相关论文: Thermal Breakage and Self-Healing of a Polymer Cha…

This study aims to unravel the micro-mechanical underpinnings of the emergence of the fractocohesive length scale as a central concept in modern fracture mechanics. A thermodynamically consistent damage and fracture model for elastomers is…

We simulate the stresses induced by temperature changes in a putative hard layer near the surface of comet 67P/Churyumov--Gerasimenko with a thermo-viscoelastic model. Such a layer could be formed by the recondensation or sintering of water…

We perform large scale three-dimensional molecular dynamics simulations of unlinked and unknotted ring polymers diffusing through a background gel, here a three-dimensional cubic lattice. Taking advantage of this architecture, we propose a…

Assuming Gaussian chain statistics along the chain contour, we generate by means of a proper fractal generator hyperbranched polymer trees which are marginally compact. Static and dynamical properties, such as the radial intrachain pair…

When a flexible polymer is sucked into a localized small hole, the chain can initially respond only locally and the sequential nonequilibrium processes follow in line with the propagation of the tensile force along the chain backbone. We…

Inspired by the avalanche scenario for many-body localization (MBL) instability, we reverse the conventional set-up and ask whether a large weakly-disordered chain can thermalize a smaller, strongly-disordered chain when the composite…

We numerically and analytically analyze the startup continuous shear rheology of heavily entangled rigid rod polymer fluids based on our self-consistent, force-level theory of anharmonic tube confinement. The approach is simplified by…

We study the dynamics of a single chain polymer confined to a two dimensional cell. We introduce a kinetically constrained lattice gas model that preserves the connectivity of the chain, and we use this kinetically constrained model to…

We visualize entanglements in polymer melts using molecular dynamics simulation. A bead at an entanglement interacts persistently for long times with the non-bonded beads (those excluding the adjacent ones in the same chain). The…

Wetting and drying phenomena are studied for flexible and semiflexible polymer solutions via coarse-grained molecular dynamics simulations and density functional theory calculations. The study is based on the use of Young's equation for the…

Dimerization and subsequent aggregation of polymers and biopolymers often occur under nonequilibrium conditions. When the initial state of the polymer is not collapsed or the final folded native state, the dynamics of dimerization can…

We study the unfolding of a single polymer chain due to an external force. We use a simplified model which allows to perform all calculations in closed form without assuming a Boltzmann-Gibbs form for the equilibrium distribution.…

The non-equilibrium structural and dynamical properties of a flexible polymer tethered to a reflecting wall and subject to oscillatory linear flow are studied by numerical simulations. Polymer is confined in two dimensions and is modeled as…

Theoretical analyses and experiments have been carried out to investigate fracture behavior of glassy polymers. Our birefringence measurements quantify the local stress buildup at cut tip during different stages of drawing. Based on…

The mechanical resistance of a polyethylene strand subject to tension and the way its properties are affected by the presence of a knot is studied using first-principles molecular dynamics calculations. The distribution of strain energy for…

Tensor network algorithms provide a suitable route for tackling real-time dependent problems in lattice gauge theories, enabling the investigation of out-of-equilibrium dynamics. We analyze a U(1) lattice gauge theory in (1+1) dimensions in…

Quasielastic neutron scattering and molecular dynamics simulation data from PEO/PMMA blends found that for short times the self-dynamics of PEO chain follows the Rouse model, but at longer times past tc=1 to 2 ns it becomes slower and…

We present results of numerical simulations performed on one-dimensional spin chains in order to extract the so-called relaxation rate $1/T_1$ accessible through NMR experiments. Building on numerical tensor network methods using the Matrix…

Molecular dynamics simulation methods are used to study the folding of polymer chains into packed cubic states. The polymer model, based on a chain of linked sites moving in the continuum, includes both excluded volume and torsional…

The statistical mechanics of a ribbon polymer made up of two semiflexible chains is studied using both analytical techniques and simulation. The system is found to have a crossover transition at some finite temperature, from a type of short…