Modeling the effect of a superabsorbent polymer material as desiccant in maize drying using CFD

Maize is an important foodstuff in many countries, and one of most susceptible crops to mold and aflatoxin contamination, which results in considerable postharvest losses and is a burden to consumers’ health, especially in developing countries. The timely drying of harvested maize is essential to halt mold development, ensuring safe storage. The effect of the incorporation of a superabsorbent polymer (SAP) as desiccant in a maize dryer was studied using computational fluid dynamics simulations which accounted for heat and mass transfer between maize, SAP and air. The adsorption capacity and adsorption rate of a commercial SAP material were experimentally determined at different temperature and relative humidity levels, which served as basis for the adsorption model required in the simulations. A maize bulk with SAP packages distributed in it was modeled. Results showed that the SAP material increases the drying rate substantially, particularly in the upper bulk zone where the air reaching it is dehumidified the most. The maize closer to the upper bulk surface starts drying from the beginning of the process instead of lagging for hours or days before the drying front reaches it. An inconvenience of the SAP material is the tendency of granules to swell and stick together as moisture reaches a threshold, which may reduce its performance. Thus, provided this issue is resolved or minimized, SAP materials could successfully assist the rapid drying of maize and other crops. They may also be used during storage to avoid rewetting of the crops during periods of high relative humidity.     

Improvement of Aglycone π-Stacking Yields Nanomolar to Sub-nanomolar FimH Antagonists

Antimicrobial resistance has become a serious concern for the treatment of urinary tract infections. In this context, an anti-adhesive approach targeting FimH, a bacterial lectin enabling the attachment of E. coli to host cells, has attracted considerable interest. FimH can adopt a low/medium-affinity state in the absence and a high-affinity state in the presence of shear forces. Until recently, mostly the high-affinity state has been investigated, despite the fact that a therapeutic antagonist should bind predominantly to the low-affinity state. In this communication, we demonstrate that fluorination of biphenyl α-d -mannosides leads to compounds with perfect π–π stacking interactions with the tyrosine gate of FimH, yielding low nanomolar to sub-nanomolar K_D values for the low- and high-affinity states, respectively. The face-to-face alignment of the perfluorinated biphenyl group of FimH ligands and Tyr48 was confirmed by crystal structures as well as ¹H,¹⁵N-HSQC NMR analysis. Finally, fluorination improves pharmacokinetic parameters predictive for oral availability.     

A particularly strong organic acceptor for tuning the hole-injection barriers in modern organic devices

A better understanding of metal-organic interfaces combined with means to control their properties is crucial for the further improvement of organic (opto)electronic devices. In this context, the use of organic acceptors is an efficient tool to modify metal work functions and hole-injection barriers, which has the potential to considerably improve the performance of organic devices. Here, we use density functional theory based calculations to discuss a particularly potent acceptor suitable for that purpose, 3,5-difluoro-2,5,7,7,8,8-hexacyanoquinodimethane (F2HCNQ), which clearly outperforms the frequently applied and in the meantime prototypical system 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ). Comparative calculations for a single monolayer of the two molecules adsorbed on an Ag(1 1 1) surface reveal that (i) the work-function increase induced by F2HCNQ is more than 20% higher than for F4TCNQ and that (ii) at the same time the adsorption energy basically is unaffected, while (iii) the electronic structure is slightly modified. In the end of the day, F2HCNQ is a highly promising candidate for applications in organic devices.     

A comparative study of high resolution cone beam X-ray tomography and synchrotron tomography applied to Fe- and Al-alloys

X-ray computed tomography (XCT) has become a very important method for non-destructive 3D-characterization and evaluation of materials. Due to measurement speed and quality, XCT systems with cone beam geometry and matrix detectors have gained general acceptance. Continuous improvements in the quality and performance of X-ray tubes and XCT devices have led to cone beam CT systems that can now achieve spatial resolutions down to 1 μm and even below. However, the polychromatic nature of the source, limited photon flux and cone beam artefacts mean that there are limits to the quality of the CT-data achievable; these limits are particularly pronounced with materials of higher density like metals. Synchrotron radiation offers significant advantages by its monochromatic and parallel beam of high brilliance. These advantages usually cause fewer artefacts, improved contrast and resolution.Tomography data of a steel sample and of two multi-phase Al-samples (AlSi12Ni1, AlMg5Si7) are recorded by advanced cone beam XCT-systems with a μ-focus (μXCT) and a sub-μm (nano-focus, sub-μXCT) X-ray source with voxel dimensions between 0.4 and 3.5 μm and are compared with synchrotron computed tomography (sXCT) with 0.3 μm/voxel. CT data features like beam hardening and ring artefacts, detection of details, sharpness, contrast, signal-to-noise ratio and the grey value histogram are systematically compared. In all cases μXCT displayed the lowest performance. Sub-μXCT gives excellent results in the detection of details, spatial and contrast resolution, which are comparable to synchrotron-XCT recordings. The signal-to-noise ratio is usually significantly lower for sub-μXCT compared with the two other methods. With regard to measurement costs “for industrial users”, scanning volume, accessibility and user-friendliness sub-μXCT has significant advantages in comparison to synchrotron-XCT.     

Influence of Stress and Chemical Homogeneity on Dielectric Properties of BaTi0.9Zr0.1O3

The influence of mechanical stress and chemical homogeneity on the permittivity of BaTi_0.9Zr_0.1O₃ ceramics prepared from mixed-oxide and hydrothermal powders was studied. To reduce stress, liquid-phase sintering was applied in conjunction with a low heating rate to stimulate the formation of large grains. The influence of chemical homogeneity was studied by variations in sintering temperatures and times. For both types of ceramics, the dielectric constant at the Curie temperature was influenced by both factors, but to a different extent. In the mixed oxide ceramic, chemical homogeneity played a more prominent role, while internal stress appeared to exert a larger influence in the hydrothermal ceramics. The dielectric constant at the Curie temperature could be increased by 5%–10% by an annealing treatment at 200°C, followed by slow cooling.     

R-Curve Behavior and Crack-Closure Stresses in Barium Titanate and (Mg,Y)-PSZ Ceramics

R -curves, process zones, and shielding stresses of barium titanate (BaTiO₃) and partially stabilized zirconia (PSZ) have been studied using compact-tension (CT) specimens. BaTiO₃ and PSZ exhibited pronounced R -curves that rose over similar crack lengths and showed steady-state toughnesses of 0.7 and 6.4 MPa·m^1/2, respectively. Both steady-state toughnesses were ∼80% larger than the initial fracture toughnesses. Ferroelastic domain switching was the main toughening mechanism in BaTiO₃, whereas, in PSZ, transformation toughening was the main toughening mechanism. The crack process zone and crack-opening-displacement (COD) profile of each material was studied in detail using atomic force microscopy. Crack-closure-stress distributions were extracted from the COD profiles, using weight-function methods. The resulting stress profiles indicated that compressive residual stresses of 40 MPa in BaTiO₃ and 400 MPa in PSZ acted in a limited region behind the crack tip. In the PSZ, crack bridging seemed to be a competing mechanism to transformation toughening.     

XPS analysis of wet chemical etching of GaAs(110) by Br2–H2O: comparison of emersion and model experiments

We have applied photoelectron spectroscopy to investigate the surface composition after different surface treatments involving Br₂–H₂O mixtures in order to study wet chemical etching. Emersion experiments from Br₂–H₂O solution are compared with model experiments, in which Br₂–H₂O adsorbate and coadsorbate mixtures react with clean GaAs(110) surfaces. Our results indicate that Ga- and As-bromides formed initially are hydrolyzed to form the respective oxides. Without addition of Br₂, only slight oxidation of the surface takes place. There is an enrichment of Ga due to loss of As both in adsorption as well as in emersion experiments. Since in emersion experiments only a final situation is analyzed, the relative influence of surface reactivity and subsequent solvation effects cannot be distinguished easily, while model experiments give clear information on reaction products formed intermediately. However, model experiments differ in environment and temperature from the real solid–liquid interface. The presented results demonstrate that a combination of emersion and model experiments provide valuable insight into the mechanism of wet chemical etching on a microscopic level.     

Improving Thermal Shock Test Reliability

The failure rate required of surface mount multilayer ceramic capacitors is so low that testing at use conditions will not detect important shifts in reliability performance. Multilayer ceramic capacitors manufactured from various dielectrics were tested at multiple temperatures to develop a sensitive test and to understand failure mechanisms occurring during wave solder. Test temperatures of the solder wave ranged from 240° to 450°C. Effects of preheat, flux type, and machine differences, as well as various termination and plating parameters, were also evaluated. Results from these production experiments were used to develop test conditions to screen commercial parts to 1 or 2 orders of magnitude lower failure rates and to study production processes and materials to further improve the reliability of ceramic chip capacitors. This paper documents the steps in developing an accelerated thermal shock test.