Absorption Analysis Research Articles

Recycled foam concrete masonry and porcelanite rocks-based lightweight geo-polymer concrete at elevated temperatures

This study investigated the mechanical and microstructural properties of lightweight aggregate geo-polymer concrete (LWAGC) produced by alkali-activating glass powder (GP) and Fly Ash (FA) at elevated temperatures ranging from 200 to 800°C. It also examined the effects of incorporating crushed foam masonry (RFA) and crushed porcelanite rock aggregates (PA) into FA and GP-based geo-polymer concrete, both before and after exposure to ambient and high temperatures. A low-calcium type of FA was used as a binder in the geo-polymer concrete paste, with a 10 % replacement of glass powder. The concrete samples were heated at temperatures of 200°C, 400°C, 550°C, and 800°C for a duration of 60 minutes, with a heating rate of 7°C per minute. It was observed that the inclusion of weaker coarse aggregate resulted in a reduction of the compressive strength of the concrete. The geo-polymer concrete was subjected to tests for water absorption, mass loss, cracking, and microstructure analysis at elevated temperatures. The findings indicate that at heating temperatures of 400°C and above, the geo-polymer concrete underwent degradation and dehydration. The test findings also revealed residual compressive strengths of 104.9 %, 97.2 %, 81.8 %, and 64.2 % for the (RFA) types, and 107.3 %, 94.8 %, 78.3 %, and 58.8 % for the (PA) types. Additionally, the density decreased by 1.02 %, 4.88 %, 8.10 %, and 13.88 % for (RFA) and (PA) types, respectively, and by 0.27 %, 1.91 %, 4.67 %, and 10.79 % overall. The results indicate that the compressive strength of the concretes increased after exposure to elevated temperatures of 35°C and 200°C. However, when exposed to temperatures ranging from 400°C to 800°C, the strength of the LWAGC started to degrade and decline. Based on the obtained findings, the present study recommends performing laboratory tests on construction waste generated during demolition while developing and evaluating numerical models that predict the behavior of the resulting demolition materials when incorporated in the production of geo-polymer concrete.

Circumnuclear Gas of a Quasar in Absorption and Emission Lines

We present a detailed analysis of the unusual absorption- and emission-line spectrum of the quasar SDSS J074850.39+442439.0 (hereafter J0748+4424) at a redshift of z = 2.18. The archival SDSS optical spectrum is abundant in narrow absorption lines (NALs) originating from mostly singly ionized iron, nickel, and silicon ions at both ground and excited levels. With the aid of the photoionization simulations, we find that these NALs can be reasonably well reproduced by a homogeneous gas slab with a neutral hydrogen column density of 1021.6–1021.9 cm−2 and a number density of 106.0–106.6 cm−3 illuminated by the quasar central engine with an ionization parameter of 10−2.8–10−2.1. We infer the gas is located at a distance of ∼30–130 pc from the black hole. This circumnuclear gas can reveal itself in emission lines of a width of ∼1000 km s−1. Such intermediate-width emission lines (IELs) are indeed dominant in the observed Lyα emission, as the Lyα broad emission line (BEL) is mostly eaten up by the expected damped Lyα absorption (DLA). The IELs, though rather weak, are also detected in Hα and [O iii] emission lines. The IEL intensities largely agree with the predicted values by the simplified photoionization models using the parameters derived from the absorption lines and a covering fraction of 10%. The intrinsic DLA in J0748+4424, while itself contains abundant information on the circumnuclear environment, may serve as a “natural coronagraph” at the line of sight, exposing the IELs that are otherwise overwhelmed by the BELs.

Integrated pharmacophore‐based screening and docking strategy for identifying type II inhibitors of VEGFR‐2 kinase

Pharmacophore modeling and quantitative structure-activity relationship (QSAR) analysis represent indispensable methodologies in modern drug discovery, offering insights into ligand-receptor interactions and aiding in the rational design of potent therapeutic agents. This study presents a thorough investigation into the identification of novel inhibitors targeting VEGFR-2 kinase, a key regulator in angiogenesis and a promising target in oncology.Leveraging a dataset comprising 72 type-II inhibitors, a series of pharmacophore hypotheses were developed using a set of six active ligands. Subsequent evaluation led to the selection of top-performing hypotheses, ADDHRR_6 and ADDHRR_10, which demonstrated good predictive capabilities in atom-based 3D QSAR modeling.Virtual screening of the Maybridge database using these pharmacophore hypotheses resulted in the identification of potential hits, which were evaluated through molecular docking analyses. Ten compounds exhibited favorable docking scores and important interactions with key residues, such as Glu885, Glu917, Cys919, and Asp1046.Additionally, comprehensive absorption, distribution, metabolism, and excretion (ADME) analysis was performed and indicated that these compound had acceptable physicochemical properties. These findings highlight the utility of integrated pharmacophore-based screening and molecular docking approaches in the identification of novel type II VEGFR-2 kinase inhibitors.

Water absorption and property evolution of epoxy resin under hygrothermal environment

Changes in structure and properties of resin matrix caused by water absorption is one of the key factors affecting the long-term durability of fiber reinforced polymer composites used in civil engineering. In the present study, the water diffusion and structural change in an epoxy resin were investigated experimentally through immersion in deionized water at 40, 60 and 80 °C for 135 days. Water absorption, thermal, mechanical and microstructure analysis tests were conducted to evaluate the long-term property evolution. It was found that the water absorption of epoxy resin followed a two-stage model, including an initial Fick's diffusion response and a subsequent relaxation response. Long-term hygrothermal exposure brought about the structural change of epoxy resin, which led to the significant degradation up to 8%–30% in the mechanical properties and 21% in glass transition temperature, respectively. The resin plasticization and hydrolysis was the key factors for the degradation of thermal and mechanical properties. It was proved that the plasticization effect was reversible with the remove of bonding water after the drying. Based on the Arrhenius equation, the long-term life of flexural strength in two service environments were predicted to provide the application guideline. The significant degradation of flexural strength was occurred at the initial exposure of 2000 days and then reached to the stable strength retention of 69.6%.

Bond-Slippage Characteristics between Carbon Fiber Reinforced Polymer Sheet and Heat-Damaged Geopolymer Concrete

The present study investigates the behavior of bond slip between carbon fiber reinforced polymer (CFRP) sheets and heat-damaged geopolymer concrete specimens that have been exposed to various elevated temperatures (20°C, 200°C, 400°C, and 600°C). The research aims to address the challenges posed by elevated temperatures on the bond strength and to highlight our original achievements in understanding and mitigating these effects. To assess the effect of different CFRP bonding widths and lengths, geopolymer concrete specimens were cast and bonded to sheets of CFRP. A total of 32 samples were tested under double-shear tension, examining the mechanical properties of geopolymer concrete, failure modes, bond force-slip curves, ultimate bond force and slip, stiffness, energy absorption, and scanning electron microscopy (SEM) analysis. The study found that temperatures up to 200°C caused a slight decline in mechanical properties and bond-slip behavior, with a 5% decrease in bond force and slippage. At 400°C, bond force and slippage reduced by 16%. Exposure to 600°C led to a significant 42% reduction in bond-slip behavior. The developed bond slippage model showed good agreement with experimental results, providing a valuable tool for predicting bond behavior under high-temperature conditions. Doi: 10.28991/CEJ-2024-010-07-03 Full Text: PDF

Lattice strain induced by trace Pt single atoms in nickel for accelerating industrial hydrogen evolution

Strategically designing the electrocatalytic system and cleverly inducing strain is an effective approach to balance the cost and activity of Pt-based electrocatalysts for industrial-scale hydrogen production. Herein, we present a unipolar pulsed electrodeposition (UPED) strategy to induce strain in the Ni lattice by introducing trace amounts of Pt single atoms (SAs) (0.22 wt%). The overpotential decreased by 183 mV at 10 mA cm−2 in 1.0 M KOH after introducing trace amounts of PtSAs. The industrial electrolyzer, assembled with PtSAsNi cathode and a commercial NiFeOx anode, requires a cell voltage of 1.90 V to attain 1 A cm−2 of current density and remains stable for 280 h, demonstrating significant potential for practical applications. Spherical aberration corrected scanning transmission electron microscopy (AC-STEM), X-ray absorption (XAS), and geometric phase analysis (GPA) indicate that the introduction of trace amounts of Pt SAs induces tensile strain in the Ni lattice, thereby altering the local electronic structure and coordination environment around cubic Ni for enhancing the water decomposition kinetics and fundamentally changing the reaction pathway. The doping-strain strategy showcases conformational relationships that could offer new ideas to construct efficient hydrogen evolution reaction (HER) electrocatalysts for industrial hydrogen production in the future.

Microwave melt-quenching technique to synthesize of CuO-doped B2O3–ZnO–Na2O–Sm2O3 scintillating glasses

The new series of CuO-doped samarium sodium zinc borate (SNZB) glasses, with the composition (59.5-x)B2O3:30ZnO:10Na2O:0.5Sm2O3 (x = 0.00–0.10 mol%), were prepared using the microwave melt-quenching technique. These glasses were characterized through XRD, absorption, excitation, photoluminescence (PL), and X-ray luminescence (RL) spectral measurements. The optical absorption analysis revealed a significant increase in the visible Cu2+ absorption band at approximately 770 nm with the addition of CuO at concentrations ranging from 0.00 to 0.10 mol%. From the absorption spectra of SNZBCu-0.00, the Judd-Ofelt (J-O) intensity parameters (Ω2, Ω4, Ω6) were determined. Under 402 nm excitation, the PL spectra exhibited a bright reddish-orange emission at 600 nm. The decay spectral profiles of the 4G5/2 → 6H7/2 (600 nm) luminescence transition were used to measure experimental lifetimes (τg).

Bulk-fill composite in challenging cavities: conversion rate, solubility, and water absorption analysis.

In a deep, curved cavity, polymerization of a bulk fill composite can be challenging. The aim of this study was to investigate the solubility, water absorption, and conversion rate of bulk-fill composite samples prepared using molds with various slope angles. Bulk-fill composite resin (Filtek One Bulk Fill) was placed into cylindrical Teflon molds with a depth of 4mm, angled at varying degrees (90°, 75°, 60°, 45°). Two different LED light-curing units (VALO Cordless, iLed Curing Light) were used to cure the samples. Polymerizations were performed at three different distances (0mm, 2mm, and 4mm). Five samples per group were used, resulting in a total of 24 groups. The Fourier Transform Infrared Spectrometer was utilized to evaluate the conversion levels of the samples. Water sorption and solubility values were determined by storing the composites in distilled water at 37°C for 21days. The VALO light-curing unit applied closest to samples inserted in a 90° angulation mold had the highest mean degree of conversion (41.55%), while iLED light-curing unit group that applied from 4mm to the samples inserted in a 45° angulation mold had the lowest mean conversion (8.97%). The angle of the cavity and the distance at which the light-curing unit is applied significantly affected bulk-fill composite resin conversion. In addition, the choice of light-curing unit impacted the conversion levels. However, with the tested conditions, the water sorption and solubility values of polymerized composite resin samples remain unaffected by these factors.

Molecular Docking and Dynamics Studies of Withania somnifera Derived Compounds as GABA-A Receptor Modulators for Insomnia

Objective: This study aimed to identify potential phytochemicals from <i>Withania somnifera</i> (ashwagandha) that can act as gamma-aminobutyric acid A (GABA-A) receptor agonists or stimulant, and evaluate their suitability as potential insomnia treatments. Methods: Various computational approaches were employed, including virtual screening, biological activity prediction, physicochemical and drug-likeness analysis, absorption, distribution, metabolism, excretion, and toxicity (ADME/T) analysis, and molecular dynamics simulations. The Diseases Plants Eliminate (DISPEL) server was used to identify suitable plant species in context to insomnia, and the Indian Medicinal Plants, Phytochemistry And Therapeutics 2.0 (IMPPAT 2.0) database was utilized to assess the phytochemicals from <i>W. somnifera</i>. Virtual screening was performed using AutoDock Vina, and biological activity prediction was carried out using the Prediction of Activity Spectra for Substances (PASS) web server. The SwissADME webserver was used for physicochemical and drug-likeness analysis, while the ADME/T analysis was conducted using the ADMETlab 2.0 and ProTox 3.0 servers. Molecular dynamics simulations were performed using the WEBGRO Macromolecular Simulations server. Results: The findings revealed that hygrine, tropine, and withasomnine exhibited promising GABA-A receptor agonist activity, favorable drug-likeness properties, low toxicity, and stable receptor-ligand interactions. These phytochemicals demonstrated desirable physiochemical properties, adhering to Lipinski’s rule of five, and exhibited favorable ADME profiles. Molecular dynamics simulations showed stable interactions between the compounds and the GABA-A receptor, with minimal conformational changes and high compactness observed for hygrine and tropine. Conclusion: The phytochemicals hygrine, tropine, and withasomnine from <i>W. somnifera</i> emerged as potential lead compounds for the development of novel insomnia treatments targeting the GABA-A receptor. These findings warrant further investigation through experimental validation and optimization to advance their development as potential therapeutic agents for insomnia.

A Comprehensive Economic Analysis of Tobacco Farming Potential in Grobogan Regency, Central Java

This study aims to investigate the planning for the Tobacco Products Industrial Area (KIHT) development in Grobogan Regency, Central Java, based on economic analysis. KIHT is an area where the activities of the tobacco products industry are concentrated, equipped with infrastructure, facilities, and supporting facilities for the tobacco products industry. The study was designed with a survey approach, in-depth interview, and focus group discussion (FGD) with 100 key informants to obtain facts from the existing phenomena and find information factually. The number of key informants is based on the number all of tobacco numbers in Grobogan regency. The study, therefore, analyzes tobacco competitiveness, labor absorption, product market, and macroeconomic analysis. To sharpen the analysis, the study was supported with a questionnaire instrument to see how far tobacco farmers were prepared in KIHT development. Empirically, the results showed that tobacco farming absorbed 150 HOK/ha per season, greater than corn farming which only absorbed 52 HOK per season per ha and rice farming which absorbed 87 HOK per season per ha. It had high competitiveness with the oligopsony market structure. In addition, the market for tobacco products was experiencing a significant upward trend, and it is in accordance with the Cobweb Theorem law that the behavior of farmers will try to increase the planting area when there is a previous price increase. From the potential of tobacco products, Grobogan Regency received an excise duty of IDR 14.87 billion or 2% of the total excise duty of Central Java Province. This revenue-sharing fund will increase the regional fiscal capacity.

The Analysis of Labor Absorption in the Creative Economic Sector in Makassar City

The Analysis of Labor Absorption in the Creative Economic Sector in Makassar City

A systematic evaluation of physiochemical properties and solar-driven photocatalytic activity of nanosized Mn doped CdS on Methylene Blue dye

Manganese ions were incorporated into CdS nanosystem using wet chemical protocol at different pH values namely 9.0,10.0 and 11.0 and the same were used for photocatalytic degradation of Methylene blue (MB) dye via adsorption phenomena. Several standard analytical techniques were employed to analyse the synthesized nanocompounds: XRD, scanning electron microscopy with energy-dispersive X-ray spectroscopy, transmission electron microscopy, UV-Vis absorption spectroscopy, Fourier transform infrared spectroscopy, and vibrating-sample magnetometry. The structural analysis revealed the presence of primary cubic zinc blende structure with secondary phases. The morphological studies confirmed the formation of nanostructured particles for all pH values, amongst, pH 10.0 grown particles were showing less agglomeration and better particle stabilization. The TEM analysis confirmed the particle size of 23 nm. The absorption edge and its position shown by UV-Vis absorption analysis exhibited a broad envelope and strong blue shift due to an uneven size distribution and nanodimensional state formation of particles, respectively. The elevation to superparamagnetic state from native diamagnetic state of CdS due to Mn ions incorporation was confirmed by VSM studies. The dual phase composition significantly enhanced the photocatalytic efficiency by improving charge separation and extending light absorption. The MnS phase effectively trapped electrons, reduced recombination rates and facilitated the generation of reactive species. The photocatalytic degradation of methylene blue dye was more efficient (88.87 %) under direct sunlight exposure. Additionally, the enhanced surface properties and adsorption characteristics, as confirmed by the Freundlich isotherm and intraparticle diffusion model, contributed to the superior degradation performance.

A comprehensive study of crystal structure, UV–visible study, electric-dielectric properties of a recently developed Hybrid Material [(C6H5N2)2ZnCl4]

The advanced hybrid material, [(C6H5N2)2ZnCl4] was prepared using the gradual dehydration process by combining 4-cyanopyridine and ZnCl2 under standard ambient temperature conditions. The compound underwent various characterization techniques, including single crystal and Powder X-ray diffractions (SXRD, PXRD), Scanning Electron Microscopy (SEM) and EDX Energy-Dispersive X-ray, FT-IR spectroscopy, UV–Visible absorption analysis, Hirshfeld surface analysis (SHG), and thermal analysis. The molecular composition of the examined chemical substances was determined to belong to the orthorhombic P212121 space group through single crystal X-ray analysis. analysis. Its molecular arrangement was characterized by alternating layers of tetrahedral [ZnCl4]2- and 4-cyanopyridinium planes (C6H5N2)+. These layers are connected through NH···Cl and CH···Cl hydrogen bonds, which contribute to their cohesion and overall adherence. The UV–visible spectrum using Tauc plot relation, has unveiled the energy ratio of an optical band gap, which is measured at 4.80 eV. Additionally, thermal analysis has demonstrated that [(C6H5N2)2ZnCl4] exhibits thermal stability up to a temperature of 475 K. SHG study was employed to examine the interactions between molecules. Additionally, 2D finger plots were utilized to quantitatively assess the impact of these interactions on the crystal structure. This work discusses various electrical characteristics obtained through impedance measurements, including dielectric constants and electric modulus. To shed light on the electrical resistance and dielectric characteristics, we conducted complex impedance spectroscopy at different frequencies with temperature ranging between 313 and 423 K. The elaborate Nyquist curve revealed a solitary semicircle, indicating that the signal was generated by a single capacitive circuit associated with the grain. We also researched ac conduction to figure out how electricity is transmitted. The diagram unveils that the conduction mechanism is thermally activated. The activation energy value obtained from the dc conductivity is approximately 0.768 eV. The analysed material allows for the movement of space charge through a hopping mechanism. Finally, the dielectric constant estimate demonstrates that this title compound is a suitable candidate for the fabrication of opto-electronic materials. Modulus analysis demonstrated that the mobile charge carriers exhibited mobility both at low and high frequencies, covering short and long distances.

Power absorption and dynamic response analysis of a hybrid system with a semi-submersible wind turbine and a Salter's duck wave energy converter array

A multi-energy system that integrates a floating offshore wind turbine (FOWT) with wave energy converters (WEC) is an effective way to commercialize new offshore energy and the levelized cost of energy in the future. This paper proposes a FOWT-WEC hybrid system concept consisting of a semi-submersible FOWT with a Salter's duck (SD) WEC array. A coupling framework is established based on OpenFAST and ANSYS-AQWA. A preliminary feasibility study is conducted on the power absorption and motion response of the hybrid system to evaluate the interaction between the SD WEC array and the FOWT. Systematic studies demonstrate that the SD WEC array significantly reduces the motion response of the hybrid system in terms of pitch and heave. An increase in the equilibrium position of the platform in the surge direction does not have a large effect on the stability of the system. The WEC array improves the stability of wind power output and can be used as an effective supplement to power generation. The effect of wave direction shows that the SD WEC has a high sensitivity to the angle of incident waves, and the diffraction and radiation from the platform have a large impact on the power absorption of the SD WEC array.

Crystal Structure and Spectroscopic Characterization of a New Hybrid Compound, (C12H17N2)2[CdBr4], for Energy Storage Applications.

Organic-inorganic hybrid materials have recently found a vast variety of applications in the fields of energy storage and microelectronics due to their outstanding electric and dielectric characteristics, including high dielectric constant, low conductivity, and low dielectric loss. However, despite the promising properties of these materials, there remains a need to explore novel compounds with improved performance for practical applications. In this research paper, the focus is on addressing this scientific challenge by synthesizing and characterizing the new-centrosymmetric (C12H17N2)2[CdBr4] crystal. This compound offers potential advancements in energy storage technologies and microelectronics due to its unique structural and electronic properties. The chemical mentioned above crystallizes in the monoclinic system, and its protonated amine (C12H17N2)+ and isolated anion [CdBr4]2- are bound by C-H···π and N-H···Br hydrogen bonds to form its zero-dimensional structure. Through optical absorption analysis, the semiconductor nature of the material is verified, showcasing a band gap of around 2.9 eV. Furthermore, an in-depth examination of Nyquist plots reveals the material's electrical characteristics' sensitivity to frequency and temperature variations. By applying Jonscher's power law to analyze ac conductivity plots, it is observed that the variation in the exponent "s" accurately characterizes the conduction mechanism, aligning with CBH models. The compound exhibits low dielectric loss values and a high permittivity value (ε ∼ 105), making it a promising candidate for energy storage applications. By managing the scientific challenge of improving material performance for energy storage and microelectronics, this research contributes to advancing the field and opens avenues for further exploration and application of organic-inorganic hybrid materials.

Exploration of Type III effector Xanthomonas outer protein Q (XopQ) inhibitor from Picrasma quassioides as an antibacterial agent using chemoinformatics analysis.

The present study was focused on exploring the efficient inhibitors of closed state (form) of type III effector Xanthomonas outer protein Q (XopQ) (PDB: 4P5F) from the 44 phytochemicals of Picrasma quassioides using cutting-edge computational analysis. Among them, Kumudine B showed excellent binding energy (-11.0 kcal/mol), followed by Picrasamide A, Quassidine I and Quassidine J with the targeted closed state of XopQ protein compared to the reference standard drug (Streptomycin). The molecular dynamics (MD) simulations performed at 300 ns validated the stability of top lead ligands (Kumudine B, Picrasamide A, and Quassidine I)-bound XopQ protein complex with slightly lower fluctuation than Streptomycin. The MM-PBSA calculation confirmed the strong interactions of top lead ligands (Kumudine B and QuassidineI) with XopQ protein, as they offered the least binding energy. The results of absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis confirmed that Quassidine I, Kumudine B and Picrasamide A were found to qualify most of the drug-likeness rules with excellent bioavailability scores compared to Streptomycin. Results of the computational studies suggested that Kumudine B, Picrasamide A, and Quassidine I could be considered potential compounds to design novel antibacterial drugs against X. oryzae infection. Further in vitro and in vivo antibacterial activities of Kumudine B, Picrasamide A, and Quassidine I are required to confirm their therapeutic potentiality in controlling the X. oryzae infection.

Effect of intermolecular interactions and pharmacokinetic profile of antidiabetic agent (E)-N,N‑diethyl-2-(5(3‑hydroxy-4-methoxybenzylidene)-2,4-dioxothiazolidin-3-yl) acetamide

Diabetes is a prevalent disease in South India, posing a severe threat to public health. To tackle this issue, researchers are focusing on developing multi-targeted ligands, and one promising candidate is (E)-N,N‑diethyl-2-(5(3‑hydroxy-4-methoxybenzylidene)-2,4-dioxothiazolidin-3-yl)acetamide (DMDA). Geometry optimization of DMDA was carried out using density functional theory with 6–311+G(d, p) basis set to develop a theoretical model close to the previously synthesized and reported DMDA. Natural Bond Orbital analysis was conducted to scrutinize the phenomena of charge delocalization and electronic exchange interactions governing both intermolecular and intramolecular associations. Moreover, the vibrational characteristics of the molecule were elucidated through FT-IR and FT-Raman spectra. Lowest Unoccupied Molecular Orbital and Highest Occupied Molecular Orbital have also been explored to enhance understanding of the molecule's electronic structure and reactivity. Hirshfeld surface analysis was utilized to investigate the interactions between molecules within the crystalline lattice. Absorption, distribution, metabolism, excretion, and toxicity (ADMET) analysis elucidates the potential pharmacokinetic profile of DMDA. Molecular docking was performed to predict the binding site responsible for various interactions with the targeted protein. By combining these techniques, a comprehensive molecular description of DMDA has been generated.There are three prominent intramolecular interactions within the ambit of van der Waals radii, leading to stability of the molecule. The presence of a broad and shallow band with a significant red shift provides evidence for the strong intermolecular OH hydrogen bonding. DMDA complies with Lipinski's Rule of Five, highlighting its favorable characteristics for pharmaceutical efficacy. The negative binding energies determined by docking studies ascertain the potential sites of ligand-protein interaction leading to inhibition of α-amylase and α-glucosidase enzyme.

Chemoinformatics Study of Benzodiazepine-1, 2, 3-triazole Derivatives Targeting Butyrylcholinesterase.

This study aims to assess the potential bioactivity of newly designed benzodiazepine-1,2,3-triazole derivatives using in-silico methodologies, with a primary focus on elucidating their inhibitory interactions with the butyrylcholinesterase (BuChE) enzyme, which is implicated in Alzheimer's disease. We employed multiple linear regression (MLR) methods to conduct a quantitative structure-activity relationship (QSAR) analysis on a collection of 31 benzodiazepine-1,2,3-triazole derivatives, with the goal of investigating, assessing, and predicting their activities, as well as designing novel compounds. This approach yielded highly accurate results, with coefficients of determination (R²) of 0.77 and 0.81 for the training and test datasets, respectively. Additionally, the optimized compounds were subjected to an Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) analysis, demonstrating their potential as non-hepatotoxic agents with enhanced absorption and blood-brain barrier permeability. To further validate these findings, the most favorable docking conformations were analyzed using molecular dynamics (MD) simulations with GROMACS software, predicting the stability of the formed complexes. These simulations underscored the critical role of hydrogen bonds in stabilizing the compounds at the BuChE receptor binding site. The results hold great promise for the development of innovative benzodiazepine-1,2,3-triazole derivatives as effective BuChE inhibitors, potentially leading to therapeutic interventions for Alzheimer's disease.

Cascaded *CO-*COH Intermediates on a Nonmetallic Plasmonic Photocatalyst for CO2-to-C2H6 with 90.6 % Selectivity.

Oxygen vacancies (OV) in nonmetallic plasmonic photocatalysts can decrease the energy barrier for CO2 reduction, boosting C1 intermediate production for potential C2 formation. However, their susceptibility to oxidation weakens C1 intermediate adsorption. Herein we proposed a "photoelectron injection" strategy to safeguard OV in W18O49 by creating a W18O49/ZIS (W/Z) plasmonic photocatalyst. Moreover, photoelectrons contribute to the local multi-electron environment of W18O49, enhancing the intrinsic excitation of its hot electrons with extended lifetimes, as confirmed by in situ XPS and femtosecond transient absorption analysis. Density functional theory calculations revealed that W/Z with OV enhances CO2 adsorption, activating *CO production, while reducing the energy barrier for *COH production (0.054 eV) and subsequent *CO-*COH coupling (0.574 eV). Successive hydrogenation revealed that the free energy for *CH2CH2 hydrogenation (0.108 eV) was lower than that for *CH2CH2 desorption for C2H4 production (0.277 eV), favouring C2H6 production. Consequently, W/Z achieves an efficient C2H6 activity of 653.6 μmol g-1 h-1 under visible light, with an exceptionally high selectivity of 90.6 %. This work offers a new strategy for the rational design of plasmonic photocatalysts with high selectivity for C2+ products.

Cascaded *CO−*COH Intermediates on a Nonmetallic Plasmonic Photocatalyst for CO2‐to‐C2H6 with 90.6 % Selectivity

AbstractOxygen vacancies (OV) in nonmetallic plasmonic photocatalysts can decrease the energy barrier for CO2 reduction, boosting C1 intermediate production for potential C2 formation. However, their susceptibility to oxidation weakens C1 intermediate adsorption. Herein we proposed a “photoelectron injection” strategy to safeguard OV in W18O49 by creating a W18O49/ZIS (W/Z) plasmonic photocatalyst. Moreover, photoelectrons contribute to the local multi‐electron environment of W18O49, enhancing the intrinsic excitation of its hot electrons with extended lifetimes, as confirmed by in situ XPS and femtosecond transient absorption analysis. Density functional theory calculations revealed that W/Z with OV enhances CO2 adsorption, activating *CO production, while reducing the energy barrier for *COH production (0.054 eV) and subsequent *CO−*COH coupling (0.574 eV). Successive hydrogenation revealed that the free energy for *CH2CH2 hydrogenation (0.108 eV) was lower than that for *CH2CH2 desorption for C2H4 production (0.277 eV), favouring C2H6 production. Consequently, W/Z achieves an efficient C2H6 activity of 653.6 μmol g−1 h−1 under visible light, with an exceptionally high selectivity of 90.6 %. This work offers a new strategy for the rational design of plasmonic photocatalysts with high selectivity for C2+ products.