相关论文: Chain Ends and the Ultimate Strength of Polyethyle…

Using coarse-grained molecular dynamics simulations and a united-monomer model of PE, single well-aligned multi-lamella PE crystals grown in previous work [ACS Macro Letters 12, 808 (2023)] are deformed uniaxially to mimic tensile testing.…

We investigate the presence of topological twistons in crystalline polyethylene. We describe crystalline polyethylene with a model that couples the torsional and longitudinal degrees of freedom of the polymeric chain by means of a system of…

In this paper we present a classical Monte Carlo simulation of the orthorhombic phase of crystalline polyethylene, using an explicit atom force field with unconstrained bond lengths and angles and periodic boundary conditions. We used a…

Entanglement of polymer chains is ubiquitous in elastomers, gels, and biological tissues. While the effects of chain entanglement on elasticity and viscoelasticity of polymer networks have been intensively studied, it remains elusive how…

Typically, the plastic yield stress of a sample is determined from a stress-strain curve by defining a yield strain and reading off the stress required to attain it. However, it is not a priori clear that yield strengths of microscale…

Based on the atomistic studies presented in Part I we develop analytical yield criteria for single crystals that capture the effect of shear stresses other than the Schmid stress (non-glide stresses) on the shear stress needed for…

We consider dynamics of an isolated polymer chain with a chemically active end-bead on a 2D solid substrate containing immobile, randomly placed chemically active sites (traps). For a particular situation when the end-bead can be…

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…

Single-chain elasticity of polyethylene at $\theta$ point up to 90% of stretching with respect to its contour length is computed by Monte-Carlo simulation of an atomistic model in continuous space. The elasticity law together with the…

We study the conformations of polymer chains in a poor solvent, with and without bending rigidity, by means of a simple statistical mechanics model. This model can be exactly solved for chains of length up to N=55 using exact enumeration…

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…

A theory of flow stress (FS), reviewing and developing our research,e.g. arxiv:1803.08247;1908.09338, is proposed,including yield strength (YS) of PC materials for quasi-static plastic loading for grain of average size d in range…

Polymer fibers consist of macromolecules oriented along the fiber axis. Better alignment of chains leads to an increased strength of the fiber. It is believed that the key factor preventing formation of a perfectly oriented fiber is…

A theory of flow stress, including the yield strength is proposed for the class of PC materials with equilibrium defect structure (EDS), which is established in the PC material after series of $N_0$ similar treatments of severe plastic…

The mobility of polymer chains in perfect polyethylene (PE) crystal was calculated as a function of temperature and chain length through Molecular dynamics (MD) in united atom approximation. The results demonstrate that the chain mobility…

Micron-scale single crystalline materials deform plastically via large intermittent strain bursts that make the deformation process unpredictable. Here we investigate this stochastic phenomenon by analysing the plastic response of an…

Two series of uniaxial tensile tests are performed on isotactic polypropylene with the strain rates ranging from 5 to 200 mm/min. In the first series, injection-molded specimens are used without thermal pre-treatment, whereas in the other…

The upper limit of the thermal conductivity and the mechanical strength are predicted for the polyethylene chain, by performing the {\it ab initio} calculation and applying the quantum mechanical non-equilibrium Green's function approach.…

This study focuses on comparing the individual polymer chain dynamics in an entangled polymeric liquid under different shear and extension rates. Polymer chains under various shear rates and extension rates were simulated using a…

The conformation of a long linear polymer dissolved in fluid and exposed to an extensional flow is well-known to exhibit a "coil-stretch" transition, which for sufficiently long chains can lead to bistability. The present work reports…