Related papers: Conformational Studies of bottle-brush polymers ab…
An analytical theory is presented for the damping of low-frequency adsorbate vibrations via resonant coupling to the substrate phonons. The system is treated classically, with the substrate modeled as a semi-infinite elastic continuum and…
The critical point of the condensation transition for linear molecules adsorbed on square lattices, was studied by using an adaptation of the Histogram Reweighting technique. The results were obtained by means of grand canonical Monte Carlo…
We present some results of Monte Carlo simulations for the deposition of particles of different sizes on a two-dimensional substrate. The particles are linear, height one, and can be deposited randomly only in the two, $x$ and $y$…
We present data of Monte Carlo simulations for monodisperse linear polymer chains in dense melts with degrees of polymerization between N=16 and N=512. The aim of this study is to investigate the crossover from Rouse-like dynamics for short…
We present the first analytic theory with elegant and closed-form analytical solutions to explore the cosolvency effect in polymer brushes, where polymer chains that are poorly soluble in two pure solvents become fully soluble in certain…
The curvature dependence of the physisorption properties of a water molecule inside and outside an armchair carbon nanotube (CNTs) is investigated by an incremental density-fitting local coupled cluster treatment with single and double…
Dissociative adsorption onto a surface introduces dynamic correlations between neighboring sites not found in non-dissociative absorption. We study surface coverage dynamics where reversible dissociative adsorption of dimers occurs on a…
The osmotic equation of state for the athermal bond fluctuation model on the simple cubic lattice is obtained from extensive Monte Carlo simulations. For short macromolecules (chain length N=20) we study the influence of various choices for…
A lattice gas model of adsorption inside cylindrical pores is evaluated with Monte Carlo simulations. The model incorporates two kinds of site: (a line of) ``axial'' sites and surrounding ``cylindrical shell'' sites, in ratio 1:7. The…
The persistence length of macromolecules is one of their basic characteristics, describing their intrinsic local stiffness. However, it is difficult to extract this length from physical properties of the polymers, different recipes may give…
Conformational phases of a semiflexible off-lattice homopolymer model near an attractive substrate are investigated by means of multicanonical computer simulations. In our polymer-substrate model, nonbonded pairs of monomers as well as…
The paper presents a short overview of the theoretical, numerical and experimental works on the critical behavior of a dilute polymer solution of long-flexible polymer chains confined in semi-infinite space restricted by a surface or in a…
Brush-like structures emerge from stretching of long polymer chains, densely grafted on to the surface of an impermeable substrate. They arise due to the competition between conformational entropic elasticity of polymer chains and excluded…
We study the Blume-Capel model on the square lattice. To allow for wetting and interfacial adsorption, the spins on opposite boundaries are fixed in two different states, "+1" and "-1", with reduced couplings at one of the boundaries. Using…
Physisorption or chemisorption from dilute polymer solutions often entails irreversible polymer-surface bonding. We present a theory of the non-equilibrium layers which result. While the density profile and loop distribution are the same as…
Self-consistent field approach is used to model a single end-tethered polymer chain on a substrate subject to various forces in three dimensions. Starting from a continuous Gaussian chain model, the following perturbations are considered:…
In a recent letter, a simple method was proposed to generate solvable models that predict the critical properties of statistical systems in hyperspherical geometries. To that end, it was shown how to reduce a random walk in $D$ dimensions…
We use Brownian dynamics simulations and analytical theory to compare two prominent types of single molecule transitions. One is the adsorption transition of a loop (a chain with two ends bound to an attractive substrate) driven by an…
We study the stress distribution in a polymer brush material over a range of graft densities using molecular dynamics (MD) simulations and theory. Flexible polymer chains are treated as beads connected by nonlinear springs governed by a…
The interaction between polymer brush and colloidal particles has been intensively studied in the last two decades. Here we consider a flat chain-grafted substrate immersed in a bath of active particles. Simulations show that an increase in…