Chemical Papers最新文献

Recently, transition metal dichalcogenides (TMDs) with their exceptional properties like increased electrical conductivity, large surface area, well-defined dimensionalities, and the availability of variable oxidation states have attained popularity for being a promising candidate in various energy storage applications. Herein, we report the hydrothermal synthesis of broccoli-shaped Tungsten Selenide (WSe₂) that ensures the formation of finely structured material with fewer impurities. Bonding and structural properties of the material were analysed by FTIR and XRD analysis which revealed the hexagonal lattice formation of WSe₂. This observation was well complemented by downward Raman peak shift (~ 343 cm⁻¹) indicating the multilayered structure of WSe₂. Furthermore, morphological feature by FESEM revealed stacked layering (due to interplanar atomic interaction) to form aggregates resembling broccoli structure. Band gap was calculated to be 2.61 eV by Tauc plot in good agreement with previous report. The electrochemical behaviour was evaluated by cyclic voltammetry, charge discharge, and impedance spectroscopy employing three electrode configurations in aqu. 1 M KCl solution. Within potential window (− 0.2 to 0.6 V) presence of typical quasi-rectangular voltammogram and non-linear charge discharge profile augments the charge storage and redox behaviour of WSe₂. Maximum specific capacitance was calculated to be 65.5 F/g at 0.4 A/g. This was further validated by low charge transfer resistance and phase angle (closer to 90° by bode plot). Overall good electrochemical response could be attributed to facile migration of electrolyte ions within the conducting layered structure of self-assembled broccoli shape WSe₂.

Considering that widely consumed sugars, such as sucrose extracted from sugarcane and sugar beet, are harmful, there has been an increasing trend toward consuming dietary sweeteners. Date syrup, although rich in natural sugars, is often opaque due to pectin and protein content, making clarification necessary. In this study, natural lemon peel was applied as a low-cost adsorbent to remove color and turbidity from date syrup. Using response surface methodology (RSM), the process was optimized with temperature (30–70 °C) and stirring speed (100–400 rpm) as variables. Optimal conditions were 55 °C and 151 rpm, achieving 50.6% color and turbidity removal and a final concentration of 0.4906 g/mL. The Brix level showed only a 7% decrease, while particle size decreased from ~ 4500 to ~ 2000 nm, improving clarity. These findings demonstrate the potential of lemon peel as an effective natural adsorbent for beverage clarification.

Worldwide, the application of polymer and nanotechnology within research area of enhanced oil recovery (EOR) has raised remarkably. In nanotechnology, nanofluid is widely useful in reservoirs to rise the sweep efficiency and produce residual oil. The stability of nanoparticles in the nanofluids is most important for their successful application to produce residual oil. It is utmost important to formulate the nanofluid with least settling of nanoparticles under reservoir environment. An laboratorial analysis was performed within the salinity (NaCl 3.0 wt%) to observe the changes with the adding up of aluminum oxide (Al₂O₃) and titanium dioxide (TiO₂) to prepare nanofluid with sodium alginate. In order to completely investigate, an analysis was carried out utilizing XRD, FTIR, SEM, and viscosity investigation of Al₂O₃ and TiO₂. In room-temperature conditions, the effects of sodium alginate concentration (0.30 wt%—0.50 wt%) and Al₂O₃ and TiO₂ concentrations (0.05 wt%—0.40 wt%) in brine solution (NaCl 3.0 wt%) were investigated for the stability of nanoparticles. The stability of nanoparticles was additionally examined using novel ImageJ processing technique with adding noise and generating 3D surface plot. In addition, the viscosity evaluation of experimental results was compared with response surface methodology and ANOVA analysis. The experimental findings mark that TiO₂ possesses better stability due to greater hydroxyl groups (–OH) that can combine with carboxyl group (–COOH) of sodium alginate as compare to experimental results obtained from nanofluid prepared with Al₂O₃ with sodium alginate. The findings from viscosity were confirmed by response surface methodology and ANOVA analysis, and it was discovered that the nanofluid equipped with sodium alginate (0.40 wt%) and TiO₂ (0.35 wt%) with salinity NaCl (3.0 wt%) is stable and constructive for enhancing hydrocarbon production as compare to nanofluid that was prepared with Al₂O₃ under same saline concentration.

A combined crystallographic/computational analysis focused on the supramolecular features of the crystal structure of N,N′-diethyloxamide (NNDO) is discussed in this work. The studied compound was obtained unexpectedly during the synthesis of a series of salts of cyclic oximes derivatives. In the solid state NNDO is stabilized essentially through a strong N–H···O hydrogen bond but Hirshfeld surface analysis and Density Functional Theory (DFT) calculations were carried out to evaluate the strength of the predominant hydrogen bonds observed in the X-ray structure, as well as the secondary C–H···O and C–H···N contacts established between the ethyl groups and the perpendicular dioxamide group. These interactions were further investigated using a combination of Quantum Theory of Atoms in Molecules (QTAIM), Non-Covalent Interaction Plot (NCIplot) and natural bond orbital (NBO) analysis computational tools, and were rationalized using Molecular Electrostatic Potential (MEP) surface, electron localization function (ELF), localized orbital locator (LOL) and Fukui function calculations. The insights gathered in this study enrich the understanding of the factors governing crystal packing in amides and related compounds.

Crystal violet (CV) and methylene blue (MB) are cationic dyes primarily released from textile industry effluents. These dyes are considered carcinogenic and toxic, potentially harming humans, marine life, and the environment. Sporopollenin (Sp) has been investigated as a promising adsorbent for removing dyes from aqueous solutions. In the dye removal experiments, Sp achieved removal efficiencies of 95.48% for CV and 97.40% for MB. These results were obtained under optimal conditions: 0.2 g of Sp, 5 min of contact time, 20 mg L⁻¹ initial dye concentration, 25 °C, and pH 8 for CV; and 0.1 g of Sp, 5 min of contact time, 20 mg L⁻¹ initial dye concentration, 25 °C, and pH 8 for MB. Adsorption kinetics and isotherm analysis indicated that the pseudo-first-order model and the Langmuir isotherm model best described the adsorption processes for CV and MB dyes, respectively. The adsorption of both CV and MB dyes was thermodynamically spontaneous at room temperature, as evidenced by the negative Gibbs free energy (∆G) values of − 3.88 kJ mol⁻¹ and − 0.32 kJ mol⁻¹, respectively. Furthermore, Sp demonstrated excellent reusability and good adsorption performance in the treatment of batik wastewater samples. Green chemistry metrics confirmed that the dye remediation technique using this sorbent is both environmentally friendly and safe for humans. The phytotoxicity assessment showed that Sp-treated CV and MB solutions achieved a 100% germination rate in pea seeds, clearly demonstrating that Sp sorbent could effectively mitigate the toxicity of CV and MB dyes. Hence, Sp represents a sustainable alternative to conventional adsorbents for dye removal from water bodies.

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Keto esters have been reported to exhibit biological activities such as antitumor, antibacterial, and antifungal effects. In the current study, cholinesterase inhibitor potentials of β-keto ester derivatives were evaluated by in vitro enzyme inhibition assays. Among the synthesized compounds, it was determined that while derivative 2l, dimethyl 2-(4-bromobenzoyl) succinate (IC₅₀ of 1.21 µM), showed a strong inhibition effect on acetylcholinesterase (AChE). Most effective molecule on butyrylcholinesterase (BuChE) was 2n, dimethyl 2-([1,1’-biphenyl]-4-carbonyl)succinate, having IC₅₀ as 26.54 µM. The free binding energies of ligands were estimated between − 6.86 kcal/mol and − 5.39 kcal/mol for hAChE receptor. Derivatives indicated estimated free binding energies in the range between − 6.42 kcal/mol and − 7.96 kcal/mol for hBuChE. Besides reactivity descriptors and drug-likeness characters of compounds were analyzed. All derivatives were predicted to have no violation of Lipinski’s rule of five.

Fluoroquinolones (FQs) like ofloxacin (OFL) persist as hazardous water contaminants, driving antibiotic resistance and ecological damage, thus demanding advanced monitoring solutions. To address this challenge, we hypothesized that a novel FF-DES@GOFe₃O₄ composite could enable sensitive, sustainable extraction of OFL via liquid-phase microextraction (LPME). The magnetic sorbent was synthesized and characterized through FT-IR, VSM, and elemental analysis, then optimized using half-fractional factorial design for critical parameters (pH, ferrofluid/solvent volumes, extraction time). The validated method achieved exceptional sensitivity (LOD: 0.006 µg L⁻¹; LOQ: 0.019 µg L⁻¹) across a broad linear range (1–1500 µg L⁻¹, R² = 0.996), with robust recoveries (70.5–110.6%) in environmental waters. These results demonstrate FF-DES@GOFe₃O₄ superior extraction capability and reliability for FQ monitoring, offering an eco-friendly alternative to conventional methods through its reusable design and minimized solvent consumption. The study establishes a foundation for monitoring emerging contaminants while advancing green analytical chemistry principles.

Management of wound infection has remained a significant challenge. Silver nanoparticles (AgNPs) have been identified as a potent antibacterial agent to prevent and reduce infection in wounds. The objective of this study was to examine the impact of improved green synthesis process by Allium iranicum extract. In this regard, AgNPs were synthesized in various pH, temperature, and time conditions to optimize the best situation. Moreover, the physico-chemical characteristics of synthesized AgNPs were assessed using UV–Vis spectroscopy, FTIR, XRD, zeta potential, DLS, FESEM, EDX, and TEM. Furthermore, the biological properties of synthesized AgNPs were evaluated by cell viability assay, blood compatibility assay, and antibacterial performance. The results of this study revealed that the green synthesized AgNPs by Allium iranicum extract resulted in the production of nanoparticles with an average diameter of 11.15 ± 4.198 nm and a relatively uniform distribution. In addition, a significant reduction in toxicity against fibroblasts and a significant decrease in hemolysis rate were observed in all doses in contrast to the control group. Additionally, its distinctive antibacterial characteristics against gram-positive and gram-negative bacteria substantiated its efficacy in wound infections. Altogether, the tailored synthesis of AgNPs may provide a potent biocompatible and antibacterial agent for managing severe wound infections.

The utilization of waste materials for the production of carbonaceous products through thermochemical conversion offers an environmentally sustainable and cost-effective approach for managing industrial and agricultural wastes, while also addressing the global demand for renewable energy sources. This study explores the laboratory-scale pyrolysis characteristics and kinetic behavior of co-pyrolysis of waste Ethylene Propylene Diene Monomer (EPDM) and walnut shell (WS), aiming to contribute to sustainable energy recovery from waste. Pyrolysis was conducted at 500 °C in a N₂ atmosphere with a heating rate of 10 °C/min, resulting in yields of 52.3% and 28.7% for waste EPDM and WS, respectively. A synergistic effect was observed on solid product yields and quality via various analytical methods. Kinetic modeling using Kissinger, KAS, FWO, and Starink methods was performed to determine activation energies and thermodynamic parameters, with average activation energies for WS, waste EPDM, and their blends (wt.%, 1:1) falling within the 137.5–140.8 kJ/mol range across all models. Additionally, an artificial neural network model was developed for process prediction, achieving a high R² (> 0.9999). The study highlights the necessity of simultaneous pyrolysis of biomass and elastomers to optimize energy recovery, mitigate environmental impact, and advance waste-to-energy technologies.

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Polyaniline (PANI) thin films were successfully synthesized via electrochemical deposition on fluorine-doped tin oxide (FTO) substrates using varying concentrations of aniline (0.1-0.5 M) to optimize their performance as supercapacitor electrodes. Structural characterization using X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), and Raman spectroscopy confirmed the formation of PANI, exhibiting characteristic molecular features. Morphological analysis by field-emission scanning electron microscopy (FESEM) revealed significant differences in surface texture with concentration variation. Among all samples, the film deposited at 0.4 M aniline concentration (designated P_0.4) exhibited the most favorable electrochemical behavior, delivering a high specific capacitance of 436.78 mF cm⁻² at a scan rate of 5 mV s⁻¹. Electrochemical impedance spectroscopy (EIS) further demonstrated a low equivalent series resistance (38 Ω) and charge transfer resistance (16 Ω), indicating efficient ion transport and electrical conductivity. These findings highlight the effectiveness of concentration tuning in enhancing the performance of PANI-based thin films, positioning them as promising binder-free electrode materials for high-performance supercapacitor applications.