Related papers: Self-Diffusion of a Polymer Chain in a Melt
Diffusion properties of a self-avoiding polymer embedded in regularly distributed obstacles with spacing a=20 and confined in two dimensions is studied numerically using the extended bond fluctuation method which we have developed recently.…
We study the diffusion of a linear polymer in the presence of permeable membranes without excluded volume interactions, using scaling theory and Monte Carlo simulations. We find that the average time it takes for a chain with polymerization…
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…
Self-avoiding polymers in strictly two-dimensional ($d=2$) melts are investigated by means of molecular dynamics simulation of a standard bead-spring model with chain lengths ranging up to N=2048. % The chains adopt compact configurations…
We use an off - lattice bead - spring model of a self - avoiding polymer chain immersed in a 3-dimensional quenched random medium to study chain dynamics by means of a Monte - Carlo (MC) simulation. The chain center of mass mean-squared…
Diffusion of symmetric diblock copolymer chains in macroscopically oriented lamellar block copolymers are studied in a molecular dynamics simulation. Results for diffusion constant both parallel $D_\parallel$ and perpendicular $D_\perp$ to…
Synthetic polymers have a distribution of chain lengths which can be characterized by dispersity, D. Macroscopic properties of polymers are influenced by chain mobility in the melt and manipulating D can significantly impact these…
We analyze diffusion of small particles in a solid polymeric medium taking into account a short range particle-polymer interaction. The system is modeled by a particle diffusion on a ternary lattice where the sites occupied by polymer…
By Monte Carlo simulations of a variant of the bond-fluctuation model without topological constraints we examine the center-of-mass (COM) dynamics of polymer melts in $d=3$ dimensions. Our analysis focuses on the COM displacement…
Molecular dynamics simulations were conducted to investigate the dynamic properties of melts of nonconcatenated ring polymers and compared to melts of linear polymers. The longest rings were composed of N=1600 monomers per chain which…
Local chain structure and local environment play an important role in the dynamics of polymer chains in miscible blends. In general, the friction coefficients that describe the segmental dynamics of the two components in a blend differ from…
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 ~…
We study the propagation of tension caused by an external force along a long polymeric molecule in two different settings, namely along a free polymer in 3d space being pulled from one end, and along a pre-stretched circular polymer,…
Self-avoiding polymers in two-dimensional ($d=2$) melts are known to adopt compact configurations of typical size $R(N) \sim N^{1/d}$ with $N$ being the chain length. Using molecular dynamics simulations we show that the irregular shapes of…
A kinetic Monte Carlo method was used to simulate the diffusion of reptating polymer chains across the interface. A time-resolved fluorescence technique conjunction with direct energy transfer method was used to measure the extend of…
We consider the diffusive motion of a localized knot along a linear polymer chain. In particular, we derive the mean diffusion time of the knot before it escapes from the chain once it gets close to one of the chain ends. Self-reptation of…
We consider an inextensible, semiflexible polymer or worm-like chain, with persistence length $P$ and contour length $L$, fluctuating in a cylindrical channel of diameter $D$. In the regime $D\ll P\ll L$, corresponding to a long, tightly…
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 use Langevin dynamics (LD) simulations to investigate single-file diffusion (SFD) in a dilute solution of flexible linear polymers inside a narrow tube with periodic boundary conditions (a torus). The transition from SFD, where the time…
We report extensive simulations of the relaxation dynamics of a self-avoiding polymer confined inside a cylindrical pore. In particular, we concentrate on examining how confinement influences the scaling behavior of the global relaxation…