Related papers: Multi-scale modeling of poly(isoprene) melts
We study the structural and dynamical mechanisms of reinforcement of a polymer nanocomposite (PNC) via coarse-grained molecular dynamics simulations. In a regime of strong polymer-filler interactions, the stress at failure of the PNC is…
The random walk of a bonded monomer in a polymer melt is anisotropic due to local order and bond connectivity. We investigate both effects by molecular-dynamics simulations on melts of fully-flexible linear chains ranging from dimers…
The research is important for a molecular theory of liquid and has a wide interest as an example solving the problem when dynamic parameters of systems can be indirectly connected with their equilibrium properties. In frameworks of the…
We use molecular simulations to study jamming of a crumpled bead-spring model polymer in a finite container and compare to jamming of repulsive spheres. After proper constraint counting, the onset of rigidity is seen to occur isostatically…
In both nature and engineering, loosely packed granular materials are often compacted inside confined geometries. Here, we explore such behaviour in a quasi-two dimensional geometry, where parallel rigid walls provide the confinement. We…
We investigate by thorough Molecular Dynamics simulations the thermodynamic scaling (TS) of a polymer melt. Two distinct models, with strong and weak virial-energy correlations, are considered. Both evidence the joint TS with the same…
The structure of random sphere packings in mechanical equilibrium in prescribed stress states, as studied by molecular dynamics simulations, strongly depends on the assembling procedure. Frictionless packings in the limit of low pressure…
Most of the current understanding of structure-property relations at the molecular and the supramolecular scales can be formulated in terms of the stability of and the interactions between a limited number of recurring structural motifs…
We analyze the Rubinstein-Duke model for polymer reptation by means of density matrix renormalization techniques. We find a crossover behavior for a series of quantities as function of the polymer length. The crossover length may become…
Nonlinear plastic modes (NPMs) are collective displacements that are indicative of imminent plastic instabilities in elastic solids. In this work we formulate the atomistic theory that describes the reversible evolution of NPMs and their…
The viscous flow of polymer chains in dense melts is dominated by topological constraints whenever the single chain contour length, N, becomes larger than the characteristic scale Ne, defining comprehensively the macroscopic rheological…
Oriented block copolymers exhibit a buckling instability when submitted to a tensile test perpendicular to the lamellae direction. In this paper we study this behavior using a coarse grained molecular dynamics simulation approach. Coarse…
We compare the macroscopic and the local plastic behavior of a model amorphous solid based on two radically different numerical descriptions. On the one hand, we simulate glass samples by atomistic simulations. On the other, we implement a…
We present molecular dynamics simulations of a simple model for polymer melts with intramolecular barriers. We investigate structural relaxation as a function of the barrier strength. Dynamic correlators can be consistently analyzed within…
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…
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 diffusion of molecules (penetrants) of variable size, shape, and chemistry through dense crosslinked polymer networks is a fundamental scientific problem that is broadly relevant in materials, polymer, physical and biological chemistry.…
Polymer dynamics in a turbulent flow is a problem spanning several orders of magnitude of length and time scales. A microscopic simulation covering all those scales from the polymer segment to the inertial scale of turbulence seems…
Studies of random close packing of spheres have advanced our knowledge about the structure of systems such as liquids, glasses, emulsions, granular media, and amorphous solids. When these systems are confined their structural properties…
We present a theory for the elasticity of cross-linked stiff polymer networks. Stiff polymers, unlike their flexible counterparts, are highly anisotropic elastic objects. Similar to mechanical beams stiff polymers easily deform in bending,…