Detection and quantification of industrial polyethylene branching topologies via Fourier-transform rheology,NMR and simulation using the Pom-pom model

The significance of sparse long-chain branching in polyolefines towards mechanical properties is well-known. Topology is a very important structural property of polyethylene, as is molecular weight distribution. The method of Fourier-transform rheology (FTR) and melt state nuclear magnetic resonance (NMR) is applied for the detection and quantification of branching topology (number of branches per molecule), for industrial polyethylenes of various molecular weight and molecular weight distributions. FT rheology consists of studying the development of higher harmonics contribution of the stress response to a large amplitude oscillatory shear deformation. In particular, when applying large-amplitude oscillatory shear (LAOS), one observes the development of mechanical higher harmonic contributions at 3ω ₁, 5ω ₁,..., in the shear stress response. We correlate the relative intensity, I _3/1, and phase Φ ₃ of these harmonics with structural properties of industrial polyethylene, i.e. polymer topology and molecular weight distribution. Experiments are complemented by numerical simulations, using a multimode differential Pom-pom constitutive model (DCPP formulation), by fitting to the experimental linear and nonlinear viscoelastic behaviours. Simulation results in the nonlinear regime are correlated with molecular properties of the “pom-pom” macromolecular architecture. Qualitative agreement is found between predicted and experimental FT rheology results.     

Large amplitude oscillatory shear behavior of PEO-PPO-PEO triblock copolymer solutions

Rheological properties of poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) (PEO-PPO-PEO) triblock copolymer solution in both linear and nonlinear regions have been investigated. PEO-PPO-PEO triblock copolymer solution shows a dramatic change in mechanical properties as temperature changes. PEO-PPO-PEO triblock copolymer undergoes a transition from sol to gel with increase of temperature. During this transition the copolymer solution passes through three different stages, namely sol, soft gel, and hard gel. In our previous research (Hyun et al. in J Non-Newtonian Fluid Mech 55:51–65, 2002), large amplitude oscillatory shear (LAOS) behavior was found to be very sensitive to the generated microstructures. In this study, we investigated the relationship between the LAOS type and the microdomain structure. Newtonian behavior is observed in sol region, while there appear two kinds of LAOS types in the soft gel region. One is type I (G′, G′′ decreasing) and the other is a combination of type I and type IV (G′, G′′ increasing followed by decreasing). Type III (G′ decreasing, G′′ increasing followed by decreasing) is observed in the hard gel region. We compared the shape of stress curves, Lissajous pattern, and Fourier transform (FT) rheology of hard gel and soft gel under LAOS, and tried to relate the complex LAOS behavior with the microstructural change. From these investigations, it was found that the LAOS behavior and the stress pattern at large strain are closely related to the microdomain structure of PEO-PPO-PEO triblock copolymer, and provide a lot of useful information on the microstructures induced by large deformation.     

THE ANALYSES OF THE THREE-DIMENSIONAL STRESS STRUCTURE NEAR THE CRACK TIP OF MODE I CT SPECIMENS IN ELASTICPLASTIC STATE(Ⅰ)—THE ANALYSES OF CONSTRAINT PARAMETERS AND FRACTURE PARAMETERS

In the present paper, three dimensional analyses of some general constraint parameters and fracture parameters near the crack tip. of Mode I CT specimens in two different thicknesses are carried out by employing ADINA program. The results reveal that the constraints along the thickness direction are obviously separated into two parts: the keeping similar high constraint field (Z₁) and rapid reducing constraints one (Z₂). The two fields are experimentally confiremed to correspond to the smooth region and the shear lip on the fracture face respectively. So the three dimensional stress structure of Mode I specimens can be derived through discussing the two fields respectively. The distribution of the Crack Tip Opening Displacement (CTOD) along the thickness direction and the three dimensional distribution of the void growth ratio (V_g) near the crack tip are also obtained. The two fracture parameters are in similar trends along the thickness direction, and both of them can reflect the effect of thickness and that of the loading level to a certain degree.     

Combining magnetic resonance measurements with numerical simulations – Extracting blood flow physiology information relevant to the investigation of intracranial aneurysms in the circle of Willis

Cerebral aneurysms in the region of the circle of Willis have an incidence of 3–6% in western populations and involve the risk of rupture with subsequent subarachnoidal bleeding. The patient specific blood flow patterns are of substantial importance for understanding the pathogenesis of the lesions and may eventually contribute to deciding on the most efficient treatment procedure for a specific patient.A non-invasive method for performing in vivo measurements on blood velocity is 4D phase-contrast magnetic resonance angiography (PC-MRA), on the basis of which a flow field with all its parameters can be simulated. We are using this approach to investigate the hemodynamic parameters in the circle of Willis and, by analyzing the values at common locations of aneurysms, trying to find potential parameters to predict the development of aneurysms. Methodologically, we are acquiring the artery geometry with 3D-time-of-flight magnetic resonance (TOF) measurements and the blood velocity in the feeding arteries with 4D PC-MRA measurements in a healthy volunteer. These measurements are combined with computational fluid dynamics (CFD) to describe detailed hemodynamic patterns within the circle of Willis.     

Anisotropy of Seismic Attenuation in Fractured Media: Theory and Ultrasonic Experiment

This is a study on anisotropy of seismic attenuation in a transversely isotropic (TI) model, which is a long-wavelength equivalent of an isotropic medium with embedded parallel fractures. The model is based on Schoenberg’s linear-slip theory. Attenuation is introduced by means of a complex-valued stiffness matrix, which includes complex-valued normal and tangential weaknesses. To study the peculiarities of seismic attenuation versus wave-propagation direction in TI media, numerical modeling was performed. The model-input data were the complex-valued weaknesses found from the laboratory ultrasonic experiment made with a Plexiglas plate-stack model, oil-saturated (wet) and air-filled (dry). The laboratory experiment and the numerical modeling have shown that in the vicinity of the symmetry axis, in the wet model, P-wave attenuation is close to S-wave attenuation, while in the dry model, P-wave attenuation is much greater than S-wave attenuation. Moreover, the fluid fill affects the P-wave attenuation pattern. In the dry (air-saturated) model, the attenuation pattern in the vicinity of the symmetry axis exhibits steeper slope and curvature than in the wet (oil-saturated) model. To define the slope or the curvature, a QVO gradient was introduced, which was found to be proportional to the symmetry-axis Q _S/Q _P-ratio, which explains the differences between dry and wet models. Thus, depending on the Q _S/Q _P-ratio, the QVO gradient can serve as an indicator of the type of fluid in fractures, because the QVO gradient is greater in gas-saturated than in liquid-saturated rocks. The analysis of P-wave attenuation anisotropy in seismic reflection and vertical seismic profiling data can be useful in seismic exploration for distinguishing gas from water in fractures.     

THE ANALYSES OF THE THREE-DIMENSIONAL STRESS STRUCTURE NEAR THE CRACK TIP OF MODE I CT SPECIMENS IN ELASTICPLASTIC STATE(II)—THE ANALYSES OF THE STRESS STRUCTURE

Based on [1], the stress structures of the smooth region and shear lip of the specimens have been investigated in the paper. The characteristics of the stress structure in the smooth region have been found that the variable z can separated out; the stresses in the midsection can be obtained by the plane strain FEM results or HRR structure modified by the stress triaxiality. The effects of load level and thickness on the stress structure can be reflected by the distribution of CTOD along the thickness direction. The obtained expressions of the stresses are very simple and visualized. The analyses of the stress structure in the shear lip show that the stresses can be obtained by different methods of interpolation to a certain precise degree. A new degree parameter of the plane strain state has been put forward and studied. The parameter can reflect relatively well the variation of the kind and thickness of the specimen as well as the load level. The fracture parameter has also been investigated to be sure that it can be obtained by modified CTOD with the stress triaxiality.     

Shocks and slip systems: Predictions from a mesoscale theory of continuum dislocation dynamics

Exploring a recently developed mesoscale continuum theory of dislocation dynamics, we derive three predictions about plasticity and grain boundary formation in crystals. (1) There is a residual stress jump across grain boundaries and plasticity-induced cell walls as they form, which self-consistently acts to attract neighboring dislocations; residual stress in this theory appears as a remnant of the driving force behind wall formation under both polygonization and plastic deformation. We derive the predicted asymptotic late-time dynamics of the grain-boundary formation process. (2) During grain boundary formation at high temperatures, there is a predicted cusp in the elastic energy density. (3) In early stages of plasticity, when only one type of dislocation is active (single-slip), cell walls do not form in the theory; instead we predict the formation of a hitherto unrecognized jump singularity in the dislocation density.     

Non-periodic finite-element formulation of orbital-free density functional theory

We propose an approach to perform orbital-free density functional theory calculations in a non-periodic setting using the finite-element method. We consider this a step towards constructing a seamless multi-scale approach for studying defects like vacancies, dislocations and cracks that require quantum mechanical resolution at the core and are sensitive to long range continuum stresses. In this paper, we describe a local real-space variational formulation for orbital-free density functional theory, including the electrostatic terms and prove existence results. We prove the convergence of the finite-element approximation including numerical quadratures for our variational formulation. Finally, we demonstrate our method using examples.