Maurerlin4053

The obtained results are well correlated with the computed absorption spectra of the molecule. The results demonstrate that phenyl ring incorporated D-A groups amplify the NLO response to a larger extent. The significant first hyperpolarizability arises due to charge transfer from the donor to the acceptor moiety. As a whole, this theoretical work provides a direction to researchers that the right choice of substitution can considerably impact the nonlinear optical property of BN nanoclusters.Moiré superlattices in van der Waals heterostructures are gaining increasing attention because they offer new opportunities to tailor and explore unique electronic phenomena. Using a combination of lateral piezoresponse force microscopy (LPFM) and scanning Kelvin probe microscopy (SKPM), we directly correlate ABAB and ABCA stacked graphene with local surface potential. We find that the surface potential of the ABCA domains is ∼15 mV higher (smaller work function) than that of the ABAB domains. First-principles calculations show that the different work functions between ABCA and ABAB domains arise from the stacking-dependent electronic structure. Moreover, while the moiré superlattice visualized by LPFM can change with time, imaging the surface potential distribution via SKPM appears more stable, enabling the mapping of ABAB and ABCA domains without tip-sample contact-induced effects. Our results provide a new means to visualize and probe local domain stacking in moiré superlattices along with its impact on electronic properties.For the elucidation of the mechanism of calcium phosphate formation on commercially pure titanium (CP Ti) in the human body, rutile TiO2 single crystal plates with (001), (110), and (111) facets, namely, TiO2(001), TiO2(110), and TiO2(111), and polycrystalline plates (TiO2(poly)) were immersed in a simulated body fluid, Hanks' solution (Hanks), for 100-105 s, and the adsorption of calcium and phosphate ions was precisely characterized employing X-ray photoelectron spectroscopy (XPS). Previously published CP Ti data were used for comparison. Prior to immersion in Hanks, oxygen content was more than twice as high as that of titanium due to the existence of hydroxyl groups and water on the oxides. After immersion in Hanks, the composition and chemical state of the TiO2 substrates remained unchanged. Among the electrolytes contained in Hanks, only calcium and phosphate ions were adsorbed by and incorporated onto TiO2 surfaces. Adsorption of calcium ions onto rutile did not exhibit any systematic increase of calcium with immersion time except TiO2(poly). Adsorption of phosphate ions was initially constant, followed by an increase with the logarithm of immersion time. The adsorption rate of phosphate ions decreased in the following order TiO2(001), TiO2(poly), TiO2(111), CP Ti, and TiO2(110). The coordination number and band gap of each crystal facet of rutile is important for the adsorption and incorporation of phosphate ions. Regular calcium phosphate formation on CP Ti is possibly enabled by the surface oxide film, which consists chiefly of amorphous TiO2. However, calcium phosphate formation kinetics on CP Ti differed from those on the TiO2 crystalline phase. These findings may further the understanding of CP Ti hard tissue compatibility.Optimization of MgO adsorbents is predominantly focused on the regulation of appropriate adsorption sites for CO2 associated with Mg2+-O2- sites of low coordination. Here, for the first time, we conducted transient kinetic experiments to identify and characterize changes of the CO2 molecular path in MgO-based CO2 adsorbents upon the addition of molten salt modifiers. Among the optimized samples, addition of 10 mol % NaNO2 on the surface of MgO exhibited the highest CO2 uptake (15.7 mmol g-1) at 350 °C compared to less than 0.1 mmol g-1 for the unpromoted MgO. Kinetic modeling showed that the interaction of molten salt-promoted MgO with CO2 at 300 °C involves three different processes, namely, fast surface adsorption associated with surface-active basic sites, chemical reaction associated with MgCO3 formation, and a slow diffusion step being the rate-limiting step of the carbonation process. Furthermore, transient kinetic studies coupled with mass spectrometry under low CO2 partial pressure agreed well with the kinetic simulation results based on TGA measurements, demonstrating an in-depth understanding of the CO2-capturing performance gained and its considerable significance for future practical designs of precombustion CO2 capture.Cells respond to external stress by altering their membrane lipid composition to maintain fluidity, integrity and net charge. However, in interactions with charged nanoparticles (NPs), altering membrane charge could adversely affect its ability to transport ions across the cell membrane. Hence, it is important to understand possible pathways by which cells could alter zwitterionic lipid composition to respond to NPs without compromising membrane integrity and charge. Here, we report in situ synchrotron X-ray reflectivity (XR) measurements to monitor the interaction of cationic NPs in the form of quantum dots, with phase-separated supported lipid bilayers of different compositions containing an anionic lipid and zwitterionic lipids having variable degrees of stiffness. We observe that the extent of NP penetration into the respective membranes, as estimated from XR data analysis, is inversely related to membrane compression moduli, which was tuned by altering the stiffness of the zwitterionic lipid component. For a particular membrane composition with a discernible height difference between ordered and disordered phases, we were able to observe subtle correlations between the extent of charge on the NPs and the specificity to bind to the charged and ordered phase, contrary to that observed earlier for phase-separated model biomembranes containing no charged lipids. Our results provide microscopic insight into the role of membrane rigidity and electrostatics in determining membrane permeation. This can lead to great potential benefits in rational designing of NPs for bioimaging and drug delivery applications as well as in assessing and alleviating cytotoxicity of NPs.With the ever-expanding functional applications of supercrystalline nanocomposites (a relatively new category of materials consisting of organically functionalized nanoparticles arranged into periodic structures), it becomes necessary to ensure their structural stability and understand their deformation and failure mechanisms. Inducing the cross-linking of the functionalizing organic ligands, for instance, leads to a remarkable enhancement of the nanocomposites' mechanical properties. It is however still unknown how the cross-linked organic phase redistributes applied loads, how the supercrystalline lattice accommodates the imposed deformations, and thus in general what phenomena govern the overall material's mechanical response. This work elucidates these aspects for cross-linked supercrystalline nanocomposites through an in situ small- and wide-angle X-ray scattering study combined with uniaxial pressing. Because of this loading condition, it emerges that the cross-linked ligands effectively carry and distribute loads homogeneously throughout the nanocomposites, while the superlattice deforms via rotation, slip, and local defects generation.Fluoroquinolone antibiotic (FQ) residues, such as ciprofloxacin (CIP) and ofloxacin (OFLX), have aroused public concerns owing to their serious impact in environmental water or food fields which influence human health. A facile and high-performance sensory method for detecting FQs is highly desirable for practical requirements. click here Herein, we have presented a luminescent Eu-MOF with unique 2D (4-c) 44.62-connected topology, which holds the outstanding fluorescent property and excellent chemical stability in aqueous solution for 15 days. Thus, Eu-MOF can be considered as a highly sensitive chemo-sensor for sensing CIP and OFLX with different fluorescent color conversion (red changes to green for OFLX and to blue for CIP) and a low detection limit of 0.693 and 0.802 ppb, respectively. Furthermore, the mechanism of sensing CIP and OFLX was exposed to the photoinduced electron transfer (PET) and dynamic quenching process, as evaluated by DFT calculations and fluorescence lifetime decay measurements. Our work first reports a simple and efficient strategy for recognizing CIP and OFLX with a special luminescence color-change phenomenon based on MOF materials, serving as a meaningful guide for researchers in beneficial applications.Fractionation of an EtOAc extract of the roots of Perovskia abrotanoides yielded 28 diterpenoids, including 12 new analogues, 1-12. The structures of these diterpenoids were established using comprehensive spectroscopic data analysis, including 1D and 2D NMR, high-resolution electrospray ionization mass spectrometry, electronic circular dichroism spectroscopy, and comparison with literature data. The extract and some of the tested compounds showed significant anti-inflammatory activity on J774A.1 macrophage cells stimulated with E. coli lipopolysaccharide. In particular, the tested compounds significantly inhibited the release of nitric oxide and the expression of related proinflammatory enzymes, such as inducible nitric oxide synthase.Neonicotinoids from insecticidal seed coatings can contaminate soil in treated fields and adjacent areas, posing a potential risk to nontarget organisms and ecological function. To determine if cover crops can mitigate neonicotinoid contamination in treated and adjacent areas, we measured neonicotinoid concentrations for three years in no-till corn-soybean rotations, planted with or without neonicotinoid seed coatings, and with or without small grain cover crops. Although neonicotinoids were detected in cover crops, high early season dissipation provided little opportunity for winter-planted cover crops to absorb significant neonicotinoid residues; small grain cover crops failed to mitigated neonicotinoid contamination in either treated or untreated plots. As the majority of neonicotinoids from seed coatings dissipated shortly after planting, residues did not accumulate in soil, but persisted at concentrations below 5 ppb. Persistent residues could be attributed to historic neonicotinoid use and recent, nearby neonicotinoid use. Tracking neonicotinoid concentrations over time revealed a large amount of local interplot movement of neonicotinoids; in untreated plots, contamination was higher when plots were less isolated from treated plots.Trans-Cinnamaldehyde (TC) is a widely used food additive, known for its sterilization, disinfection, and antiseptic properties. However, its antibacterial mechanism is not completely understood. In this study, quantitative proteomics was performed to investigate differentially expressed proteins (DEPs) in Escherichia coli in response to TC treatment. Bioinformatics analysis suggested aldehyde toxicity, acid stress, oxidative stress, interference of carbohydrate metabolism, energy metabolism, and protein translation as the bactericidal mechanism. E. coli BW25113ΔyqhD, ΔgldA, ΔbetB, ΔtktB, ΔgadA, ΔgadB, ΔgadC, and Δrmf were used to investigate the functions of DEPs through biochemical methods. The present study revealed that TC exerts its antibacterial effects by inducing the toxicity of its aldehyde group producing acid stress. These findings will contribute to the application of TC in the antibacterial field.