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The measurement of interfacial mechanical or rheological properties in polymer blends is a challenging task, as well as providing a quantitative link between these properties and the interfacial nanostructure. Here, we perform a systematic…
We propose a theoretical approach to quantitatively account for the role of entanglement in the nucleation of polymer melts, which is the unique feature of polymer differentiated from small molecules. By performing molecular dynamics…
We present Molecular Dynamics simulations of the thermal glass transition in a dense model polymer liquid. We performed a comparative study of both constant volume and constant pressure cooling of the polymer melt. Great emphasis was laid…
The breakage of a polymer chain of segments, coupled by anharmonic bonds with applied constant external tensile force is studied by means of Molecular Dynamics simulation. We show that the mean life time of the chain becomes progressively…
We study the elastic deformations in a cross-linked polymer network film triggered by the binding of submicron particles with a sticky surface, mimicking the interactions of viral pathogens with thin films of stimulus-responsive polymeric…
Enthalpic interactions at the interface between nanoparticles and matrix polymers is known to influence various properties of the resultant polymer nanocomposites (PNC). For athermal PNCs, consisting of grafted nanoparticles embedded in…
We use Brownian dynamics simulations and advanced topological profiling methods to characterize the out-of-equilibrium evolution of self-entanglement in linear polymers confined into nano-channels and under periodic compression. We…
We investigate two destabilization mechanisms for elastic polymer films and put them into a general framework: first, instabilities due to in-plane stress and second due to an externally applied electric field normal to the film's free…
Chain-like macromolecules (polymers) show characteristic adsorption properties due to their flexibility and internal degrees of freedom, when attracted to surfaces and interfaces. In this review we discuss concepts and features that are…
Biomolecular condensates organize biochemical processes by spatially concentrating molecules while allowing for dynamic exchange with their surroundings. However, transport across their interface can be strongly attenuated, leading to…
We study the deformation of nano--scale polymer films which are subject to external bending forces by means of computer simulation. The polymer is represented by a generalized bead--spring--model, intended to reproduce characteristic…
We consider the swelling kinetics of layered structures. We focus on the case of triblock copolymer mesogels, although our results are applicable to other layered structures including clays. We assume the mesogels are swollen by a solvent…
Effect of molecular crowding and confinement experienced by protein in the cell during unfolding has been studied by modeling a linear polymer chain on a percolation cluster. It is known that internal structure of the cell changes in time,…
We investigate the internal structure of a polymer during collapse from an expanded coil to a compact globule. Collapse is more probable in local regions of high curvature, so a smoothing of the fractal polymer structure occurs that…
Vitrimers are a class of crosslinked polymer that are capable of undergoing bond exchange reactions, allowing structural reorganization while maintaining overall network integrity. Two key features that are particularly relevant when this…
Kinetic barriers cause polymers to crystallize incompletely, into nanoscale lamellae interleaved with amorphous regions. As a result, crystalline polymers are full of crystal-melt interfaces, which dominate their physical properties. The…
The dewetting dynamics of ultrathin polymer films, e.g. in the model system of polystyrene on a polydimethylsiloxane-covered substrate, exhibits interesting behavior like a fast decay of the dewetting velocity and a maximum in the width of…
Recent studies have shown that graphene-derived materials not only feature outstandingly multifunctional properties, but also act as model materials to implant nanoscale structural engineering insights into their macroscopic performance…
We study how confinement affects topology and conformations in polymer films of varying thickness $h$. The knotting probability exhibits a maximum at intermediate thicknesses near the bulk radius of gyration $h \approx R_\mathrm{g,bulk}$,…
We study the adhesive contact between elastic solids with randomly rough, self affine fractal surfaces. We present molecular dynamics (MD) simulation results for the interfacial stress distribution and the wall-wall separation. We compare…