Related papers: Fluctuation driven height reduction of crosslinked…
The statistical mechanics of polymers grafted on surfaces has been the subject of intense research activity because of many potential applications. In this paper, we analytically investigate the conformational changes caused by a single…
We investigate the effect of counterion fluctuations in a single polyelectrolyte brush in the absence of added salt by systematically expanding the counterion free energy about Poisson-Boltzmann mean field theory. We find that for strongly…
We use nonequilibrium molecular dynamics simulations to verify recent tube-model predictions that associative polymer networks exhibit broad stretch fluctuations during elongational flow. Simulations further show that these fluctuating…
We examine the equilibrium fluctuation spectrum of a constituent semiflexible filament segment in a network. The effect of this cross linking is to modify the mechanical boundary conditions at the end of the filament. We consider the effect…
We report grand canonical Monte Carlo simulations of the critical point properties of homopolymers within the Bond Fluctuation model. By employing Configurational Bias Monte Carlo methods, chain lengths of up to N=60 monomers could be…
We present a systematic statistical mechanical analysis of the conformational properties of a stiff polyelectrolyte chain with intrachain attractions that are due to counterion correlations. We show that the mean-field solution corresponds…
Angular correlations in dense solutions and melts of flexible polymer chains are investigated with respect to the distance $r$ between the bonds by comparing quantitative predictions of perturbation calculations with numerical data obtained…
We study the effect of a random Flory-Huggins parameter in a symmetric diblock copolymer melt which is expected to occur in a copolymer where one block is near its structural glass transition. In the clean limit the microphase segregation…
It has been assumed until very recently that all long-range correlations are screened in three-dimensional melts of linear homopolymers on distances beyond the correlation length $\xi$ characterizing the decay of the density fluctuations.…
The freely jointed chain is often applied to model the thermodynamics of single polymer chains, but the traditional formulation of the model lacks internal energy changes due to bond stretching. For this reason, the extensible freely…
This paper discusses the elastic behavior of polyelectrolyte networks. The deformation behavior of single polyelectrolyte chains is discussed. It is shown that a strong coupling between interactions and chain elasticity exists. The theory…
We study the effect of polydispersity on the structure of polymer brushes by analytical theory, a numerical self-consistent field approach, and Monte Carlo simulations. The polydispersity is represented by the Schulz-Zimm chain-length…
In the present work, four series of simulations are analyzed: entangled model networks of a) mono-disperse or b) poly-disperse weight distribution between the crosslinks, c) non-entangled phantom model networks and d) non-entangled model…
The bond fluctuation method is used to simulate both non-concatenated entangled and interpenetrating melts of ring polymers. We find that the swelling of interpenetrating rings upon dilution follows the same laws as for linear chains.…
Polymer brushes normally swell in a good solvent and collapse in a poor solvent. An abnormal response of polymer brushes, so-called co-nonsolvency, is the phenomenon where the brush counter-intuitively collapses in a good solvent mixture.…
Conformational properties of polymer melts confined between two hard structureless walls are investigated by Monte Carlo simulation of the bond-fluctuation model. Parallel and perpendicular components of chain extension, bond-bond…
Polymer brushes can grow on almost any solid surface, and by design, exhibit diverse properties and functionalities, thus they have been widely used in many emerging applications in engineering, energy, and medicine. In particular, some…
Using a coarse-grained bead-spring model for semi-flexible macromolecules forming a polymer brush, structure and dynamics of the polymers is investigated, varying chain stiffness and grafting density. The anchoring condition for the grafted…
It is common to study polymer physics through the use of idealized single-chain models, and the most popular of these is the freely jointed chain model. In certain thermodynamic ensembles, statistical mechanical treatment of this model is…
The quality of solvents of polymers is often described in terms of the Flory chi parameter typically assumed to depend only on the temperature, T. In certain polymer-solvent systems fitting the experimental data enforces the replacement of…