Related papers: Polydisperse polymer brushes: internal structure, …
While nearly all theoretical and computational studies of entangled polymer melts have focused on uniform samples, polymer synthesis routes always result in some dispersity, albeit narrow, of distribution of molecular weights (D_M=M_w/M_n ~…
Conformations of a single-component bottle-brush polymer with a fully flexible backbone under poor solvent conditions are studied by molecular-dynamics simulations, using a coarse-grained bead-spring model with side chains of up to N=40…
In this paper, we study electrostatic and structural properties between pH-responsive polyelectrolyte brushes by using a strong stretching theory accounting for excluded volume interactions, the density of polyelectrolyte chargeable sites…
Many nanoparticle-based chiral liquid crystals are composed of polydisperse rod-shaped particles with considerable spread in size or shape, affecting the mesoscale chiral properties in, as yet, unknown ways. Using an algebraic…
Motivated by recent nanofluidics experiments, we use Brownian dynamics and Monte Carlo simulations to study the conformation, organization and dynamics of two polymer chains confined to a single box-like cavity. The polymers are modeled as…
A polymer chain tethered to a surface may be compact or extended, adsorbed or desorbed, depending on interactions with the surface and the surrounding solvent. This leads to a rich phase diagram with a variety of transitions. To investigate…
The phase diagram of soft spheres with size dispersion has been studied by means of an optimized Monte Carlo algorithm which allows to equilibrate below the kinetic glass transition for all sizes distribution. The system ubiquitously…
We determine the distribution of free ends and the monomer insertion potential in the strongly-stretched limit for regularly and statistically branched polymer brushes. We find that the end density flattens in the limit of very strong…
Small angle X-ray scattering (SAXS) studies in poly[2-methoxy-5-(2'-ethyl-hexyloxy)-1,4-phenylene vinylene] (MEH-PPV) with varying conjugation, and polyethylene dioxythiophene complexed with polystyrene sulfonate (PEDOT-PSS) in different…
Controlling the structure of polymer solutions near a solid surface is crucial for many industrial processes, as it significantly impacts solution flow and influences slip at the interface. To date, only a few techniques have been developed…
Theories of strongly stretched polymer brushes, particularly the parabolic brush theory, are valuable for providing analytically tractable predictions for the thermodynamic behavior of surface-grafted polymers in a wide range of settings.…
We describe a lattice-gas model suitable for studying the generic effects of polydispersity on liquid-vapor phase equilibria. Using Monte Carlo simulation methods tailored for the accurate determination of phase behaviour under conditions…
Long DNA molecules can be mapped by cutting them with restriction enzymes inside a narrow channel. Once cut, the individual fragments thus produced move away from each other due to diffusion and entropic effects. We investigate how long it…
Using Monte Carlo simulations, we systematically investigate the effect of particle size distribution on the phase behaviour of polydisperse hard disks. Compared with the commonly used Gaussian-like polydisperse hard disks [Commun. Phys. 2,…
We report the results of extensive Dynamic Monte Carlo simulations of systems of self-assembled Equilibrium Polymers without rings in good solvent. Confirming recent theoretical predictions, the mean-chain length is found to scale as $\Lav…
Specialized Monte Carlo simulation techniques and moment free energy method calculations, capable of treating fractionation exactly, are deployed to study the crystalline phase behaviour of an assembly of spherical particles described by a…
The conditions of multi-phase equilibrium are solved for generic polydisperse systems. The case of multiple polydispersity is treated, where several properties (e.g. size, charge, shape) simultaneously vary from one particle to another. By…
We use Monte Carlo simulations to study polymer melts consisting of fully flexible and moderately stiff chains in the bond fluctuation model at a volume fraction $0.5$. In order to reduce the local density fluctuations, we test a…
We have explored a model for adsorption of water into slit-like nanochannels with two walls chemically modified by grafted polymer layers forming brushes. A version of density functional method is used as theoretical tools. The water-like…
In frameworks of the scaling theory of phase transitions and critical phenomena the quantitative dependence of macroscopic properties on nanostructural parameters in a polymeric material is revealed. The draw ratios at neck and at break are…