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Polyacetylene, a simple yet fascinating polymer, has been of great interest for its unique electronic properties. However, the role of electronic correlation effects in polyacetylene still has not been explored fully on an ab initio basis.…
A discrete model for the sintering of polydisperse, inhomogeneous arrays of cylinders is presented with empirical contact force-laws, taking into account plastic deformations, cohesion, temperature dependence (melting), and long-time…
We present a new simulation technique to study systems of polymers functionalized by reactive sites that bind/unbind forming reversible linkages. Functionalized polymers feature self-assembly and responsive properties that are unmatched by…
A key assumption of polymer physics is that the random chains polymers extend in flow. Recent experimental evidence has shown that polymer chains compress in Couette flow in a manner counter to expectation. Here, scaling arguments developed…
When pushed out of a syringe, polymer solutions form droplets attached by long and slender cylindrical filaments whose diameter decreases exponentially with time before eventually breaking. In the last stages of this process, a striking…
Bottle brushes are polymeric macromolecules made of a linear polymeric backbone grafted with side chains. The choice of the grafting density {\sigma}g, the length ns the grafted side chains and their chemical nature fully determines the…
Controlling the structure of polymer solutions near a solid surface is crucial for many industrial processes, as it significantly impacts solution flow and influences slip at the interface. To date, only a few techniques have been developed…
Nanoscale and microscale confinement of biopolymers naturally occurs in cells and has been recently achieved in artificial structures designed for nanotechnological applications. Here, we present an extensive theoretical investigation of…
Living tissues show an extraordinary adaptiveness to strain, which is crucial for their proper biological functioning. The physical origin of this mechanical behaviour has been widely investigated using reconstituted networks of collagen…
Researchers routinely characterize optical samples by computing the scattering cross-section. However, the experimental determination of this magnitude requires the measurement and integration of the components of the scattered field in all…
Resonant inelastic scattering measurements of poly(pyridine-2,5-diyl) have been performed at the N1s and C1s edges using synchrotron radiation. For comparison, molecular orbital calculations of the spectra have been carried out with the…
Many soft-matter and biophysical systems are composed of monomers which reversibly assemble into rod-like aggregates. The aggregates can then order into liquid-crystal phases if the density is high enough, and liquid-crystal ordering…
Polyisocyanates can be synthesized with chiral and achiral pendant groups distributed randomly along the chains. The overall chiral order, measured by optical activity, is strongly cooperative and depends sensitively on the concentration of…
The properties of a semiflexible polymer with fixed ends exposed to oscillatory shear flow are investigated by simulations. The two-dimensionally confined polymer is modeled as a linear bead-spring chain, and the interaction with the fluid…
Stretched polymers with attractive interaction are studied in two and three dimensions. They are described by biased self-avoiding random walks with nearest neighbour attraction. The bias corresponds to opposite forces applied to the first…
Solutions of semiflexible polymers confined by repulsive planar walls are studied by density functional theory and Molecular Dynamics simulations, to clarify the competition between the chain alignment favored by the wall and the depletion…
We consider star polymers, consisting of two different polymer species, in a solvent subject to quenched correlated structural obstacles. We assume that the disorder is correlated with a power-law decay of the pair correlation function…
Conjugated polymers are complex multi-chromophore systems, with emission properties strongly dependent on the electronic energy transfer through active sub-units. Although the packing of the conjugated chains in the solid state is known to…
Previous experiments have shown that spherical colloidal particles relax to equilibrium slowly after they adsorb to a liquid-liquid interface, despite the large interfacial energy gradient driving the adsorption. The slow relaxation has…
We investigate morphologies of semiflexible polymer rings, such as circular DNA, which are adsorbed onto topographically or chemically structured substrate surfaces. We classify all equilibrium morphologies for two striped surface…