arXiv subjects

Andrey Milchev

Publications and source records attributed to Andrey Milchev.

22 records · Page 2Linked to original sources

arXiv2006

Structure of Polymer Brushes in Cylindrical Tubes: A Molecular Dynamics Simulation

Molecular Dynamics simulations of a coarse-grained bead-spring model of flexible macromolecules tethered with one end to the surface of a cylindrical pore are presented. Chain length $N$ and grafting density $σ$ are varied over a wide range and the crossover from ``mushroom'' to ``brush'' behavior is studied for three pore diameters. The monomer density profile and the distribution of the free chain ends are computed and compared to the corresponding model of polymer brushes at flat substrates. It is found that there exists a regime of $N$ and $σ$ for large enough pore diameter where the brush height in the pore exceeds the brush height on the flat substrate, while for large enough $N$ and $σ$ (and small enough pore diameters) the opposite behavior occurs, i.e. the brush is compressed by confinement. These findings are used to discuss the corresponding theories on polymer brushes at concave substrates.

cond-mat.soft↗

arXiv2005

Copolymer adsorption kinetics at a selective liquid-liquid interface: Scaling theory and computer experiment

We consider the adsorption kinetics of a regular block-copolymer of total length $N$ and block size $M$ at a selective liquid-liquid interface in the limit of strong localization. We propose a simple analytic theory based on scaling considerations which describes the relaxation of the initial coil into a flat-shaped layer. The characteristic times for attaining equilibrium values of the gyration radius components perpendicular and parallel to the interface are predicted to scale with chain length $N$ and block length $M$ as $τ_{\perp} \propto M^{1+2ν}$ (here $ν\approx 0.6$ is the Flory exponent) and as $τ_{\parallel} \propto N^2$, although initially the rate of coil flattening is expected to decrease with block size as $\propto M^{-1}$. Since typically $N\gg M$ for multiblock copolymers, our results suggest that the flattening dynamics proceeds faster perpendicular rather than parallel to the interface. We also demonstrate that these scaling predictions agree well with the results of extensive Monte Carlo simulations of the localization dynamics.

cond-mat.soft↗

arXiv2005

Non-Fickian Interdiffusion of Dynamically Asymmetric Species: A Molecular Dynamics Study

We use Molecular Dynamics combined with Dissipative Particle Dynamics to construct a model of a binary mixture where the two species differ only in their dynamic properties (friction coefficients). For an asymmetric mixture of slow and fast particles we study the interdiffusion process. The relaxation of the composition profile is investigated in terms of its Fourier coefficients. While for weak asymmetry we observe Fickian behavior, a strongly asymmetric system exhibits clear indications of anomalous diffusion, which occurs in a crossover region between the Cases I (Fickian) and II (sharp front moving with constant velocity), and is close to the Case II limit.

cond-mat.soft↗

arXiv2004

Localization of a multiblock copolymer at a selective interface: Scaling predictions and Monte Carlo verification

We investigate the localization of a hydrophobic - polar (HP) - regular copolymer at a selective solvent-solvent interface with emphasis on the impact of block length $M$ on the copolymer behavior. The considerations are based on simple scaling arguments and use the mapping of the problem onto a homopolymer adsorption problem. The resulting scaling relations treat the gyration radius of the copolymer chain perpendicular and parallel to the interface in terms of chain length N and block size M, as well as the selectivity parameter χ. The scaling relations differ for the case of weak and strong localization. In the strong localization limit a scaling relation for the lateral diffusion coefficient D is also derived. We implement a dynamic off-lattice Monte - Carlo model to verify these scaling predictions. For chain lengths in a wide range (32 < N < 512) we find good agreement with the scaling predictions.

cond-mat.soft↗