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Herein, a magnetic nanocomposite is synthesized using ZIF-8, g-C3N4, and MnFe2O4 (g-C3N4/ZIF-8/MnFe2O4) as photocatalyst for the tetracycline hydrochloride photodegradation. Characterization of the nanocomposite was verified with various methods containing XRD, FT-IR, FE-SEM, TEM, EDS, elemental mapping, DRS, PL, and EIS. Then, its application as photocatalysts for the tetracycline hydrochloride degradation is studied under visible light illumination. Using this photocatalyst, after 60 min, the conversion of tetracycline hydrochloride, is measured to be 98.8%. Also, average apparent reaction rate constant of photodegradation of tetracycline hydrochloride by g-C3N4/ZIF-8/MnFe2O4 nanocomposite was 9.7, 12.1, 15.6, 3.1, 3.7, and 4.8 times those of g-C3N4, ZIF-8, MnFe2O4, g-C3N4/ZIF-8, g-C3N4/MnFe2O4, and ZIF-8/MnFe2O4, respectively. In the radical scavenger, and ESR experiments, ˙OH, and h+ were exhibited to be major species in the photocatalytic degradation process. Furthermore, we proposed a mechanism for the degradation of tetracycline hydrochloride by g-C3N4/ZIF-8/MnFe2O4 nanocomposite. [ABSTRACT FROM AUTHOR]

In this project, we have studied the possibility of using the C2N Monolayer (ML) for sensing and adsorption of several chlorofluorocarbon (CFC) derivatives from the gaseous environment. The density functional theory (DFT) approach was applied to optimize the geometrical structures of the isolated C2N ML and its complexes with of CH3F, CH2F2, CHF3, CH3Cl, CH2Cl2, CHCl3, and CF2Cl2 air pollutants gases. The results of the thermodynamics of adsorption indicated that C2N ML could adsorb all of the considered CFCs except CF2Cl2. Also, the recovery time calculations showed that in all cases (from CHF3 with the recovery time of 3.45(10− 4) s to CF2Cl2 with the recovery time of 9.47(10− 12) s) the C2N ML is a good recoverable sorbent. The results of the conductivity calculations indicate that the presence of CH3F, and CH3Cl increase the σ value for the isolated C2N ML from 1.94(10− 29) S m− 1 to 3.16(10− 29) S m− 1, and 3.07(10− 29) S m− 1, respectively. Thus, C2N ML is able to sence the presence of the mentioned CFCs. [ABSTRACT FROM AUTHOR]

Accurate estimation of interfacial tension (IFT) between nitrogen and crude oil during nitrogen-based gas injection into oil reservoirs is imperative. The previous research works dealing with prediction of IFT of oil and nitrogen systems consider synthetic oil samples such n-alkanes. In this work, we aim to utilize eight machine learning methods of Decision Tree (DT), AdaBoost (AB), Random Forest (RF), K-nearest Neighbors (KNN), Ensemble Learning (EL), Support Vector Machine (SVM), Convolutional Neural Network (CNN) and Multilayer Perceptron Artificial Neural Network (MLP-ANN) to construct data-driven intelligent models to predict crude oil – nitrogen IFT based upon experimental data of real crude oils samples encountered in underground oil reservoirs. Several statistical indices and graphical approaches are used as accuracy performance indicators. The results show that virtually all the gathered datapoints are suitable for the purpose of model development. The sensitivity analysis indicated that pressure, temperature and crude oil API all negatively affect the IFT, with pressure being the most effective factor. The evaluation study proved that Random Forest is the most accurate developed intelligent model as it was characterized with acceptable R-squared (0.959), mean square error (1.65), average absolute relative error (6.85%) of unseen test datapoints as well as with correct trend prediction of IFT with regard to all input parameters of pressure, temperature and crude oil API. The developed model can be considered an accurate an easy-to-use tool for the prediction of crude oil/N2 IFT values for enhance oil recovery study optimization and upstream reservoir investigations. [ABSTRACT FROM AUTHOR]

This work explores the sensing capabilities of Cr and Cu modified WS2 nanosheets in detecting desflurane (C3H2F6O) molecule to search for the most efficient sensing nanomaterials. Adsorption of C3H2F6O molecule on the pristine and Cr/Cu modified WS2 nanosheets was studied using the density functional theory calculations. Desflurane was adsorbed from both oxygen and Fluorine active sites after the adsorption structures were fully optimized. The relaxed configurations were utilized for calculating geometrical and electronic properties such as adsorption energies, projected density of states and band structures. The negative adsorption energies indicated the stable adsorption of desflurane on the Cr and Cu modified WS2 nanosheets. The results also indicated that desflurane adsorption did not change the electronic properties of Cr and Cu modified WS2 considerably, except for some changes in the band gap interval. Based on spin-polarized calculations, both Cr and Cu modified WS2 monolayers magnetic and semiconducting properties. These findings suggested that Cr and Cu modified WS2 nanostructures are brilliant candidates for sensing C3H2F6O molecules. [ABSTRACT FROM AUTHOR]

The density functional theory calculations were conducted to explore the impacts of the incorporation of the Au metals on the adsorption capabilities of MoTe2 toward thiol based S containing molecules. The most favorable positioning of Au atom is on the hollow site of MoTe2 above three Te atoms, which gives rise to the coordination between Au and Se atoms. Most of the adsorption events focus on the substantial interaction between the S atom of considered organic molecules and the surface Au atom, which are fully described and interpreted based on the charge density and density of states plots. Thus, the favorite adsorption model for all the organic molecules is the adsorption based on strong Au-S mutual interactions. The primary aim in this work is to develop a theoretical basis to expose the potential talents of Au-MoTe2 based nanosheets for use in smart sensors of thiol based organic molecules. [ABSTRACT FROM AUTHOR]

The abilities of Si50, C50, B25P25, Fe-Si50, Fe-C50, Fe-B25P25 to deliver the Procarbazine are investigated. The thermodynamic parameters of interactions of Procarbazine with Si50, C50, B25P25, Fe-Si50, Fe-C50, Fe-B25P25 nanocages are examined. The ΔGadsorption of Procarbazine on silicon and carbon nanocages are calculated by computational models to propose the nanocages with high capacity to adsorb the Procarbazine. Results have shown that the Si50, C50, B25P25, Fe-Si50, Fe-C50, Fe-B25P25 nanocages are stable nanostructures from thermodynamic viewpoint. The ΔGadsorption values of Si50-Procarbazine, C50-Procarbazine, B25P25-Procarbazine, Fe-Si50-Procarbazine, Fe-C50-Procarbazine and Fe-B25P25-Procarbazine are -3.04, -3.15, -3.29, -3.77, -3.90 and -4.00 eV. The Fe-B25P25 has suitable capacity to deliver the Procarbazine. The metals can improve the recovery times of Procarbazine on silicon and carbon nanocages. The ΔGadsorption value of Fe-B25P25-Procarbazine is higher than Fe-C50 for delivering the Procarbazine. The Fe-B25P25 is suggested as acceptable material to deliver the Procarbazine. [ABSTRACT FROM AUTHOR]

Hepatocellular carcinoma (HCC) continues to pose a global health concern, necessitating the exploration of innovative therapeutic approaches. In the recent decade, targeting tumor stroma consisting of extracellular matrix (ECM), immune cells, vascular system, hypoxia, and also suppressive mechanisms in HCC has attracted interest in repressing tumor growth and metastasis. Phytochemicals have attained considerable attention because of their manifold biological effects and high capacity for anticancer activities. These chemical agents have shown the capability to modulate different cells and secretions within the stroma of malignancies. In recent years, the development of nanoformulations has further enhanced the therapeutic potential of phytochemicals by improving their solubility, bioavailability, and targeted delivery to tumor tissues. This review aims to provide an encyclopedic overview of the potential of phytochemicals and their nanoformulations as promising therapeutic strategies for targeting HCC. The review initially highlights the broad array of phytochemicals exhibiting potent anticancer properties, including flavonoids, alkaloids, terpenoids, and phenolic compounds, among others. Then, the nanoformulations and modification of these agents will be reviewed. Finally, we will review the latest experiments that have examined the modulation of HCC using adjuvant phytochemicals and their nanoformulations. Summary: Hepatocellular carcinoma is one of the most challenging malignancies in the world. On the other hand, treatment with different modalities is associated with resistance to therapy. In recent years, cancer researchers have focused on the different cells and targets in the tumor microenvironment for overcoming tumor resistance and enhancing response to therapy. This study focusses on different cells and interactions among cells within hepatocellular carcinoma. Then, we explain how some phytochemicals and their nanoformulations can interact with hepatocellular carcinoma microenvironment in favor of tumor suppression. The findings by this review can suggest that these agents can be utilized in combination with different modalities such as chemotherapy, radiotherapy, and immunotherapy for better suppression of hepatocellular carcinoma. [ABSTRACT FROM AUTHOR]

This manuscript presents the ultrasound-assisted synthesis of 4H-furo[3,4-b]pyran derivatives using a novel catalyst composed of an Fe3O4-supported Schiff base-Ni(II) complex. The incorporation of ultrasound technology significantly enhances the efficiency and yields of the reaction, highlighting a green chemistry approach to synthesizing these biologically significant compounds. The synthesized derivatives were characterized using various spectroscopic techniques to confirm their structural integrity and purity. Furthermore, the catalytic performance of the Fe3O4-supported complex was evaluated, demonstrating its effectiveness in promoting the reaction under mild conditions. This study not only highlights the potential of ultrasound-assisted methodologies in organic synthesis and emphasizes the usefulness of metal–organic frameworks in catalysis, paving the way for further exploration of sustainable synthetic strategies for complex organic molecules. [ABSTRACT FROM AUTHOR]

This study proposes day-ahead power scheduling for electrical systems in off-grid mode, emphasizing consumer involvement. Bi-Demand Side Management (DSM) approaches like strategic conversion and demand shifting are proposed for consumer involvement. Multiple objectives are modelled to voltage profile improvement and reduce the operation energy cost. The non-dominated solutions of the voltage of buses and operation energy cost are generated by enhanced epsilon-constraint technique, simultaneously. The General Algebraic Modeling System (GAMS) software is proposed for solving optimization problems. A combination of decision-making methods like weight sum and fuzzy procedures are implemented for finding optimal solution non-dominated solutions. The proposed method’s effectiveness is confirmed through numerical simulations carried out on several case studies that utilize the 33-bus electrical system. The findings illustrate the substantial effectiveness of demand-side participation in improving power dispatch and the optimal rate of multiple objectives. By using DSM, operation cost is reduced by 21.58% and the voltage index is improved by 13.36% than the lack of implementing DSM.

This study presents the synthesis and characterization of a novel nano‐magnetic catalyst, Fe3O4@SiO2‐APA‐amide/imid‐NiCl2, designed for the efficient production of 4H‐pyrimido[2,1‐b]benzothiazole derivatives under environmentally friendly, solvent‐free conditions. The catalyst combines magnetic Fe3O4 nanoparticles with a silica shell and functionalized amide and imidazole groups, which enhance its catalytic activity and stability. By optimizing the reaction conditions, we achieved high yields of the target compounds while minimizing the environmental impact. The catalyst's magnetic properties facilitate easy separation and recovery, making it an attractive option for sustainable organic synthesis. The successful synthesis of the catalyst was confirmed through comprehensive characterization techniques, including X‐ray diffraction (XRD), Fourier‐transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). The results demonstrate that Fe3O4@SiO2‐APA‐amide/imid‐NiCl2 is a highly effective and reusable catalyst for the environmentally friendly synthesis of biologically relevant pyrimido[2,1‐b]benzothiazole derivatives, contributing to the advancement of green methodologies in organic chemistry. [ABSTRACT FROM AUTHOR]

A highly sensitive, portable, rapid, and accurate colorimetric sensing method is presented. It is based upon exfoliated g-C3N4 nanosheets (E–g-C3N4 NSs), having peroxidase nanozyme-like properties. The as-prepared catalyst (E–g-C3N4 NSs) tends to oxidize the colorless tetramethyl-benzidine (TMB) into oxidized-TMB in the presence of hydrogen peroxide (H2O2) generating a dark blue color and corresponding ultraviolet visible-spectral changes following a Michaelis–Menten kinetic. The prepared colorimetric sensor exhibited response within the range 0.001–0.450 μM having R2 value of 0.999 and a detective limit (LOD) of 0.15 ± 0.04 nM. Furthermore, the sensor also displayed outstanding selectivity, ample stability (10 weeks), and excellent practicability in real sample applications. All these outstanding properties were highly attributed to the large surface area with exposed actives sites, high surface energy, and large conductive structure of E–g-C3N4 NSs. For comparison of the catalytic study, we have also explored the sensing mechanism of B-g-C3N4, using the same optimized experimental conditions. Resultantly, we concluded that the proposed sensor (E–g-C3N4 NSs) will gain considerable attention for on-site environmental and health monitoring in future endeavor. [ABSTRACT FROM AUTHOR]

Plant-derived carbon dots (P-CDs) are gaining attention in environmental remediation due to their cost-effectiveness, availability, and lower toxicity compared with chemically synthesized carbon dots. This review comprehensively examines the recent advancements in the synthesis and application of P-CDs, with a particular emphasis on their efficacy in the sensing of heavy metals, which are among the most pervasive environmental contaminants. A detailed comparative analysis is presented by evaluating the performance of P-CDs against their chemically synthesized counterparts based on key parameters, such as optimal operating conditions and detection limits. Furthermore, sensing the potential of P-CDs towards every heavy metal ion has been discussed with in-depth mechanistic insights. Additionally, this review explores the industrial applications and future directions of P-CDs. This review provides a comprehensive analysis of -P-CDs for heavy metal sensing, aiming to enhance their sensitivity and selectivity toward heavy metal ions. [ABSTRACT FROM AUTHOR]

Here, the capacities of S-C48, S-C-nanotube, S-B24N24 and S-BN-nanotube in Mg-ion and Na-ion batteries are investigated. The Ecohesive of Si48, C48, S-C48, B24N24, S-B24N24, CNT(7, 0), S-CNT(7, 0), BNNT(7, 0) and S-BNNT(7, 0) are -5.86, -5.98, -6.24, -6.35, -6.47, -6.60, -6.88 and -7.01 eV in gas phase. The electrochemical parameters of Si48, C48, C-nanotube, B24N24, BN-nanotube, S-C48, S-C-nanotube, S-B24N24 and S-BN-nanotube in batteries are calculated. The Vcell and Ctheory of Si48, C48, CNT, B24N24, BNNT, S-C48, S-CNT, S-B24N24 and S-BNNT in Mg-ion batteries are higher than Na-ion batteries. Results demonstrated that the Vcell and Ctheory of C48, S-C48, B24N24, S-B24N24, CNT(7, 0), S-CNT(7, 0), BNNT(7, 0) and S-BNNT(7, 0) in batteries are higher than corresponding values of Si-nanotubes, C-nanocages and Si-nanocages, C-nanotubes, C-nanocages and BN-nanocages and BN-nanotubes. Results indicated that the S-C48, S-B24N24, S-CNT(7, 0) and S-BNNT(7, 0) have acceptable capacities in metal-ion batteries. Finally, the S-Si48, S-BNNT(7, 0) and S-CNT(7, 0) are proposed to utilize in batteries. [ABSTRACT FROM AUTHOR]