confined coil to a flower-like conformation when the number of monomers in the chain, N, reaches a critical value. In 2d geometry,…
We expand the blob theory for freely-jointed chains and perform molecular dynamics simulations to study the behavior of polymers confined in cylindrical channels. From weak to strong confinement, five scaling regimes, de Gennes, extended de…
We provide a strategy to find in few elementary calculations the critical exponents of the overlaps for dilute spin glasses, in absence of external field. Such a strategy is based on the expansion of a suitably perturbed average of the…
We discuss structural correlations in mixtures of free polymer and colloidal particles based on a microscopic, 2-component liquid state integral equation theory. Whereas in the case of polymers much smaller than the spherical particles the…
We analyze the equlibrium statistics of a long linear homo-polymer chain confined in between two flat geometrical constraints under good solvent condition. The chain is ocupying two dimensional space and geometrical constraints are two…
Single three dimensional polymers confined to a slab, i.e. to the region between two parallel plane walls, are studied by Monte Carlo simulations. They are described by $N$-step walks on a simple cubic lattice confined to the region $1 \le…
We study the free energy of the worm-like-chain model, in the constant-extension ensemble, as a function of the stiffness for finite chains of length L. We find that the polymer properties obtained in this ensemble are "qualitatively"…
To clarify the relation of energy shifts to scattering phase shifts in one-body and many-body problems, we examine their relation in a number of different situations. We derive, for a particle in a container of arbitrary shape with a…
We propose new polymer models for Monte Carlo simulation and apply them to a polymer chain confined in a relatively thin box which has both curved and flat sides, and show that either an ideal or an excluded-volume chain spends more time in…
Despite its relevance for chemistry, the electronic structure of free carbenes throughout chemical space has not yet been studied in a systematic manner. We explore a large and systematic carbene chemical space consisting of eight thousand…
In this letter, we used a combination of DEM and the multi-sphere method to investigate the random packing dynamics of $\Sigma_{2v}(2\pi/3)$-triplets. These triplets consist of three overlapping primary spheres, forming a bent structure…
The interplay of topological constraints, excluded volume interactions, persistence length and dynamical entanglement length in solutions and melts of linear chains and ring polymers is investigated by means of kinetic Monte Carlo…
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 report the results of Monte Carlo simulations investigating the effect of a spherical confinement within a simple model for a flexible homopolymer. We use the parallel tempering method combined with multi-histogram reweighting analysis…
We report on a computational study of the statics and dynamics of long flexible linear polymers that spontaneously knot and unknot. Specifically, the equilibrium self-entanglement properties, such as the knotting probability, knot length…
We present computer simulations of three systems of randomly branching polymers in d=3 dimensions: ideal trees and self-avoiding trees with annealed and quenched connectivities. In all cases, we performed a detailed analysis of trees…
Molecular dynamics simulations were performed for a polymer melt. In quiescent states, the inter-chain interaction energy supported by each particle takes relatively large values persistently for long times if the particle is close to an…
We consider a directed random walk model of a random heterogeneous polymer in the proximity of an interface separating two selective solvents. This model exhibits a localization/delocalization transition. A positive value of the free energy…
We consider the generalization of the Kramers escape over a barrier problem to the case of a long chain molecule. The problem involves the motion of a chain molecule of $N$ segments across a region where the free energy per segment is…
Confinement can have a dramatic effect on the behavior of all sorts of particulate systems and it therefore is an important phenomenon in many different areas of physics and technology. Here, we investigate the role played by the softness…