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Glassy polymers show strain hardening: at constant extensional load, their flow first accelerates, then arrests. Recent experiments have found this to be accompanied by a striking and unexplained dip in the segmental relaxation time. Here…
We study the model of a partially directed flexible or semi-flexible homopolymer on a square lattice, subject to an externally applied force, in a direction either parallel to, or perpendicular to the preferred direction. The polymer is…
The rupture of a polymer chain maintained at temperature $T$ under fixed tension is prototypical to a wide array of systems failing under constant external strain and random perturbations. Past research focused on analytic and numerical…
We analyze the properties of a Lennard-Jones system at the level of the potential energy landscape. After an exhaustive investigation of the topological features of the landscape of the systems, obtained studying small size sample, we…
We follow the dynamics of an ensemble of interacting self-propelled semi-flexible polymers in contact with a thermal bath. We characterize structure and dynamics of the passive system and as a function of the motor activity. We find that…
Dynamics of a discrete polymer in time-dependent external potentials is studied with the master equation approach. We consider both stochastic and deterministic switching mechanisms for the potential states and give the essential equations…
Tracer-diffusion of small molecules through dense systems of chain polymers is studied within an athermal lattice model, where hard core interactions are taken into account by means of the site exclusion principle. An approximate mapping of…
We present a novel phenomenological theory describing how topological constraints in prime-knot ring polymers induce collective (cooperative) modes of motion. In low-complexity knots, chain segments can move quasi-independently. However, as…
A simple approach is proposed to investigate the protein structure. Using a low complexity model, a simple pairwise interaction and the concept of global optimization, we are able to calculate ground states of proteins, which are in…
A polymer-chain network is a collection of interconnected polymer-chains, made themselves of the repetition of a single pattern called a monomer. Our first main result establishes that, for a class of models for polymer-chain networks, the…
We analyze the motion of individual beads of a polymer chain using a discrete version of De Gennes' reptation model that describes the motion of a polymer through an ordered lattice of obstacles. The motion within the tube can be evaluated…
A non-Newtonian flow of a polymer melt is discussed. The description of the exponential decrease of the apparent viscosity by the well-known Eyring formula with an activation energy reduction proportional to the shear stress does not take…
Molecular dynamic simulation enables one to correlate the evolution of the micro-structure with anisotropic stress when a material is subject to strain. The anisotropic stress due to a constant strain-rate load in a cross-linked polymer is…
The folding ability of a heteropolymer model for proteins subject to Monte Carlo dynamics on a simple cubic lattice is shown to be strongly correlated with the energy gap between the native state and the structurally dissimilar part of the…
Energies of a certain class of fullerene molecules (elongated, contracted, and regular icosahedral fullerenes) are numerically calculated using a microscopic description of carbon-carbon bonding. It is shown how these results can be…
We consider the thermal breakage of a tethered polymer chain of discrete segments coupled by Morse potentials under constant tensile stress. The chain dynamics at the onset of fracture is studied analytically by Kramers-Langer…
One of the general mechanisms that give rise to the slow cooperative relaxation characteristic of classical glasses is the presence of kinetic constraints in the dynamics. Here we show that dynamical constraints can similarly lead to slow…
A molecular level analysis of segmental trajectories obtained from molecular dynamics simulations is used to obtain the full relaxation time spectrum in aging polymer glasses subject to three different deformation protocols. As in…
Low-dimensional, complex systems are often characterized by logarithmically slow dynamics. We study the generic motion of a labeled particle in an ensemble of identical diffusing particles with hardcore interactions in a strongly…
One of the most challenging problems in polymer physics is providing a theoretical description for the behaviour of rings in dense solutions and melts. Although it is nowadays well established that the overall size of a ring in these…