Related papers: Polymer-Chain Configurations in Active and Passive…
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…
We investigate out-of-equilibrium stationary processes emerging in a Discrete Nonlinear Schroedinger chain in contact with a heat reservoir (a bath) at temperature $T_L$ and a pure dissipator (a sink) acting on opposite edges. We observe…
Biological systems commonly combine intrinsically out-of-equilibrium active components with passive polymeric inclusions to produce unique material properties. To explore these composite systems, idealized models - such as polymers in…
We derive the long-time dynamics of a tracer immersed in a one-dimensional active bath. In contrast to previous studies, we find that the damping and noise correlations possess long-time tails with exponents that depend on the tracer…
We report molecular dynamics simulation results on the equilibrium properties of polymer thin films adsorbed onto flat and curved substrates. We first systematically determine the contact angle of polymer droplets on flat substrates as a…
Nonequilibrium molecular dynamics simulations are used to study the shear thinning behavior of immiscible symmetric polymer blends. The phase separated polymers are subjected to a simple shear flow imposed by moving a wall parallel to the…
We have studied the thermodynamics of isolated homopolymer chains of varying stiffness using a lattice model. A complex phase behaviour is found; phases include chain-folded `crystalline' structures, the disordered globule and the coil. It…
In this paper, we consider a class of mechanical models which consists of a linear chain of identical chaotic cells, each of which has two small lateral holes and contains a rotating disk at its center. Particles are injected at…
We carry out two-dimensional Brownian dynamics simulations of the behavior of rigid inclusion particles immersed in an active fluid bath. The active fluid is modeled as a collection of self-propelled circular disks interacting via a soft…
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 study, we investigate the suitability of dissipative particle dynamics (DPD) simulations to predict the dynamics of polymer chains in dilute polymer solutions, where the chain is represented by a set of beads connected by almost…
We study the conformations of polymer chains in a poor solvent, with and without bending rigidity, by means of a simple statistical mechanics model. This model can be exactly solved for chains of length up to N=55 using exact enumeration…
The dynamics of a probe particle is highly influenced by the nature of the bath in which it is immersed. In particular, baths composed by active (e.g., self-propelled) particles induce intriguing out-of-equilibrium effects on tracer's…
The non-linear response of entangled polymers to shear flow is complicated. Its current understanding is framed mainly as a rheological description in terms of the complex viscosity. However, the full picture requires an assessment of the…
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…
We investigated the Karman vortex behind a circular cylinder in a polymer solution by a molecular dynamics simulation. The vortex characteristics are distinctly different for short and long polymers. The solution with the long polymer…
Molecular dynamics simulation of a generic polymer model is applied to study melts of polymers with different types of intrinsic stiffness. Important static observables of the single chain such as gyration radius or persistence length are…
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 rheological behavior of polymer melts is strongly influenced by parameters such as chain length, chain stiffness, and architecture. In particular, shear thinning, characterized by a power-law decrease in shear viscosity with increasing…
We consider a two-dimensional, tangentially active, semi-flexible, self-avoiding polymer to find a dynamical re-entrant transition between motile open chains and spinning achiral spirals with increasing activity. Utilizing probability…