Related papers: A coarse-grained polymer model for studying the gl…
The bond fluctuation model with a bond potential has been applied to investigation of the glass transition of linear chains and chains with a regular disposition of small branches. Cooling and subsequent heating curves are obtained for the…
We present a model of polymer growth and diffusion with frustration mechanisms for density increase and with diffusion rates of Arrhenius form with mass-dependent energy barriers Gamma(m) ~ (m-1)^gamma. It shows non-universal logarithmic…
The excess low-frequency vibrational spectrum, called boson peak, and non-affine elastic response are the most important particularities of glasses. Herein, the vibrational and mechanical properties of polymeric glasses are examined by…
Swap algorithms can shift the glass transition to lower temperatures, a recent unexplained observation constraining the nature of this phenomenon. Here we show that swap dynamic is governed by an effective potential describing both particle…
We develop a theory describing density profile of the semi-flexible polymers absorbed onto a planar surface. The theoretical analysis consists of two parts. As a first part, we calculate a density profile of the adsorbed polymers by…
We present a molecular dynamics study of the influence of knot complexity and molecular mass on glass formation upon cooling in knotted ring polymer melts. We find that cooperative motion, rigidity, and glassy dynamics can be tuned over a…
The immense dependence of the glass transition temperature $T_g$ on molecular weight $M$ is one of the most fundamentally and practically important features of polymer glass formation. Here, we report on molecular dynamics simulation of…
Polymer blends consisting of two or more polymers are important for a wide variety of industries and processes, but, the precise mechanism of their thermomechanical behaviour is incompletely understood. In order to understand clearly, it is…
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…
The relaxation of polymers around and below their glass transition temperature is governed by a range of correlated unit processes with a wide range of timescales. The fast deformation rates of shock loading can negate a significant…
We analyze plane strain cold rolling processes, at large strains but slow strain rates, by finite element modeling. At low temperatures, slow strain rates, and moderate thickness reductions during rolling (at which Bauschinger effect can be…
The generalized entropy theory is applied to assess the joint influence of the microscopic cohesive energy and chain stiffness on glass formation in polymer melts using a minimal model containing a single bending energy and a single…
We develop a mesoscopic model to study the plastic behavior of an amorphous material under cyclic loading. The model is depinning-like and driven by a disordered thresholds dynamics which are coupled by long-range elastic interactions. We…
Coupled length and time scales determine the dynamic behavior of polymers and underlie their unique viscoelastic properties. To resolve the long-time dynamics it is imperative to determine which time and length scales must be correctly…
At temperatures well below their glass transition, the deformation properties of bulk metallic glasses are characterised by a sharp transition from elasticity to plasticity, a reproducible yield stress, and an approximately linear decrease…
Molecular dynamics simulations of a short-chain polymer melt between two brush-covered surfaces under shear have been performed. The end-grafted polymers which constitute the brush have the same chemical properties as the free chains in the…
Poly(ethylene terephthalate) (PET) is a semi--crystalline polymer that can be crystallized to different degrees heating from the amorphous state. Even when primary crystallization has been completed, secondary crystallization can take place…
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 performed parallel study of calorimetric and high-frequency shear modulus behavior of Zr-based metallic glasses after deep relaxation just below the glass transition. It is shown that deep relaxation results in the appearance of a strong…
We analyze the crystallization and collapse transition of a simple model for flexible polymer chains on simple cubic and face-centered cubic lattices by means of sophisticated chain-growth methods. In contrast to bond-fluctuation polymer…