Stress Distributions Around Rigid Nanoparticles

A closed form solution for the stress fields around a rigid nanoparticle under uniaxial tensile load is provided. The work explicitly accounts for the presence, around the nanoparticle, of an interphase of thickness comparable to the particle size and different elastic properties from those of the matrix. The solution allows one to determine, in closed form, the stress concentration around nanoparticles relevant for fracture and strength assessments of polymer nanocomposites.     

Influence of limestone filler and viscosity-modifying admixture on the porous structure of self-compacting concrete

The objective of this experimental work is to study porosity in self-compacting concrete (SCC) made without adding limestone filler, comparing the results with other SCC and with normally-vibrated concrete (NVC). Several types of concrete were made, keeping the w/c ratio constant. The results show that the air content in SCC depends on the flowability and viscosity of the material, putting a forward an expression to estimate the air content in accordance with these two parameters. SCC shows a finer and more tortuous porous structure than NVC, leading to lower permeability to water under pressure. Nevertheless, in the absence of pressure, when water penetrates by capillary action, the results obtained from the different types of concrete were very similar, with differences below 3.5%. This is due to the fact that the content of pores over 0.5 μm is practically the same in SCC and NVC, but for smaller pore sizes, which are therefore only accessed when water under pressure is applied, the differences in porosity between the different samples is more pronounced. On the other hand, it was observed that the use of more fluid mixtures permitted more impermeable concrete to be obtained. The use of viscosity-modifying admixture on SCC as a replacement for limestone filler does not affect the total volume of pores, but generates a slightly more coarse porous microstructure, thereby leading to concretes in which water penetration depth under pressure is a little higher (around 4 mm).     

Perovskite ceramic oxide as an efficient electrocatalyst for nitrogen fixation

The electrochemical conversion of N₂ to NH₃ is an interesting research topic as it provided an alternative and energy-saving method compared with the traditional way of NH₃ production. Although different materials have been proposed for N₂ reduction, the use of defects in oxides was only reported recently and the relevant working mechanism was not fully revealed. In this study, Sr was used as the dopant for LaFeO₃ to create oxygen vacancies, forming the Sr-doped LFO (La_0.5Sr_0.5FeO_3-δ) perovskite oxide. The La_0.5Sr_0.5FeO_3-δ ceramic oxide used as a catalyst achieves an NH₃ yield of 11.51 μgh^?1 mg^?1 and the desirable faradic efficiency (F.E.) of 0.54% at ?0.6 V vs reversible hydrogen electrode (RHE), which surpassed that of LaFeO₃ nanoparticles. The ¹⁵N isotope labeling method was employed to prove the La_0.5Sr_0.5FeO_3-δ catalyst had the function of converting N₂ into NH₃ under the electrolysis condition. The first principle calculations were used to investigate the mechanism at the atomistic level, revealing that the free energy barriers changed significantly with the introduction of oxygen vacancies that accelerated the overall nitrogen reduction reaction (NRR) procedure.     

An updated version of BoltzWann: A code for the evaluation of thermoelectric and electronic transport properties with a maximally-localized Wannier functions basis

BoltzWann is a code to evaluate thermoelectric and electronic transport properties of extended systems with a maximally-localized Wannier function basis set. The semiclassical Boltzmann transport equations for the homogeneous infinite system are solved in the constant relaxation-time approximation and band energies and band derivatives are obtained via Wannier interpolations. Thanks to the exponential localization of the Wannier functions obtained, very high accuracy in the Brillouin zone integrals can be achieved with very moderate computational costs. Moreover, the analytical expression for the band derivatives in the Wannier basis resolves any issues that may occur when evaluating derivatives near band crossings. We present here an updated version of the BoltzWann code, which is now fully integrated within Wannier90 version 2.0, with minor bug fixes and the possibility to study also two-dimensional systems.     

Shape-Resonant Superconductivity in Nanofilms: from Weak to Strong Coupling

Ultrathin superconductors of different materials are becoming a powerful platform to find mechanisms for enhancement of superconductivity, exploiting shape resonances in different superconducting properties. Here, we evaluate the superconducting gap and its spatial profile, the multiple gap components, and the chemical potential, of generic superconducting nanofilms, considering the pairing attraction and its energy scale as tunable parameters, from weak to strong coupling, at fixed electron density. Superconducting properties are evaluated at mean field level as a function of the thickness of the nanofilm, in order to characterize the shape resonances in the superconducting gap. We find that the most pronounced shape resonances are generated for weakly coupled superconductors, while approaching the strong coupling regime the shape resonances are rounded by a mixing of the subbands due to the large energy gaps extending over large energy scales. Finally, we find that the spatial profile, transverse to the nanofilm, of the superconducting gap acquires a flat behavior in the shape resonance region, indicating that a robust and uniform multigap superconducting state can arise at resonance.     

Improved Extraction and Sample Cleanup of Tri-glycoalkaloids α-Solanine and α-Chaconine in Non-denatured Potato Protein Isolates

Glycoalkaloids in potato-derived products result in bitter taste and potentially toxic effects at high intakes. Generally, extraction of glycoalkaloids prior to HPLC analysis is carried out by dilute acetic acid. For most potato-derived extracts including heat-coagulated potato proteins, this extraction method is sufficient to achieve satisfying tri-glycoalkaloid (TGA) recoveries. Soluble potato proteins obtained by non-denaturing processes show different requirements for glycoalkaloid extraction. TGA extraction was optimized for two commercially available native potato protein isolates and compared to heat-coagulated potato protein. The highest TGA levels were determined in the extract when extraction was carried out at 40 °C by at least 5 % acetic or propionic acid supplemented with 20 mM Na-1-heptanesulfonate (HSA). Addition of HSA results in substantially improved TGA extraction and induces precipitation of soluble protein which enhanced sample cleanup. On the contrary, extraction of TGA from coagulated potato protein in the presence of HSA showed a reduced TGA extraction efficiency. This improved TGA extraction procedure for soluble non-denatured potato protein isolates results in reliable quantification of bitter tasting and toxic glycoalkaloid levels. This contributes to a non-bitter and safe use of the nutritional and functional benefits of this plant protein in food applications.     

Molds and Resists Studies for Nanoimprint Lithography of Electrodes in Low-Voltage Polymer Thin-Film Transistors

A low-cost patterning of electrodes was investigated looking forward to replacing conventional photolithography for the processing of low-operating voltage polymeric thin-film transistors. Hard silicon, etched by sulfur hexafluoride and oxygen gas mixture, and flexible polydimethylsiloxane imprinting molds were studied through atomic force microscopy (AFM) and field emission gun scanning electron microscopy. The higher the concentration of oxygen in reactive ion etching, the lower the etch rate, sidewall angle, and surface roughness. A concentration around 30 % at 100 mTorr, 65 W and 70 sccm was demonstrated as adequate for submicrometric channels, presenting a reduced etch rate of 176 nm/min. Imprinting with positive photoresist AZ1518 was compared to negative SU-8 2002 by optical microscopy and AFM. Conformal results were obtained only with the last resist by hot embossing at 120 °C and 1 kgf/cm² for 2 min, followed by a 10 min post-baking at 100 °C. The patterning procedure was applied to define gold source and drain electrodes on oxide-covered substrates to produce bottom-gate bottom-contact transistors. Poly(3-hexylthiophene) (P3HT) devices were processed on high-κ titanium oxynitride (TiO _x N _y ) deposited by radiofrequency magnetron sputtering over indium tin oxide-covered glass to achieve low-voltage operation. Hole mobility on micrometric imprinted channels may approach amorphous silicon (～0.01 cm²/V s) and, since these devices operated at less than 5 V, they are not only suitable for electronic applications but also as sensors in aqueous media.