Notes

Climate-smart agriculture practices influence pot denseness and diversity in cereal-based agri-food programs involving western Indo-Gangetic deserts.
The segregation tendencies, defect energetics and electrical behavior of transition-metal (Mn and Co) dopants in wide band gap semiconductor (GaN and ZnO) nanowires are investigated by performing density-functional supercell calculations with the Hubbard U correction. Defect calculations and ab initio molecular dynamics simulations are carried out for a comparative exploration of various doping configurations where the dopant resides on interior, subsurface or surface sites. Mn and Co dopants in GaN and ZnO nanowires, respectively, are found to have different segregation tendencies whereas a uniform distribution of Co dopants throughout ZnO nanowires takes place, indicating no segregation behavior, GaN nanowires can accommodate the majority of Mn dopants in the interior or surface sites, depending on the position of the Fermi level, which indicates not only segregation, but also that the direction of segregation can be reversed by shifting the Fermi level. Due to the latter, the Mn dopants can homogeneously be incorporated into the GaN nanowires only if the Fermi level remains in a certain range. A theoretically justified generalization of the segregation energy is imperative for obtaining these results, which are substantiated by comparison to experimental characterizations. Our findings demonstrate that the segregation tendency of an impurity in a semiconductor nanowire can be tuned by adjusting the position of the Fermi level (as in the case of Mn in GaN nanowires), which is, however, not always possible (as in the case of Co in ZnO nanowires). The analysis of the defect transition energies reveals that substitutional Mn and Co defects in GaN and ZnO nanowires form deep acceptor and deep donor levels, regardless of the doping site. This means that some other means such as codoping, stoichiometry control or gating must be used, if and as required, to shift the Fermi level of Mn-doped GaN or Co-doped ZnO nanowires in order to alter the type of electrical conduction and/or the segregation direction.In this paper, we have analyzed structural, thermal, and dynamical properties of four azole antifungals itraconazole (ITZ), posaconazole (POS), terconazole (TER) and ketoconazole (KET), differing mainly in the length of the rod-like backbone and slightly in side groups. Our investigations clearly demonstrated that the changes in the chemical structure result in a different ability to form the medium-range order (MRO) and variation in thermal and dynamical properties of these pharmaceuticals. Direct comparison of the diffractograms collected for glassy and crystalline materials indicated that the MRO observed in the former phases is related to maintaining the local molecular arrangement of the crystal structure. CAY10683 ic50 Moreover, it was shown that once the MRO-related diffraction peaks appear, additional mobility (δ- or α' relaxation), slower than the structural (α)-process, is also detected in dielectric spectra. This new mode is connected to the motions within supramolecular nanoaggregates. Detailed analysis of dielectric and calorimetric data also revealed that the variation in the internal structure and MRO of the examined pharmaceuticals have an impact on the glass transition temperature (Tg) shape of the α-process, isobaric fragility, molecular dynamics in the glassy state and number of dynamically correlated molecules. These findings could be helpful in an understanding the influence of different types of intermolecular MRO on the properties of substances having a similar chemical backbone.Due to its excellent chemical/thermal stability and mechanical robustness, hexagonal boron nitride (hBN) is a promising solid matrix material for ionogels. While bulk hBN ionogels have been employed in macroscopic applications such as lithium-ion batteries, hBN ionogel inks that are compatible with high-resolution printing have not yet been realized. Here, we describe aerosol jet-printable ionogels using exfoliated hBN nanoplatelets as the solid matrix. The hBN nanoplatelets are produced from bulk hBN powders by liquid-phase exfoliation, allowing printable hBN ionogel inks to be formulated following the addition of an imidazolium ionic liquid and ethyl lactate. The resulting inks are reliably printed with variable patterns and controllable thicknesses by aerosol jet printing, resulting in hBN ionogels that possess high room-temperature ionic conductivities and storage moduli of >3 mS cm-1 and >1 MPa, respectively. By integrating the hBN ionogel with printed semiconductors and electrical contacts, fully-printed thin-film transistors with operating voltages below 1 V are demonstrated on polyimide films. These devices exhibit desirable electrical performance and robust mechanical tolerance against repeated bending cycles, thus confirming the suitability of hBN ionogels for printed and flexible electronics.A facile method was used to prepare graphene from discarded polyethylene plastic bags in our work. In order to make high-quality graphene, PE plastic bags were ultrasonically cleaned, ball milled and microwave sintered successively. The height of the 2D band was 1.3 times that of the G band, which reveals that the layer number of as-prepared graphene was 1-2. The atomic ratio of C and O for graphene was more than 54, which indicates that it mainly consists of carbon. The size of graphene was within 4-10 μm. link2 Bi-layer sheets were inevitably observed through high resolution imaging of graphene edges. The BET SSA and the electrical conductivity of graphene were 1521.3 m2 g-1 and 4618 S m-1, respectively. This work provides a new approach to large-scale and high-quality synthesis of graphene from waste polluting materials.The pandemic of COVID-19 has posed an urgent need to learn the dynamics of the virus and the mechanism of its contagion of host cells. By means of molecular dynamics simulations, this work addressed the behavior of 2019-nCoV in two aspects the binding affinity of its receptor binding domain (RBD) with ACE2, and its potential conformation preferences in its unbound state. The results showed that the RBD of 2019-nCov bound much stronger with ACE2 than that of SARS-CoV due to a better organized hydrogen bond network between the former pair with most of the residues at the contact interface sharing the responsibility to hold the pair tightly. This is in contrast to the case of SARS-CoV, which strongly relied on the residues at the ends of the cleft. In its unbound state, the RBD of 2019-nCoV was found to fold part of its receptor binding motif (RBM) into a helical conformation and flip into a concave to minimize its contact with the external environment. This has the biological implication that the virus may achieve higher translational motion in the condensed phase and have a higher chance of survival by avoiding capture by the immune system before reaching its target receptor.The new zeolite NUD-3 possesses a three-dimensional system of large pore channels that is topologically identical to those of ITQ-21 and PKU-14. However, the three zeolites have distinctly different frameworks a particular single 4-membered ring inside the denser portion of the zeolite is missing in PKU-14, disordered in ITQ-21 and fully ordered in NUD-3. We document these differences and use molecular simulations to unravel the mechanism by which a particular structure directing agent dication, 1,1'-(1,2-phenylenebis(methylene))bis(3-methylimidazolium), is able to orient this inner ring.In the realm of two-dimensional material frameworks, single-element graphene-like lattices, known as Xenes, pose several issues concerning their environmental stability, with implications for their use in technology transfer to a device layout. In this Discussion, we scrutinize the chemical reactivity of epitaxial silicene, taken as a case in point, in oxygen-rich environments. The oxidation of silicene is detailed by means of a photoemission spectroscopy study upon carefully dosing molecular oxygen under vacuum and subsequent exposure to ambient conditions, showing different chemical reactivity. We therefore propose a sequential Al2O3 encapsulation of silicene as a solution to face degradation, proving its effectiveness by virtue of the interaction between silicene and a silver substrate. Based on this method, we generalize our encapsulation scheme to a large number of metal-supported Xenes by taking into account the case of epitaxial phosphorene-on-gold.2-Dimensional (2D) metal oxides have many potential industrial applications including heterogeneous catalysis, water splitting, renewable energy conversion, supercapacitor applications, biomaterials, gas separation and gas storage. Herein we report a simple and scalable method for the preparation of 2D TiO2 nanostructures by reaction of titanium isopropoxide with acetic acid at 333 K in isopropanol, followed by calcination at 673 K to remove the organic ligands. Both the products and reaction intermediates have been studied using electron microscopy, X-ray diffraction, N2 physisorption, nuclear magnetic resonance, thermogravimetric analysis, and X-ray photoelectron, Raman, and infrared spectroscopy. The anisotropic condensation of the planar Ti6O4(OiPr)8(OAc)8 complex is believed to be responsible for the formation of the 2D structure, where OiPr and OAc represent isopropoxide and acetate ligands, respectively. This research demonstrates that the metal complexes are promising building blocks for desired architectures, and the self-assembly of an acetate bidentate ligand is a versatile tool for manipulating the shape of final products.Graphene quantum dots (GQDs) have been suggested to have a wide range of applications due to their unique electronic and optical properties. Moreover, heteroatom doping has become a viable way to fine-tune the properties of GQDs. However, the working principle of the doping strategy is still not conclusive. link3 In this study, the effects of size, configuration of the nitrogen dopant, and N/C ratio on the electronic and optical properties of GQDs have been carefully examined. First, the variation of the adsorption wavelength of pristine GQDs was evaluated for which a linear relation is established against different diameters. Moreover, it is found that both the configuration and content of nitrogen dopants have a significant impact on the adsorption wavelength and band gap of GQDs. In particular, different nitrogen species could have exactly opposite effects on the adsorption behavior. The origin of the nitrogen doping effect is calibrated from orbital localization, charge analysis, natural transition orbitals, and atomic contribution towards excitation. It is noted that nitrogen doping can simultaneously reduce both light adsorption energy and emission energy compared with the pristine one. This study provides an insightful explanation for the electronic and optical properties of GQDs and consolidates the theory base of the doping strategy.Bismuthene has opened up a new avenue in the field of nanotechnology because of its spectacular electronic and thermoelectric features. The strong spin-orbit-coupling enables its operation as the largest nontrivial bandgap topological insulator and quantum spin hall material at room temperature, which is unlikely for any other 2D material. It is also known to be the most promising thermoelectric material due to its remarkable thermoelectric properties, including a substantially high power factor. However, an in-depth understanding of the mechanical and thermal transport properties of bismuthene is crucial for its practical implementation and efficient operation. Employing the Stillinger-Weber potential, we utilized molecular dynamics simulations to inspect the mechanical strength and thermal conductivity of the monolayer β-bismuthene for the first time. We analyzed the effect of temperature on the tensile mechanical properties along the armchair and zigzag directions of bismuthene nanosheets and found that increasing temperature causes a significant deterioration in these properties.
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