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P-incorporated CuO/Cu2S heteronanorods as efficient electrocatalysts for the glucose oxidation reaction toward highly sensitive and selective glucose sensing.

Currently, tremendous efforts have been made to explore efficient glucose oxidation electrocatalysts for enzymeless glucose sensors to meet the urgent demands for accurate and fast detection of glucose in the fields of health care and environmental monitoring. In this work, an advanced nanostructured material based on the well-aligned CuO/Cu2S heteronanorods incorporated with P atoms is successfully synthesized on a copper substrate. The as-synthesized material shows high catalytic behavior accompanied by outstanding electrical conductivity. This, combined with the unique morphology of unstacked nanorod arrays, which endow the entire material with a greater number of exposed active sites, make the proposed material act as a highly efficient electrocatalyst for the glucose oxidation reaction. Density functional theory calculations demonstrate that P doping endows P-doped CuO/Cu2S with excellent electrical conductivity and glucose adsorption capability, significantly improving its catalytic performance. As a result, a non-enzymatic glucose sensor fabricated based on our proposed material exhibits a broad linear detection range (0.02-8.2 mM) and a low detection limit (0.95 μM) with a high sensitivity of 2.68 mA mM-1 cm-2 and excellent selectivity.

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Structural, mechanical, electronic and thermodynamic analysis of calcium aluminum silicate crystalline phases in stone wool insulation materials: A first-principles study

Stone wool materials have gained considerable attention due to their effectiveness as thermal and acoustic insulation solutions. The comprehension of crystal structure properties is pivotal in determining the overall performance of these materials, as it enables us to optimize their composition for enhanced insulating capabilities. Crucial factors such as structural, mechanical, and thermodynamic characteristics of crystalline phases within stone wool are vital for evaluating its thermal and acoustic insulation properties. This study investigates the properties of calcium aluminum silicate crystal phases commonly present in stone wool, including anorthite, svyatoslavite, scolecite, and dehydrated scolecite using density functional theory (DFT) calculations. In comparison to previous works, this study provides a more comprehensive analysis using advanced DFT calculations. Our analysis reveals the complex interplay between the crystal structures and mechanical behavior of these phases. The calculated bulk modulus of the phases varies significantly, ranging from 38 to 83 GPa. We have compared the calculated elastic properties with available experimental data and found excellent agreement, confirming the accuracy of the computational approach. Moreover, we find that polymorphism has a significant impact on the mechanical strength, with anorthite exhibiting higher strength compared to svyatoslavite. Furthermore, dehydration is found to cause a reduction in unit volume and mechanical strength. The thermodynamic properties of dehydrated scolecite, including entropy and heat capacity, are significantly lower due to the absence of water molecules. These findings highlight the importance of understanding the structural and mechanical characteristics of calcium aluminum silicate phases in stone wool materials. Additionally, our findings have broader implications in various industries requiring effective insulation solutions such as to develop new materials or to enhance the energy efficiency of existing insulating products.

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Identification of potential anti-hyperglycemic compounds in Cordyceps militaris ethyl acetate extract: in vitro and in silico studies

Cordyceps militaris has been long known for valuable health benefits by folk experience and was recently reported with diabetes-tackling evidences, thus deserving extending efforts on screening for component-activity relationship. In this study, experiments were carried out to find the evidence, justification, and input for computations on the potential against diabetes-related protein structures: PDB-4W93, PDB-3W37, and PDB-4A3A. Liquid chromatography identified 14 bioactive compounds in the ethyl acetate extract (1–14) and quantified the contents of cordycepin (0.11%) and adenosine (0.01%). Bioassays revealed the overall potential of the extract against α-amylase (IC50 = 6.443 ± 0.364 mg.mL−1) and α-glucosidase (IC50 = 2.580 ± 0.194 mg.mL−1). A combination of different computational platforms was used to select the most promising candidates for applications as anti-diabetic bio-inhibitors, i.e. 1 (ground state: −888.49715 a.u.; dipole moment 3.779 Debye; −12.3 kcal.mol−1; polarizability 34.7 Å3; logP − 1.30), 10 (ground state: −688.52406 a.u.; dipole moment 5.487 Debye; −12.6 kcal.mol−1; polarizability 24.9 Å3; logP − 3.39), and 12 (ground state: −1460.07276 a.u.; dipole moment 3.976 Debye; −12.5 kcal.mol−1; polarizability 52.4 Å3; logP − 4.39). The results encourage further experimental tests on cordycepin (1), mannitol (10), and adenosylribose (12) to validate their in-practice diabetes-related activities, thus conducive to hypoglycemic applications. Communicated by Ramaswamy H. Sarma

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Insights from Experiment and Theory on Peculiarities of the Electronic Structure and Optical Properties of the Tl2HgGeSe4 Crystal.

Tl2HgGeSe4 crystal was successfully, for the first time, synthesized by the Bridgman-Stockbarger technology, and its electronic structure and peculiarities of optical constants were investigated using both experimental and theoretical techniques. The present X-ray photoelectron spectroscopy measurements show that the Tl2HgGeSe4 crystal reveals small moisture sensitivity at ambient conditions and that the essential covalent constituent of the chemical bonding characterizes it. The latter suggestion was supported theoretically by ab initio calculations. The present experiments feature that the Tl2HgGeSe4 crystal is a high-resistance semiconductor with a specific electrical conductivity of σ ∼ 10-8 Ω-1 cm-1 (at 300 K). The crystal is characterized by p-type electroconductivity with an indirect energy band gap of 1.28 eV at room temperature. It was established that a good agreement with the experiments could be obtained when performing first-principles calculations using the modified Becke-Johnson functional as refined by Tran-Blaha with additional involvement in the calculating procedure of the Hubbard amendment parameter U and the impact of spin-orbit coupling (TB-mBJ + U + SO model). Under such a theoretical model, we have determined that the energy band gap of the Tl2HgGeSe4 crystal is equal to 1.114 eV, and this band gap is indirect in nature. The optical constants of Tl2HgGeSe4 are calculated based on the TB-mBJ + U + SO model.

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