Abstract: Multiplex detection of emerging pollutants is essential to improve quality control of water treatment plants, which requires portable systems capable of real-time monitoring. In this paper we describe a flexible, dual electrochemical sensing device that detects nonylphenol and paroxetine in tap water samples. The platform contains two voltammetric sensors, with different working electrodes that were either pretreated or functionalized. Each working electrode was judiciously tailored to cover the concentration range of interest for nonylphenol and paroxetine, and square wave voltammetry was used for detection. An electrochemical pretreatment with sulfuric acid on the printed electrode enabled a selective detection of nonylphenol in 1.0-10 x 10(-6) mol L-1 range with a limit of detection of 8.0 x 10(-7) mol L-1. Paroxetine was detected in the same range with a limit of detection of 6.7 x 10(-7) mol L-1 using the printed electrode coated with a layer of carbon spherical shells. Simultaneous detection of the two analytes was achieved in tap water samples within 1 min, with no fouling and no interference effects. The long-term monitoring capability of the dual sensor was demonstrated in phosphate buffer for 45 days. This performance is statistically equivalent to that of high-performance liquid chromatography (HPLC) for water analysis. The dual-sensor platform is generic and may be extended to other water pollutants and clinical biomarkers in real-time monitoring of the environment and health conditions.

Abstract: Time evolution of precipitates related to age-hardening in Ti-2.3 wt pct Cu alloys was investigated by electron microscopy. In isothermal aging at 723 K, the hardness increases continuously owing to precipitation strengthening, whereas in two-step aging where the aging temperature is switched from 673 K to 873 K after 100 hours, the hardness is found to drastically drop after the aging temperature switches. In isothermal aging, metastable and stable precipitates are independently nucleated, whereas characteristic V-shaped clusters of precipitates are observed during the two-step aging. It is revealed by atomic-scale observations that the V-shaped clusters are composed of metastable and stable precipitates and each type of precipitate has a different orientation relationship with the alpha phase: (10 (3) over bar)//(0001)(alpha) and [0 (1) over bar0]//respectively. The drop in hardness during two-step aging can be explained by a synergistic effect of decreased precipitation strengthening and solid solution strengthening. (C) The Minerals, Metals & Materials Society and ASM International 2021

Abstract: Electronic, optical, and thermoelectric properties of the beta-antimonene (beta-Sb) monolayer under the external biaxial strain effects are fully investigated through the first-principles calculations. The studied two-dimensional (2D) system is dynamically and structurally stable as examined via phonon spectrum and cohesive energy. At equilibrium, the beta-Sb single layer exhibits an indirect band gap of 1.310 and 1.786 eV as predicted by the PBE and HSE06 functionals, respectively. Applying external strain may induce the indirect-direct gap transition and significant variation of the energy gap. The calculated optical spectra indicate the enhancement of the optical absorption in a wide energy range from infrared to ultraviolet as induced by the applied strain. In the visible and ultraviolet regime, the absorption coefficient can reach values as large as 82.700 (10(4)/cm) and 91.458 (10(4)/cm). Results suggest that the thermoelectric performance may be improved considerably by applying proper external strain with the figure of merit reaching a value of 0.665. Our work demonstrates that the external biaxial strains may be an effective method to make the beta-Sb monolayer prospective 2D material for optoelectronic and thermoelectric applications.

Abstract: We study the magnetic properties of platinum diselenide (PtSe2) intercalated with Ti, V, Cr, and Mn, using first-principle density functional theory (DFT) calculations and Monte Carlo (MC) simulations. First, we present the equilibrium position of intercalants in PtSe2 obtained from the DFT calculations. Next, we present the magnetic groundstates for each of the intercalants in PtSe2 along with their critical temperature. We show that Ti intercalants result in an in-plane AFM and out-of-plane FM groundstate, whereas Mn intercalant results in in-plane FM and out-of-plane AFM. V intercalants result in an FM groundstate both in the in-plane and the out-of-plane direction, whereas Cr results in an AFM groundstate both in the in-plane and the out-of-plane direction. We find a critical temperature of <0.01 K, 111 K, 133 K, and 68 K for Ti, V, Cr, and Mn intercalants at a 7.5% intercalation, respectively. In the presence of Pt vacancies, we obtain critical temperatures of 63 K, 32 K, 221 K, and 45 K for Ti, V, Cr, and Mn-intercalated PtSe2, respectively. We show that Pt vacancies can change the magnetic groundstate as well as the critical temperature of intercalated PtSe2, suggesting that the magnetic groundstate in intercalated PtSe2 can be controlled via defect engineering.

Abstract: The first covalently linked conjugate of metal phthalocyaninate and chlorin e(6) derivative has been obtained by transesterification of alpha-ketomethyl ester in methylpheophorbide a with zinc(II) 2-(2-hydroxymethylbenzyloxy)-9(10),16(17),23(24)-tri-tert-butylphthalocyaninate under mild conditions. The dyad exhibits a panchromatic nature revealing both the phthalocyanine and pheophorbide derived bands in the UV-Vis absorption spectrum. The H-1 NMR spectroscopy data combined with theoretical calculations indicate the presence of spatial intramolecular interactions between the phthalocyanine, pheophorbide and spacer fragments of the dyad allowing to forecast its enhanced nonlinear optical properties, as well as the characteristic energy transfer from the excited pheophorbide subunit to the phthalocyanine core. Indeed, when excited in the UV-Vis range, the conjugate shows red fluorescence with the spectral maximum at 686 nm, which is close to the one of the initial zinc phthalocyaninate. Furthermore, the dyad effectively generates singlet oxygen and, in the presence of polyvinylpyrrolidone (PVP) as biocompatible solubilizer, forms stable micellar saline solutions with the particles ranged in size between 40 and 100 nm. These nanoparticles represent promising third-generation photosensitizing systems for application in theranostics.

Abstract: This study investigates farmers' preferences and willingness to pay for cropland attributes in Bahir Dar, north-west Ethiopia. A choice experiment is used to elicit farmers' preferences between different land use attributes, including a monetary attribute. The study was conducted in the croplands that are threatened by land expro-priation for urban expansion. A survey was undertaken with 144 farmers in four rural kebeles surrounding the city (Addis Alem, Weramit, Wereb and Zenzelima). In the survey, respondents were provided with hypothetical land purchasing decisions, with three alternatives (i.e., two hypothetical parcels and an opt-out option). A choice experiment was undertaken to measure farmers' interest in different types of croplands, which varies with respect to irrigability, number of trees per ha, soil erosion resistance and water holding capacity of the cropland. Estimation of two mixed logit models was carried out. The estimation results show that, although the farmers did not show strong preferences for each attribute of the cropland, many farmers in the area showed interest in the proposed alternative croplands. Farmers show more interest for the land that is irrigable, gentle slope and with medium water holding capacity. The results also indicate that farmers assign highest marginal willingness to pay (MWTP) (79.01 ETB per square meter) for irrigated land, followed by medium water holding capacity with MWTP of 52.13 ETB per square meter. We believe that the results of this study would help land use policy and decision makers in the study area to consider the various attributes of cropland in land use planning, including land expropriation programs, which assures the sustainability of ecosystem services.

Abstract: Single-shot structured light profilometry (SLP) aims at reconstructing the 3D height map of an object from a single deformed fringe pattern and has long been the ultimate goal in fringe projection profilometry. Recently, deep learning was introduced into SLP setups to replace the task-specific algorithm of fringe demodulation with a dedicated neural network. Research on deep learning-based profilometry has made considerable progress in a short amount of time due to the rapid development of general neural network strategies and to the transferrable nature of deep learning techniques to a wide array of application fields. The selection of the employed loss function has received very little to no attention in the recently reported deep learning-based SLP setups. In this paper, we demonstrate the significant impact of loss function selection on height map prediction accuracy, we evaluate the performance of a range of commonly used loss functions and we propose a new mixed gradient loss function that yields a higher 3D surface reconstruction accuracy than any previously used loss functions.

Abstract: We report the synthesis of colloidal CsPbX3-Pb4S3Br2 (X = Cl, Br, I) nanocrystal heterostructures, providing an example of a sharp and atomically resolved epitaxial interface between a metal halide perovskite and a non-perovskite lattice. The CsPbBr3-Pb4S3Br2 nanocrystals are prepared by a two-step direct synthesis using preformed subnanometer CsPbBr3 clusters. Density functional theory calculations indicate the creation of a quasi-type II alignment at the heterointerface as well as the formation of localized trap states, promoting ultrafast separation of photogenerated excitons and carrier trapping, as confirmed by spectroscopic experiments. Postsynthesis reaction with either Cl- or I- ions delivers the corresponding CsPbCI3-Pb4S3Br2 and CsPbI3-Pb4S3Br2 heterostructures, thus enabling anion exchange only in the perovskite domain. An increased structural rigidity is conferred to the perovskite lattice when it is interfaced with the chalcohalide lattice. This is attested by the improved stability of the metastable gamma phase (or “black” phase) of CsPbI3 in the CsPbI3-Pb4S3Br2 heterostructure.

Abstract: The differentiation between missing linker defects
and missing cluster defects in MOFs is difficult, thereby limiting the
ability to correlate materials properties to a specific type of defects.
Herein, we present a novel and easy synthesis strategy for the
creation of solely “missing cluster defects” by preparing mixed-metal
(Zn, Zr)-UiO-66 followed by a gentle acid wash to remove the Zn
nodes. The resulting material has the reo UiO-66 structure, typical
for well-defined missing cluster defects. The missing clusters are
thoroughly characterized, including low-pressure Ar-sorption, iDPCSTEM
at a low dose (1.5 pA), and XANES/EXAFS analysis. We
show that the missing cluster UiO-66 has a negligible number of missing linkers. We show the performance of the missing cluster
UiO-66 in CO2 sorption and heterogeneous catalysis.

Abstract: As decentralized electricity generation is supporting grid development into the prosumer era, this paper investigates the economic viability of adding batteries to residential microgrids powered by photovoltaic units, under various electricity pricing schemes. Batteries bring the benefits of grid-stabilization and congestion relief, and they are also becoming cheaper. The problem identified is that the main grid effectively acts as a lossless storage system, especially under the net-metering scheme, whereas using a battery involves investment costs and energy losses. This mismatch is addressed by analysing residential microgrid projects under seven tariff designs, each in seven countries of the European Union, and compare the economic viability of photovoltaic systems with and without batteries. The findings show that the conditions most favourable to batteries are given by a capacity tariff scheme allowing price arbitrage. Based on these findings, the paper discusses possibilities for further support in order to bring the economic viability of microgrids with batteries on par with that of microgrids without batteries.

Abstract: Quintuple perovskites Sm2Ba3Fe5-xCoxO15-delta = 0.5, 1.0 and 1.5) have been prepared by glycerin-nitrate tech- nique in air. The phase purity was confirmed by XRD. Partial substitution of Co for Fe decreases the oxygen content and thus the mean oxidation state of 3d-metals. It also slightly decreases the thermal expansion coefficient of oxides. Positive value of the Seebeck coefficient confirmed p-type conductivity, though the thermopower decreases as the Co content increases. The temperature dependence of electrical conductivity reveals a maximum at 550-750 degrees C.

Abstract: Using relativistic density-functional calculations, we examine the magneto-crystalline anisotropy and exchange properties of transition-metal atoms adsorbed on 2D-GaAs. We show that single Mn and Mo atom (Co and Os) strongly bind on 2D-GaAs, and induce local out-of-plane (in-plane) magnetic anisotropy. When a pair of TM atoms is adsorbed on 2D-GaAs in a close range from each other, magnetisation properties change (become tunable) with respect to concentrations and ordering of the adatoms. In all cases, we reveal presence of strong Dzyaloshinskii–Moriya interaction. These results indicate novel pathways towards two-dimensional chiral magnetic materials by design, tailored for desired applications in magneto-electronics.

Abstract: We study the effect of structural inversion asymmetry, induced by the presence of substrates or by external electric fields, on charge transport in magnetic topological ultra-thin films. We consider general orientations of the magnetic impurities. Our results are based on the Boltzmann formalism along with a modified relaxation time scheme. We show that the structural inversion asymmetry enhances the charge transport anisotropy induced by the magnetic impurities and when only one conduction subband contributes to the charge transport a dissipationless charge current is accessible. We demonstrate how a substrate or gate voltage can control the effect of the magnetic impurities on the charge transport, and how this depends on the orientation of the magnetic impurities.

Abstract: The theoretical investigation on structural, vibrational, and electronic properties of zinc-blende (ZB) AgI were carried out employing first principles density functional theory calculations. Thermoelectric properties then were predicted through semi-classical Boltzmann transport equations within the constant relaxation time approximation. Equilibrium lattice parameter, bulk modulus, elastic constants, and vibrational properties were calculated by using generalized gradient approximation. Calculated properties are in good agreement with available experimental values. Electronic and thermoelectric properties were investigated both with and without considering spin-orbit coupling (SOC) effect which is found to have a strong influence on p-type Seebeck coefficient as well as the power factor of the ZB-AgI. By inclusion of SOC, a reduction of the band-gap and p-type Seebeck coefficients as well as the power factor was found which is the indication of that spin-orbit interaction cannot be ignored for p-type thermoelectric properties of the ZB-AgI. By using deformation potential theory for electronic relaxation time and experimentally predicted lattice thermal conductivity, we obtained aZTvalue 1.69 (0.89) at 400 K for n-type (p-type) carrier concentration of 1.5 x 10(18)(4.6 x10(19)) cm(-3)that makes ZB-AgI as a promising room temperature thermoelectric material.