Related papers: Characterization of local dynamics and mobilities …
The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained…
The behavior of a supercooled polymer melt composed of short chains with ten beads near an oscillating plate are simulated by using a hybrid simulation of molecular dynamics (MD) and computational fluid dynamics (CFD). In the method, the…
In this paper, we construct an effective model for the dynamics of an excluded-volume chain under confinement, by extending the formalism of Rouse modes. We make specific predictions about the behavior of the modes for a single polymer…
Active polymeric systems exhibit a rich spectrum of non-equilibrium phenomena arising from stochastic forces that explicitly break detailed balance. Despite the rapid growth of experimental and numerical studies, analytical progress remains…
Molecular dynamics simulation methods are used to study the folding of polymer chains into packed cubic states. The polymer model, based on a chain of linked sites moving in the continuum, includes both excluded volume and torsional…
When the local intrinsic stiffness of a polymer chain varies over a wide range, one can observe both a crossover from rigid-rod-like behavior to (almost) Gaussian random coils and a further crossover towards self-avoiding walks in good…
The reorientation dynamics of local tangent vectors of chains in isotropic amorphous melts containing semiflexible model polymers was studied by molecular dynamics simulations. The reorientation is strongly influenced both by the local…
Atomistic (atom-scale) and coarse-grained (meso-scale) simulations of structure and dynamics of poly-isoprene melts are compared. The local structure and chain packing is mainly determined by the atomistic details of the polymer…
A mode-coupling theory for dense polymeric systems is developed which unifyingly incorporates the segmental cage effect relevant for structural slowing down and polymer chain conformational degrees of freedom. An ideal glass transition of…
The self-consistent field theory is a popular and highly successful theoretical framework for studying equilibrium (co)polymer systems at the mesoscopic level. Dynamic density functionals allow one to use this framework for studying…
We study the static and dynamical properties of a harmonically confined Rouse polymer coupled to a fluctuating correlated medium, which affect each other reciprocally during their stochastic evolution. The medium is modeled by a scalar…
We investigate mutual local chain order in systems of fully flexible polymer melts in a simple generic bead-spring model. The excluded-volume interaction together with the connectivity leads to local ordering effects which are independent…
Field-theoretic models have been used extensively to study the phase behavior of inhomogeneous polymer melts and solutions, both in self-consistent mean-field calculations and in numerical simulations of the full theory capturing…
Pedestrian crowds encompass a complex interplay of intentional movements aimed at reaching specific destinations, fluctuations due to personal and interpersonal variability, and interactions with each other and the environment. Previous…
Spurred by an experimental controversy in the literature, we investigate the end-monomer dynamics of semiflexible polymers through Brownian hydrodynamic simulations and dynamic mean-field theory. Precise experimental observations over the…
We present a unified scaling description for the dynamics of monomers of a semiflexible chain under good solvent condition in the free draining limit. We consider both the cases where the contour length $L$ is comparable to the persistence…
We extend the Rouse model of polymer dynamics to situations of non-stationary chain growth. For a dragged polymer chain of length $N(t) = t^\alpha$, we find two transitions in conformational dynamics. At $\alpha= 1/2$, the propagation of…
We report on quantitative comparisons between simulation results of a bead-spring model and mode-coupling theory calculations for the structural and conformational dynamics of a supercooled, unentangled polymer melt. We find…
By means of Brownian dynamics simulations we study the steady-state dynamic properties of a flexible active polymer in a poor solvent condition. Our results show that the effective diffusion constant of the polymer $D_{\rm eff}$ gets…
We investigated the static and dynamic properties of a Rouse ring polymer modified by introducing an effective, spherically symmetric, attractive potential of entropic nature and a memory function describing the effect of dynamic…