Langhoffdawson0931

Catalytically active sites at the basal plane of two-dimensional monolayers for hydrogen evolution reaction (HER) are important for the mass production of hydrogen. The structural, electronic, and catalytic properties of two-dimensional VGe2N4 and NbGe2N4 monolayers are demonstrated using the first-principles calculations. The dynamical stability is confirmed through phonon calculations, followed by computation of the electronic structure employing the hybrid functional HSE06 and PBE+U. Here, we introduced two strategies, strain and doping, to tune their catalytic properties toward HER. Our results show that the HER activity of VGe2N4 and NbGe2N4 monolayers are sensitive to the applied strain. A 3% tensile strain results in the adsorption Gibbs free energy (ΔG H*) of hydrogen for the NbGe2N4 monolayer of 0.015 eV, indicating better activity than Pt (-0.09 eV). At the compressive strain of 3%, the ΔG H* value is -0.09 eV for the VGe2N4 monolayer, which is comparable to that of Pt. The exchange current density for the P doping at the N site of the NbGe2N4 monolayer makes it a promising electrocatalyst for HER (ΔG H* = 0.11 eV). Our findings imply the great potential of the VGe2N4 and NbGe2N4 monolayers as electrocatalysts for HER activity.With the increase of drug resistance, there is a need for surface coatings that inhibit microbes without antibiotics. Nanostructured photocatalysts, like TiO2-coated nanotubes, are promising alternatives to antibiotics. Nanostructures rupture the cell wall by impaling the bacteria. Photocatalysts generate reactive oxygen species (ROS) in the presence of light, which oxidize organic matter. The combined effect of photocatalysts and nanostructures is better than the addition of individual components, as nanostructures also enhance the ROS production by trapping light. The synergetic effect is remarkably effective in reducing the growth of bacterial colonies, but scalability still remains a challenge. Conventional techniques like atomic layer deposition (ALD) are excellent for proof of concept but are not scalable to hundreds of square meters, as needed for practical applications. This report demonstrates two scalable and cost-effective techniques for synthesizing photocatalytic nanostructures spray- and spin-coating TiO2 nanoparticles. Unlike ALD, spray- and spin-coated TiO2 nanoparticles do not reduce the roughness of a structured surface, which improves antibacterial performance by 23%. Integration of nanostructures with spray-coated TiO2 is potentially a low-cost and scalable technology for large-area antibacterial surfaces.The current study investigates the potential for topical delivery of a fluticasone propionate (FP) and levocetirizine dihydrochloride (CTZ)-loaded microemulsion (ME) for the management of atopic dermatitis. Various microemulsion components were chosen based on their solubility and emulsification capabilities, and the ternary phase diagram was constructed. A total of 12 microemulsion formulations were screened for various attributes like vesicle size, polydispersity index, ζ-potential, percent transmittance, density, and pH. The average globule size and ζ-potential of FP and levocetirizine-containing ME were 52.12 nm and -2.98 ζ-potential, respectively. Transmission electron microscopy confirmed the spherical nature of the globules. The developed system not only controlled the release of both drugs but also enhanced the efficacy of the drugs on a rodent model. Histopathological studies confirmed the safety of the developed system. The present findings provide evidence for a scalable and simpler approach for the management of atopic dermatitis.Liquid metals (LMs) are playing an increasingly important role in the fields of flexible devices, electronics, and thermal management due to their low melting point and excellent thermal and electrical conductivity, and the transformation of LMs in deionized water has recently received much attention. In this paper, we investigate the transformation process of EGaIn microspheres in deionized water and propose a two-step process of microspherical transformation, whereby the microspheres are first deformed into a spindle shape and then into lamellar nanorods. It is also shown that the growth of GaOOH crystals drives the transformation. Based on this result, EGaIn microspheres with controllable transformation could be prepared, such as spindle or lamellar rod shapes, extending the application area of LMs.Cell therapies have progressed to cures for hematopoietic disorders, neurodegenerative diseases, and cancer. However, only some patients can benefit from cell therapies even with prior screening. Due to the limited clinical methods to monitor the in vivo therapeutic functions of these transferred cells over time, the uncertain prognosis is hard to attenuate. Positron emission tomography (PET) cell tracking can provide comprehensive dynamic and spatial information on the proliferation status and whole-body distribution of the therapeutic cell. In this work, we designed and synthesized the first SNAP-tagged PET radiotracer. SNAP tag is an O 6-alkylguanine-DNA alkyltransferase that can form an irreversible bond with 18F-BG-surface for in vivo cell tracking based on a reporter gene system. 18F-BG-surface was obtained by the F-Al radiolabeling method in 32 ± 7% radiochemical yield and showed a high in vitro stability in mouse serum. SNAP-tagged cells could be selectively targeted by 18F-BG-surface both in vitro (4.81 ± 0.08%AD/106 cell vs 2.26 ± 0.10%AD/106 cell) and in vivo (1.90 ± 0.05 vs 0.55 ± 0.02% ID/g, p less then 0.01).A low-cost, green, and highly active catalyst which could transesterify oil under ambient conditions is required to reduce the biodiesel production cost. A novel heterogeneous catalyst derived from the waste agroproduct has been developed from passion fruit peel. The catalytic activity of calcined waste passion fruit peel (WPFP) which mainly contains potassium in the form of chloride and carbonate has been evaluated using factorial design to determine the interaction of molar ratio of oil to methanol, catalyst weight, and reaction time with three different reaction conditions such as 65, 45 °C, and room temperature. The transesterification of palm oil to biodiesel achieved a conversion of >90% for all variables determined at a reaction temperature of 45 and 65 °C, respectively, while a maximum biodiesel conversion of 95.4 ± 2.8% was obtained at room temperature and a reaction time of 30 min. The addition of certain amounts of the catalyst is required to reuse the catalyst as the leaching study showed the reduction of 22% of catalyst weight. The ability of calcined WPFP to catalyze transesterification at room temperature opens up the possibility to reduce biodiesel production cost.Metal-organic frameworks (MOFs), a subclass of nanoporous coordination polymers, have emerged as one of the most promising next-generation materials. The postsynthetic modification method, a strategy that provides tunability and control of these materials, plays an important role in enhancing its properties and functionalities. However, knowing adjustments which leads to a desired structure-function a priori remains a challenge. In this comprehensive study, the intermolecular interactions between 21 industrially important gases and a hydrostable STAM-17-OEt MOF were investigated using density functional theory. Substitutions on its 5-ethoxy isophthalate linker included two classes of chemical groups, electron-donating (-NH2, -OH, and -CH3) and electron-withdrawing (-CN, -COOH, and -F), as well as the effect of mono-, di-, and tri-substitutions. This resulted in 651 unique MOF-gas complexes. The adsorption energies at the ground state and room temperature, bond lengths, adsorption geometry, natural bond orbital analysis of the electric structure, HOMO-LUMO interactions, and the predicted zwitterionic properties are presented and discussed. This study provides a viable strategy for the functionalization, which leads to the strongest affinity for each gas, an insight into the role of different chemical groups in adsorbing various gas molecules, and identifies synthetic routes for moderating the gas adsorption capacity and reducing water adsorption. Recommendations for various applications are discussed. A custom Python script to assess and visualize the hypothetical separation of two equal gas mixtures of interest is provided. The methodology presented here provides new opportunities to expand the chemical space and physical properties of STAM-17-OEt and advances the development of other hydrostable MOFs.Hybrid poly(tetrafluoroethylene) (PTFE)/Nomex fabric laminate composites were prepared with phenolic and epoxy resins. A pin-on-disc tribometer was used to perform tribological tests with different applied loads and rotational speeds. The wear surface, transfer film, and cross section were analyzed by scanning electron microscopy (SEM) and optical microscopy. The results showed that the epoxy resin with high strength and good binding properties can enhance underwater tribological and mechanical properties. this website The underwater surface hardness was also improved by the epoxy resin. The underwater strength and adhesiveness of the phenolic resin reduced and the underwater surface hardness also decreased, causing a decrease in underwater tribological and mechanical properties of the phenolic resin.Synthesis of spiroindoloquinazolines via one-pot three-component condensation reactions of tryptanthrin, malononitrile or ethylcyanoacetate, and nucleophiles was carried out in MeOH using triethylamine as the base catalyst under reflux conditions. This method has the advantages of short reaction time, excellent yields, and an easy work-up procedure. The structural properties of the compound 4c 2-amino-6-methyl-spiro-[12H]Indolo(2,1-b)quinazoline-12-one]12',4-pyrano(2,3-c)pyrazole]-3-carbonitrile and the obtained crystal were analyzed by the DFT theoretical calculation method, using the B3LYP 6-311G(d,p) basis set and were found to be in agreement with the experimental results. The importance of biological application and drug design of the same compound was verified by molecular docking studies.The β-hematin formation is a unique process adopted by Plasmodium sp. to detoxify free heme and represents a validated target to design new effective antimalarials. Most of the β-hematin inhibitors are mainly based on 4-aminoquinolines, but the parasite has developed diverse defense mechanisms against this type of chemical system. Thus, the identification of other molecular chemical entities targeting the β-hematin formation pathway is highly needed to evade resistance mechanisms associated with 4-aminoquinolines. Herein, we showed that the highly coordinative character can be a useful tool for the rational design of antimalarial agents targeting β-hematin crystallization. From a small library consisting of five compound families with recognized antitrypanosomatid activity and coordinative abilities, a group of tetradentate 1,4-disubstituted phthalazin-aryl/heteroarylhydrazinyl derivatives were identified as potential antimalarials. They showed a remarkable curative response against Plasmodium berghei-infected mice with a significant reduction of the parasitemia, which was well correlated with their good inhibitory activities on β-hematin crystallization (IC50 = 5-7 μM).