Time‐space PGD for the rapid solution of 3D nonlinear parametrized problems in the many‐query context

This work deals with the question of the resolution of nonlinear problems for many different configurations in order to build a ‘virtual chart’ of solutions. The targeted problems are three‐dimensional structures driven by Chaboche‐type elastic‐viscoplastic constitutive laws. In this context, parametric analysis can lead to highly expensive computations when using a direct treatment. As an alternative, we present a technique based on the use of the time‐space proper generalized decomposition in the framework of the LATIN method. To speed up the calculations in the parametrized context, we use the fact that at each iteration of the LATIN method, an approximation over the entire time‐space domain is available. Then, a global reduced‐order basis is generated, reused and eventually enriched, by treating, one‐by‐one, all the various parameter sets. The novelty of the current paper is to develop a strategy that uses the reduced‐order basis for any new set of parameters as an initialization for the iterative procedure. The reduced‐order basis, which has been built for a set of parameters, is reused to build a first approximation of the solution for another set of parameters. An error indicator allows adding new functions to the basis only if necessary. The gain of this strategy for studying the influence of material or loading variability reaches the order of 25 in the industrial examples that are presented. Copyright © 2015 John Wiley & Sons, Ltd.     

Proposition of a New Severity Analysis Based on ‘Shake’ Detection: Example of the Vatry Airport Tarmac

In packaging science, the study of transport is important in determining the viability of a package/product pair. Many load breaks occur (e.g. handling and storage) along a supply chain. Transport also generates various physical stresses (e.g. shocks, shakes and vibrations). These physical phenomena can be recorded using a variety of customized sensors (e.g. tri‐axial accelerometers, temperature sensors and pressure sensors). This study focuses on a transport phase that has not been studied in depth to date. Transportation operations on tarmacs include many handling and transportation machines, which are characterized by typical constraints that are often more stringent than airlift phase constraints. For comparison, acceleration distributions were estimated and analysed for the tarmac phase and road phase. Severity indicators were calculated based on existing methods. The second part of this study addresses the study of shakes. The shake distributions at 90 and 95% were another indicator of the shakes' severity and probability of occurrence. These elements allow us to characterize the impact of the tarmac area during air transport.     

A non‐local continuum damage approach to model dynamic crack branching

Dynamic crack‐branching instabilities in a brittle material are studied numerically by using a non‐local damage model. PMMA is taken as our model brittle material. The simulated crack patterns, crack velocities, and dissipated energies compare favorably with experimental data gathered from the literature, as long as the critical strain for damage initiation as well as the parameters for a rate‐dependent damage law are carefully selected. Nonetheless, the transition from a straight crack propagation to the emergence of crack branches is very sensitive to the damage initiation threshold. The transition regime is thus a particularly interesting challenge for numerical approaches. We advocate using the present numerical study as a benchmark to test the robustness of alternative non‐local numerical approaches. Copyright © 2014 John Wiley & Sons, Ltd.     

Molecular Heterojunctions of Oligo(phenylene ethynylene)s with Linear to Cruciform Framework

Electrical transport properties of molecular junctions are fundamentally affected by the energy alignment between molecular frontier orbitals (highest occupied molecular orbital (HOMO) or lowest unoccupied molecular orbital (LUMO)) and Fermi level (or work function) of electrode metals. Dithiafulvene (DTF) is used as substituent group to the oligo(phenylene ethynylene) (OPE) molecular wires and different molecular structures based on OPE3 backbone (with linear to cruciform framework) are achieved, with viable molecular orbitals and HOMO–LUMO energy gaps. OPE3, OPE3–DTF, and OPE3–tetrathiafulvalene (TTF) can form good self‐assembled monolayers (SAMs) on Au substrates. Molecular heterojunctions based on these SAMs are investigated using conducting probe–atomic force microscopy with different tips (Ag, Au, and Pt) and Fermi levels. The calibrated conductance values follow the sequence OPE3–TTF > OPE3–DTF > OPE3 irrespective of the tip metal. Rectification properties (or diode behavior) are observed in case of the Ag tip for which the work function is furthest from the HOMO levels of the OPE3s. Quantum chemical calculations of the transmission qualitatively agree with the experimental data and reproduce the substituent effect of DTF. Zero‐bias conductance, and symmetric or asymmetric couplings to the electrodes are investigated. The results indicate that improved fidelity of molecular transport measurements may be achieved by systematic studies of homologues series of molecular wires applying several different metal electrodes.     

Characterization of extensional rheological filament stretching with a dual‐mode Giesekus model

A new, simple, formulation that describes capillary thinning as predicted by a two‐mode Giesekus model is derived, and its application in analyzing data from extensional rheometry (capillary thinning) experiments is discussed. An algorithm is presented that can be used to fit the expressions obtained from the Giesekus model to extensional rheometry data. Examples of data fitting are given for an idealized data set, for measurements obtained for aqueous solutions of 6 wt % 900,000 molecular weight polyethylene oxide, and for biological fluids obtained from pitchers of Nepenthes Rafflesiana. Good fits to the data were obtained, with coefficients of determination in excess of 0.98. For each data set, it was possible to calculate values of extensional viscosity and relaxation time for each of the two modes, allowing quantitative comparison of different fluids or of the same fluid as it ages. © 2016 American Institute of Chemical Engineers AIChE J, 62: 2188–2199, 2016     

High Spatial Resolution Imaging of Endogenous Hydrogen Peroxide in Living Cells by Solid‐State Fluorescence

Herein, we describe selective imaging of hydrogen peroxide using a precipitating dye conjugated to a boronic acid‐based immolative linker. We achieved visualization of endogenous hydrogen peroxide in phagosomes by solid‐state two‐photon fluorescence imaging in living cells with exceptionally high spatial resolution.     

Acid Value,Polar Compounds and Polymers as Determinants of the Efficient Conversion of Waste Frying Oils to Biodiesel

The cost of starting materials for the production of biodiesel is typically 75 % of the final retail price. Oils previously used for frying, waste frying oils (WFO), are a very suitable resource. Repetitive use of oil for frying foods involves high temperature, moisture and aeration for extended periods. The most important deterioration processes triggered by these conditions are hydrolysis and oxidation. In this study, 24 WFO samples of different origins were analyzed and classified as potential starting materials for biodiesel production using three quality parameters representing the main factors that affect the conversion of WFO. These parameters were: acid value, content of polar compounds and content of polymers, which varied in the ranges from 0.2 to 7.6, 14.9 to 43.2 and 0.9 to 15.2 %, respectively. Ester content obtained using conventional transesterification (TE) for WFO conversion decreased with increased levels of WFO deterioration determined by any of the three parameters noted above. TE products obtained had ester content between 81.4 and 95.7 %. Total ester content of a WFO sample with relatively low %AV could be increased to 96.5 % using a two-stage base catalysis TE. Finally, conversion of WFO samples resulted in ester contents of 89.0 and 91.3 %, respectively, when transesterified by conventional TE. After blending up to 10 % with refined oil, the ester content achieved was near 96.5 %. Thus, the blending represents an alternative for obtaining a product with suitable ester content.     

The impact of alkali elements on the degradation of CIGS solar cells

Unencapsulated CIGS solar cells with high and low contents of sodium (Na) and potassium (K) were simultaneously exposed to damp heat and illumination. The solar cells with a high alkali (Na, K) content exhibited higher initial conversion efficiencies, but degraded severely within 100 h, while the alkali poor samples kept relatively stable performance under damp heat and illumination. The degradation of the samples with a high alkali content resulted in the formation of sodium rich spots on the top ZnO:Al surface of the samples. This is likely caused by light‐induced Na⁺ migration via the grain boundaries in the absorber to the depletion region, where the Na⁺ accumulated. This allowed subsequent Na⁺ transport through the depletion region due to the lowering of the internal electric field caused both by the Na⁺ accumulation and illumination. The migration resulted in the formation of shunt paths, which reduced the shunt resistance and open circuit voltage. Furthermore, ingression of water into the ZnO:Al is expected to be responsible for a slow but steady increase in series resistance for both high and low alkali solar cells. Additionally, sodium migration led to a severe increase of the series resistance in case of alkali rich samples. Copyright © 2015 John Wiley & Sons, Ltd.