Related papers: Plateau moduli of Kremer-Grest models for commodit…
We present a computationally efficient multiscale method for preparing equilibrated, isotropic long chain model polymer melts. As an application we generate Kremer-Grest melts of $1000$ chains with $200$ entanglements and $25000$-$2000$…
The Kremer-Grest (KG) model is a standard for studying generic polymer properties. Here we have equilibrated KG melts up to and beyond $200$ entanglements per chain for varying chain stiffness. We present methods for estimating the Kuhn…
We present an extensive set of simulation results for the stress relaxation in equilibrium and step-strained bead-spring polymer melts. The data allow us to explore the chain dynamics and the shear relaxation modulus, $G(t)$, into the…
We calculate the plateau moduli of several single-chain slip-link and slip-spring models for entangled polymers. In these models, the entanglement effects are phenomenologically modeled by introducing topological constraints such as…
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…
Polymer melts undergoing large deformation by uniaxial elongation are studied by molecular dynamics simulations of bead-spring chains in melts. Applying a primitive path analysis to strongly deformed polymer melts, the role of topological…
The Kremer-Grest (KG) bead-spring model is a near standard in Molecular Dynamic simulations of generic polymer properties. It owes its popularity to its computational efficiency, rather than its ability to represent specific polymer species…
We present an effective and simple multiscale method for equilibrating Kremer Grest model polymer melts of varying stiffness. In our approach, we progressively equilibrate the melt structure above the tube scale, inside the tube and finally…
The Kremer-Grest (KG) polymer model is a standard model for studying generic polymer properties in Molecular Dynamics simulations. It owes its popularity to its simplicity and computational efficiency, rather than its ability to represent…
By combining molecular dynamics simulations and topological analyses with scaling arguments, we obtain analytic expressions that quantitatively predict the entanglement length $N_e$, the plateau modulus $G$, and the tube diameter $a$ in…
We investigate the viscoelastic properties of entangled networks of semiflexible polymers. At intermediate time scales the elastic response of these networks to shear deformation is described by the plateau modulus $G$. Different scaling…
To study the cooling behavior and the glass transition of polymer melts in bulk and with free surfaces a coarse-grained weakly semi-flexible polymer model is developed. Based on a standard bead spring model with purely repulsive…
Bead spring models for polymers in solution are nonlinear if either the finite extensibility of the polymer, excluded volume effects or hydrodynamic interactions between polymer segments are taken into account. For such models we use a…
We investigate the universality of entanglement kinetics in polymer melts. We compare predictions of a recently developed constitutive equation for disentanglement to molecular dynamics simulations of both united-atom polyethylene and…
We investigate the thermal properties of the 1/3 plateau in the Shastry-Sutherland model with infinite projected entangled-pair states (iPEPS) by performing the imaginary time evolution of the infinite temperature density matrix. We show…
We have investigated the viscosity and the plateau modulus of actin solutions with a magnetically driven rotating disc rheometer. For entangled solutions we observed a scaling of the plateau modulus versus concentration with a power of 7/5.…
We have mapped the physics of polymer melts onto a time-dependent Landau-Ginzburg $|\psi|^4$ field theory using techniques of functional integration. Time in the theory is simply a label for the location of a given monomer along the extent…
We combine computer simulations and scaling arguments to develop a unified view of polymer entanglement based on the primitive path analysis (PPA) of the microscopic topological state. Our results agree with experimentally measured plateau…
Polymer microgels exhibit intriguing macroscopic flow properties arising from their unique microscopic structure. Microgel colloids usually comprise a crosslinked polymer network with a radially decaying density profile, resulting in a…
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…