Abstract: Lattice thermal conductivity (kappa(L)) is of great scientific interest for the development of efficient energy conversion technologies. Therefore, microscopic understanding of phonon transport is critically important for designing functional materials. In our previous study (Roshan et al., ACS Applied Energy Mater. 2021, 5, 882-896), anomalous kappa(L) trends were predicted for rocksalt alkaline-earth chalcogenides (AECs). In the present work, we extended it to alkali halides (AHs) and conducted a thorough investigation to explore the role of atomic mass contrast on lattice dynamics and phonon transport properties of 36 binary compounds (20 AHs + 16 AECs). The calculated spectral and cumulative kappa(L) reveal that low-lying optical phonon modes significantly boost kappa(L) alongside acoustic phonons in materials where the atomic mass ratio approaches unity and cophonocity nears zero. Phonon scattering rates are relatively low for materials with a mass ratio close to one, and the corresponding phonon lifetimes are higher, which enhances kappa(L). Phonon lifetimes play a critical role, outweighing phonon group velocities, in determining the anomalous trends in kappa(L) for both AHs and AECs. To further explore the role of atomic mass contrast in kappa(L), the effect of tensile lattice strain on phonon transport has also been investigated. Under tensile strain, both group velocities and phonon lifetimes decrease in the low frequency range, leading to a decrease in kappa(L). This work provides insights on how atomic mass contrast can tune the contribution of optical phonons to kappa(L) and its implications on scattering rates by either enhancing or suppressing kappa(L). These insights would aid in the selection of elements for designing new functional materials with and without atomic mass contrast to achieve relatively high and low kappa(L) values, respectively.

Abstract: A highly efficient photoenergy conversion is strongly dependent on the cumulative cascade efficiency of the photogenerated carriers. Spatial heterojunctions are critical to directed charge transfer and, thus, attractive but still a challenge. Here, a spatially ternary titanium-defected TiO2@carbon quantum dots@reduced graphene oxide (denoted as V-Ti@CQDs@rGO) in one system is shown to demonstrate a cascade effect of charges and significant performances regarding the photocurrent, the apparent quantum yield, and photocatalysis such as H-2 production from water splitting and CO2 reduction. A key aspect in the construction is the technologically irrational junction of Ti-vacancies and nanocarbons for the spatially inside-out heterojunction. The new “spatial heterojunctions” concept, characteristics, mechanism, and extension are proposed at an atomic- nanoscale to clarify the generation of rational heterojunctions as well as the cascade electron transfer.

Abstract: Electrenes, an atomically thin form of layered electrides, are very recent members of the 2D materials family. In this work, we employed first principle calculations to determine stable, exfoliatable, and application-promising 2D electrene materials among possible M2X compounds, where M is a group II-A metal and X is a nonmetal element (C, N, P, As, and Sb). The promise of stable electrene compounds for battery applications is assessed via their exfoliation energy, adsorption properties, and migration energy barriers toward relevant Li, Na, K, and Ca atoms. Our calculations revealed five new stable electrene candidates in addition to previously known Ca2N and Sr2N. Among these seven dynamically stable electrenes, Ba2As, Ba2P, Ba2Sb, Ca2N, Sr2N, and Sr2P are found to be very promising for either K or Na ion batteries due to their extremely low migration energy barriers (5-16 meV), which roughly demonstrates 105 times higher mobility than graphene and two to four times higher mobility than other promising 2D materials such as MXene (Mo2C).

Abstract: Utilization of flue gas for algae cultivation seems to be a promising route because flue gas from fossil-fuel combustion processes contains the high amounts of carbon (CO2) and nitrogen (NO) that are required for algae growth. NO is a poor nitrogen source for algae cultivation because of its low reactivity and solubility in water and its toxicity for algae at high concentrations. Here, we present a novel strategy to valorize NO from flue gas as feedstock for algae production by combining a photocatalytic gas pretreatment unit with a microalgal photobioreactor. The photocatalytic air pretreatment transforms NO gas into NO2 gas and thereby enhances the absorption of NO in the cultivation broth. The absorbed NOx will form NO2- and NO3- that can be used as a nitrogen source by algae. The effect of photocatalytic air pretreatment on the growth and biomass productivity of the algae Thalassiosira weissflogii in a semicontinuous system aerated with a model flue gas (1% CO2 and 50 ppm of NO) is investigated during a long-term experiment. The integrated system makes it possible to produce algae with NO from flue gas as the sole nitrogen source and reduces the NOx content in the exhaust gas by 84%.

Abstract: A novel label-free folding induced aptamer-based electrochemical biosensor for the detection of chloramphenicol (CAP) in the presence of its analogues has been developed. CAP is a broad-spectrum antibiotic which has lost its favor due to its serious adverse toxic effects on human health. Aptamers are artificial nucleic acid ligands (ssDNA or RNA) able to specifically recognize a target such as CAP. In this article, the aptamers are fixed onto a gold electrode surface by a self-assembly approach. In the presence of CAP, the unfolded ssDNA on the electrode surface changes to a hairpin structure bringing the target molecules close to the surface and trigger electron transfer. Detection limits were determined to be 1.6×10-9 mol L-1. In addition, thiamphenicol (TAP) and florfenicol (FF), antibiotics with a similar structure to CAP, did not influence the performance of the aptasensor, suggesting a good selectivity of the CAP-aptasensor. Simplicity and lower detection limit (because of the home-selected aptamers) make that the electrochemical aptasensor is suitable for practical use in the detection of CAP in milk samples.

Abstract: Scanning electron microscopy, focused ion beam (FIB), and transmission electron microscopy are combined to study the intergrowth of 90 degrees rotational components and of ramps in coffin-shaped ZSM-5 crystals. The 90 degrees rotational boundaries with local zig-zag features between different intergrowth components are observed in the main part of crystal. Also a new kind of displacement boundary is described. At the displacement boundary there is a shift of the unit cells along the boundary without a change in orientation. Based on lamellae prepared with FIB from different positions of the ramps and crystal, the orientation relationships between ramps and the main part of the crystal are studied and the three-dimensional morphology and growth mechanism of the ramp are illustrated.

Abstract: Thin films of the superconducting Nd1+xBa2−xCu3O7−δ (NBCO) and Y1(NdxBa2−x)Cu3O7−δ (YNBCO) compounds have been deposited by dc magnetron sputtering and diode high pressure oxygen sputtering. Different techniques, including scanning tunneling microscopy, atomic force microscopy, X-ray diffraction and transmission electron microscopy (TEM) have been used to study the film microstructures and the surface morphology. It is shown that the Nd/Ba exchange promotes a 2D heteroepitaxial growth in the case of the NBCO films deposited on (1 0 0) SrTiO3 substrates, with a suppression of the characteristic 3D spirals structures. On the contrary in YNBCO the Nd/Ba exchange does not provide a driving force for the suppression of screw-dislocations, since spirals or towers originated by screw and half loop dislocations are observed on the surface. TEM reveals that anti-phase boundaries are eliminated during the growth of NBCO films thanks to the Nd/Ba exchange while this mechanism is not operating in the case of YNBCO films.

Abstract: The one vortex entry in a superconducting disk is investigated within the non-linear Ginzburg-Landau theory near the first critical field. We find that in mesoscopic superconducting disks the magnetic flux enters with fractions of one flux quantum phi(0) = ch/2e. For disks with a very smooth surface it is possible to drive the Meissner state so far into the metastable region that at the vortex entry a net amount of flux is expelled from the superconductor. We show that the magnetic field for flux entry is very sensitive to indentations of the disk surface and only weakly to bulges. On the other hand the flux exit field is practically insensitive to such geometrical surface defects. Our results are in agreement with recent experimental findings. (C) 2001 Elsevier Science B.V. All rights reserved.

Abstract: In the present work Cs aberration corrected and monochromated scanning transmission electron microscopy electron energy loss spectroscopy (STEM-EELS) has been used to explore experimental setups that allow bandgaps of high refractive index materials to be determined. Semi-convergence and collection angles in the mu rad range were combined with off-axis or dark field EELS to avoid relativistic losses and guided light modes in the low loss range to contribute to the acquired EEL spectra. Off-axis EELS further supressed the zero loss peak and the tail of the zero loss peak. The bandgap of several GaAs-based materials were successfully determined by simple regression analyses of the background subtracted EEL spectra. The presented set-up does not require that the acceleration voltage is set to below the. Cerenkov limit and can be applied over the entire acceleration voltage range of modern TEMs and for a wide range of specimen thicknesses. (C) 2017 Elsevier B.V. All rights reserved.

Abstract: A model-based method is proposed to relatively quantify the chemical composition of atomic columns using high angle annular dark field (HAADF) scanning transmission electron microscopy (STEM) images. The method is based on a quantification of the total intensity of the scattered electrons for the individual atomic columns using statistical parameter estimation theory. In order to apply this theory, a model is required describing the image contrast of the HAADF STEM images. Therefore, a simple, effective incoherent model has been assumed which takes the probe intensity profile into account. The scattered intensities can then be estimated by fitting this model to an experimental HAADF STEM image. These estimates are used as a performance measure to distinguish between different atomic column types and to identify the nature of unknown columns with good accuracy and precision using statistical hypothesis testing. The reliability of the method is supported by means of simulated HAADF STEM images as well as a combination of experimental images and electron energy-loss spectra. It is experimentally shown that statistically meaningful information on the composition of individual columns can be obtained even if the difference in averaged atomic number Z is only 3. Using this method, quantitative mapping at atomic resolution using HAADF STEM images only has become possible without the need of simultaneously recorded electron energy loss spectra.

Abstract: The presence of persistent organic pollutants in Tanzanian environment is not well monitored despite the existing pollution potential from a number of sources. In this study, we investigated for the first time, the concentration profiles of different organohalogen compounds such as organochlorine pesticide residues (OCPs), polychlorinated biphenyls (PCBs) and polybrominated diphenyl ethers (PBDEs) in environmental samples (water and sediments) from the Pangani river basin (PRB). The PRB is one of the largest drainage basins in Tanzania, with its watershed exposed to multiple input sources of trace organic contaminants. Surface water and sediments were sampled from 12 representative stations of diverse characteristics and land-use practices, in three distinct seasons, and extracted by liquidliquid and Soxhlet extraction methods, respectively. Water samples were analyzed by GC-ECD for OCPs only, while sediment samples were analyzed for OCPs, PCBs and PBDEs by GC/MS. Seven compounds, dominated by HCH isomers (5104460 pg/L) and DDT analogs (1601460 pg/L),were detected in the water samples. These concentrations are far below the WHO guidelines for drinking water quality. A total of 42 compounds (8 OCPs, 28 PCB congeners and 6 PBDE congeners) were detected in the sediment samples. Their respective total concentration ranges were 24510,230; 35711,000 and 382175 pg/g dry weight. The spatial distribution patterns and Hierarchical Cluster Analysis reflected the impact of historical agricultural usage in sugarcane plantations (OCPs), and urbanization (PCBs and PBDEs). Risk assessment using sediment quality guidelines indicated no ecotoxicological risks. The results we have found provide preliminary data on levels of the organic contaminants in Pangani river basin as a new insight on the environmental quality of the area.

Abstract: As swipe samples from enrichment activities typically contain uranium particles with a detectable amount of fluorine, the question was raised whether the analysis of fluorine in particles could complement the information on the uranium isotope ratios. For this, uranium oxyfluoride particles were prepared from the controlled hydrolysis of uranium hexafluoride (UF6). The relative amount of fluorine was characterized by scanning electron microscopy combined with energy-dispersive X-ray spectrometry (SEM-EDX), as well as ion-microprobe secondary ion mass spectrometry (IM-SIMS). Of particular interest was the assessment of the reduction of the amount of fluorine over time, and after exposure to UV-light and high temperatures. Micro-Raman spectrometry (MRS) was applied to look for differences in molecular structure between these various sample types. Both SEM-EDX and IM-SIMS showed a general reduction of the fluorine-to-uranium ratio after 12 years of storage. The exposure to UV-light and high temperatures was found to have accelerated the loss of fluorine. A distinct peak at 865 cm− 1 Raman shift was detected for the majority of particles analyzed by MRS. For the particles that were heat-treated, the Raman spectra were similar to the spectrum of U3O8. Although often large variations were observed between particles from the same sample, the three particle measurement techniques (IM-SIMS, SEM-EDX and MRS) showed some consistent trends. They therefore appear promising in terms of the ability to place bounds on particle age, as well as shedding light on the complex processes involved in UO2F2 particle ageing.

Abstract: The chemical composition, as determined by electron probe X-ray microanalysis of a series of ca. 100 archaeological glass fragments, excavated at the Raversijde site (Belgium) is discussed. In the 15th-16th century, Raversijde was a flourishing fishermen town located on the shore of the North Sea, close to the city of Ostend. As a consequence of several battles that were fought in its vicinity, the site was abandoned in the 16th century and was not occupied since then. It is one of the rare archaeological sites in Europe that contains a significant amount of information on the daily life inside a small but affluent medieval community. A comparison of the chemical composition of fragments of vessels and window glass encountered in Raversijde to those found in urban centres in Belgium and to literature date on German and French archaeological finds shows that glass made with wood ash dominates. Usually, it concerns artifacts with a predominantly utilitarian use. A few objects made with sodic (i.e., Na-rich) glass were also encountered, likely to have been imported from Venice during the 15th century or in later periods from an urban centre such as Antwerp, where Facon-de-Venice glass manufacturing activities were established near the start of the 16th century. (C) 2004 Elsevier B.V. All rights reserved.