Related papers: A slow process in confined polymer melts: layer ex…
We have designed 3D numerical simulations of a soft spheres model, with size polidispersity and in athermal conditions, to study the transient shear banding that occurs during yielding of jammed soft solids. We analyze the effects of…
Despite their technological relevance, a full microscopic understanding of glasses is still lacking. This applies even more to their surfaces whose properties largely differ from that of the bulk material. Here, we experimentally…
Star polymers can exhibit a heterogeneous dynamical behavior due to their internal structure. In this work we employ atomistic molecular dynamics simulations to study translational motion in non-entangled polystyrene and poly(ethylene…
We consider a stiff polymer chain in poor solvent and apply a force at one end of the chain. We find that by varying the stiffness parameter, polymer undergoes a transition from the globule state to the folded like state. The conformation…
We investigate the near-surface relaxation of freestanding atactic \glsdesc{ps} films with molecular dynamics simulations. As in previous coarse-grained simulations, relaxation times for backbone segments and phenyl rings are linked to…
We study the effect of a gradient of solvent quality on the coil-globule transition for a polymer in a narrow pore. A simple self-attracting self-avoiding walk model of a polymer in solution shows that the variation in the strength of…
We have used the Path Integral Monte Carlo method to simulate a monolayer of molecular hydrogen on graphite above 1/3 submonolayer coverage. We find that at low temperature and as the coverage increases the system undergoes a series of…
We consider the statics and dynamics of a flexible polymer confined between parallel plates both in the presence and absence of hydrodynamic interactions. The hydrodynamic interactions are described at the level of the fluctuating,…
Slow dynamic nonlinearity describes a poorly understood, creep-like phenomena that occurs in brittle composite materials such as rocks and cement. It is characterized by a drop in stiffness induced by a mechanical conditioning, followed by…
Performing molecular dynamics simulations for all-atom models, we characterize the conformational and structural relaxations of poly(ethylene oxide) and poly(propylene oxide) melts. The temperature dependence of these relaxation processes…
Two ring polymers close to each other in space may be either in a segregated phase if there is a strong repulsion between monomers in the polymers, or intermingle in a mixed phase if there is a strong attractive force between the monomers.…
Via large-scale molecular dynamics simulations, we observe the melting of a topological glass of stiff ring polymers by incorporating flexible ring polymers, along an isobaric path. As more flexible ring polymers are introduced, cluster…
The structural arrest of a polymeric suspension might be driven by an increase of the cross--linker concentration, that drives the gel transition, as well as by an increase of the polymer density, that induces a glass transition. These…
The glass transition is described in terms of thermally activated local structural rearrangements, the secondary relaxations of the glass phase. The interaction between these secondary relaxations leads to a much faster and much more…
We study theoretically situations where competition arises between an interdiffusion process and a cross-linking chemical reaction at interfaces between pieces of the same polymer material. An example of such a situation is observable in…
Thin films of binary mixtures that interact through isotropic forces and directionally specific "hydrogen bonding" are considered through Monte Carlo simulations. We show, in good agreement with experiment, that the single phase of these…
The interactions between spherical colloids covered with end-grafted polymers (brushes) immersed in a polymer melt are studied theoretically. We show that attractive enthalpic interactions between the two polymer species, characterized by a…
The dynamics of structural relaxation in a model polymer glass subject to spatially-homogeneous, time-periodic shear deformation is investigated using molecular dynamics simulations. We study a coarse-grained bead-spring model of short…
In the cell, protein complexes form relying on specific interactions between their monomers. Excluded volume effects due to molecular crowding would lead to correlations between molecules even without specific interactions. What is the…
We present a comparative computer simulation study of the phase diagrams and anomalous behavior of two-dimensional ($2D$) and quasi-two-dimensional ($q2D$) classical particles interacting with each other through isotropic core-softened…