X-ray Diffraction Research Articles

Impact of low dose of gamma irradiation on thin films of Bismuth Tri-iodide.

Thin films of Bismuth Tri-iodide BiI3 were synthesized on a glass substrate by the thermal vacuum deposition technique. Films were exposed to gamma radiations of two doses 10Gy and 50Gy. Structural and optical properties of films were studied through X-ray Diffraction and UV spectroscopy both before and after the gamma irradiation. The effect of gamma radiations on microstructure parameters i.e. crystallite size and the micro-strain were studied qualitatively and quantitively. The observed increase in crystallite size and decrease in micro-strain is due to localized heating of crystallites which results in the merging of small crystallites and their assembly leading to the formation of larger crystallites as evident from X-ray Diffraction after gamma irradiation. Effect on the optical constants namely refractive index and extinction coefficient for different doses was also enumerated to throw light on the change in optical density of this material on gamma irradiation. It is observed that the refractive index n increases with an increase in the doses of gamma irradiation. The increase in optical density could be attributed either to the displacement of atoms from lattice sites to the interstitial sites or to the self-assembly behavior of the crystallites on irradiation. The absorption coefficient follows Urbach's empirical relation and exhibits exponential dependency on photon energy close to the band edge. Calculating Urbach's energy provides insight into the emergence of localized states at the energy gap's edges.

XRF data-based statistical clustering of ancient ceramic artifacts and analysing provenance with thermo-mineralogical analysis

The chemical composition of a ceramic assemblage 48 sherds from the Museum of Asian Art (MoAA), Universiti Malaya, was determined using X-Ray Fluorescence (XRF) and the statistical analysis of the results was compared with the classification made by the museum curator on the basis of typology. The major objective of this study was to establish a link between the components used to produce Chinese porcelain from Jingdezhen, South China, throughout the different dynasties. A statistical analysis is applied based on 16 major and minor oxides employing hierarchical cluster analysis (HCA), principal component analysis (PCA), biplots, boxplots, and descriptive statistics. Fourier Transform Infrared Spectroscopy (FTIR), X-Ray Diffraction (XRD), and Thermomechanical Analysis (TMA) techniques were used to analyse the material characterization of sherds for classification, resulting in conclusions consistent with provenance and dating. The HCA analysis separated 48 sherds into 5 clusters. Each cluster except cluster 5, lacked of anorthite, which typically forms above temperature 850 °C, indicating that the firing temperature was not exceed 850 °C for clusters 1–4. Similarly, the deformation point for clusters 1–4 were low temperature and high temperature for cluster 5. The observed chemical composition and SiO2/Al2O3 ratio (3.76–4.18) for clusters 1–4 and cluster 5 ratio of 2.92 indicates the Ming and Qing dynasty respectively with origin of Jingdezhen, South China of the examined ceramics. The HCA classification of sherds was based on XRF raw data without combining all experimental techniques like XRD, TMA, and FTIR data. The most representative sherds of each HCA cluster were analyzed thermo-mineralogically. A combination of strong evidence due to material characterization can therefore overcome the hindrance of unreliable sources that cause ambiguity of the sherd's originality and classification.

Unveiling the green synthesis of WO3 nanoparticles by using beetroot (Beta vulgaris) extract for photocatalytic oxidation of rhodamine B.

Tungsten oxide (WO3) nanoparticles (WO3NPs) were prepared using beetroot (Beta vulgaris) extract. The synthesis was optimized by evaluating the effect of pH during the reduction of the WO3 precursor and sintering temperature. Physicochemical characterization of the formed nanoparticles was performed using X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and UV-visible diffuse reflectance UV-visible spectroscopy. Furthermore, the prepared WO3NPs were employed as photocatalyst for rhodamine B removal over the photocatalytic oxidation mechanism. Synthesis optimization revealed that a single phase of WO3NPs obtained by reduction at pH 4 and a sintering temperature of 550°C. XRD and XPS measurements revealed that the single-phase WO3NPs was obtained with a crystallite size of 26.4nm. SEM and transmission electron microscopy (TEM) indicated polymorphic forms, predominantly as nanorods, with a mean particle size of 24nm. The WO3NPs have a band gap energy of 2.9eV, supporting their performance as a photocatalyst. Evaluation of the photocatalytic activities of WO3NPs represents high activity and reusability of the material. A removal efficiency of 99.67% was achieved during 30min of treatment under UV light illumination. A study on the effect of scavengers revealed the important role of hydroxy radicals in the photocatalysis mechanism. WO3NPs can be recycled and reused for photocatalysis, maintaining photoactivity for five cycles.

Top dusted adhesive tape sample preparation method for the X-ray diffraction analysis of small powder sample volumes with the Bragg–Brentano setup

When performing X-ray diffraction (XRD) analysis of small powder sample volumes with the Bragg–Brentano setup, choosing an appropriate sample preparation method is important. This work provides practical information on the conventional top dusted sample preparation method and the top dusted adhesive tape sample preparation method. In the latter, the powder of interest is dusted onto an adhesive tape. Because adhesive tapes contribute to the measured XRD signal as background noise, care must be taken when using a particular adhesive tape. This work assists XRD users in selecting the most suitable adhesive tape for their purpose by providing the diffractograms (Cu Kα1 radiation) of 13 commercially available adhesive tapes used for office and packing applications. In general, tapes with a matte acetate or polyvinyl chloride backing are recommended as they cause a comparatively low background signal without high-intensity reflections.

A rare case of Na/Zn isomorphism in the crystal structure of acentric zincophosphate Na5Zn[Zn(PO4)3

A microporous zincophosphate with the idealized formula Na5Zn[Zn(PO4)3] was obtained through high-temperature hydrothermal synthesis and characterized by scanning electron microscopy, microprobe analysis and X-ray diffraction. The orthorhombic compound, which crystallizes in acentric space group Pna21 with unit-cell parameters a = 12.9901 (2), b = 16.2647 (3), c = 5.2158 (1) Å and Z= 4, is characterized by a new structure type. Each ZnO4 tetrahedron shares all O atoms with four phosphate tetrahedra to form groups of five polyhedra, that are further linked via oxygen-bridging contacts of Zn- and P-centered tetrahedra in chains aligned in the c-axis direction. These one-periodic structural fragments [Zn(PO4)3]7- define the prismatic habitus of the crystals. The negatively charged zincophosphate chains are balanced by Na+ cations, disposed in an open space between the chains, and somewhat `diluted' with Zn2+, Ca2+ and Mn2+ ions as impurities. A rare case of the Na/Zn occupation of one structural site was found in the structure. Theoretical calculations of possible pathways of alkali metal ion migration through the structure and activation energies revealed that the Li-substituted counterpart Li5Zn[Zn(PO4)3] can be considered as a potential solid electrolyte.

Innovative alginate-clay shell and magnetite-gelatin core composite for multifaceted contaminant removal: Cadmium, thiabendazole and bacterial adsorption from aqueous solutions.

In this study, a novel magnetic composite adsorbent with an alginate-chamotte clay outer layer and a gelatin-magnetite core was synthesised for effective contaminant removal from aqueous solutions. The alginate component ensures biocompatibility, chamotte clay enhances adsorption, gelatin provides mechanical strength, and magnetite enables easy recovery of the adsorbent. The composite material was characterised using Fourier-transform infrared, X-ray diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy-energy-dispersive X-ray analysis, micro-computed tomography, Brunauer-Emmett-Teller analysis and dynamic mechanical analysis techniques. Response surface methodology was employed to optimise cadmium and thiabendazole adsorption. Optimal conditions for cadmium removal were achieved at pH7 using 500mg of adsorbent, with a 30-min contact time and a 5mL sample volume. Additionally, thiabendazole adsorption was optimal at pH3, with a 65-min contact time. Thermodynamic and kinetic experiments revealed that both adsorption processes were spontaneous and endothermic and followed a pseudo-second-order model. Cadmium adsorption aligned with Langmuir isotherm , while thiabendazole adsorption followed Freundlich isotherm . The adsorbent also showed high antibacterial efficiency, effectively removing both Gram-positive S. aureus and Gram-negative E. coli, with adsorption capacities of 43.86mgg-1 for cadmium, 5.01mgg-1 for thiabendazole, 2.5×1010CFUg-1 for E. coli and 6.7×1010CFUg-1 for S. aureus. These results highlight the multifunctional potential of the adsorbent for wastewater treatment.

Structural Parameters of CVD Synthesized Ga2O3 Nanostructures from X-ray Diffraction Analysis Derived by Scherrer, Williamson-Hall, Size-Strain Plot and Halder-Wagner Methods- A Comparative Study

Gallium oxide () nanostructures (NSs) have been synthesized by hydrogen-reducing chemical vapor deposition method at various substrate angles. X-ray diffraction (XRD) study confirms the polycrystalline nature of the NSs with monoclinic structure. Here, a series of X-ray peak profile analysis models such as Scherrer method, Monshi-Scherrer (M-S) plot, Williamson-Hall (W-H) plot, Size-Strain plot (S-S-P) and Halder-Wagner (H-W) technique have been utilized to estimate the crystallite size and lattice strain. All the models are evaluated with their merits and demerits in detail, and the structural parameters determined from different models are compared. Among the X-ray peak profile analysis methods, S-S-P method is the most suitable since the data points more accurately fit in this method with the highest average goodness of fit, value. It has also been suggested that the anisotropic strain could have increased and shifted to lower angles crystallographic reflections as the substrate angle was 67.5 .

Characterization of nanosilver antibacterial bacterial cellulose composite membranes coated with montmorillonite and their potential application in food packaging.

Bacterial cellulose (BC) is a natural, renewable polymer material with an ultrafine nanonetwork structure. However, BC has limited applications in food packaging and medical materials because of its lack of antibacterial properties. To expand the applications of BC, a new BC composite membrane was synthesized via an ex situ method. The BC membrane was first immersed in 100 mL of deionized water containing 3 mg of AgNO₃ for 24 h to incorporate silver nanoparticles (AgNPs). The BC-Ag composite was immersed in a 2 wt% montmorillonite (MMT) solution for 24 h to prepare the BC-Ag-MMT composite membrane. The structure and antibacterial properties of the composite were then examined. Fourier transform infrared (FT-IR) spectroscopy, X-ray diffraction (XRD), X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM) and transmission electron microscopy (TEM) confirmed the successful synthesis of the BC-Ag-MMT composite membrane. The results revealed that the addition of AgNPs and MMT resulted in a significant decrease in porosity (13.23 ± 1.12 %), water vapor transmission rate (735.12 ± 12.55 g/(m2·day)), and oxygen permeability (2.28 ± 0.29 g/(s·m2Pa)) while increasing the membrane thickness (0.89 ± 0.08 mm). The incorporation of MMT into BC notably improved the thermal stability of the membrane and further influenced its porosity. The antibacterial activity was evaluated via the inhibition zone method. The BC-Ag-MMT composite membrane exhibited antibacterial activity against Salmonella paratyphi A, Escherichia coli, Staphylococcus aureus, Bacillus subtilis and Salmonella enterica. These findings demonstrated that the BC-Ag-MMT composite membrane possesses exceptional physical and chemical properties, mechanical strength, and antibacterial efficacy. The composite membrane holds significant potential for applications in food packaging.

Assessment of silver-copper co-loaded mesoporous bioactive glass as an advanced pulp-capping material.

To evaluate the multifunctionality of silver-copper co-loaded mesoporous bioactive glass (MBG), with the goal of developing an advanced pulp-capping material. The synthesis of materials was conducted using the sol-gel method, following the approach described in previous studies but with some modifications. The composition included 80 mol% SiO₂, 15 mol% CaO, and 5 mol% P₂O₅, with additional components of 5 mol% silver, 5 mol% copper, or 1 mol% silver combined with 4 mol% copper, designated as Ag5/80S, Cu5/80S, or Ag1Cu4/80S, respectively. Furthermore, crystal phases, surface morphology, and ion-releasing activity were analyzed using X-ray diffraction (XRD), transmission electron microscopy (TEM), and inductively coupled plasma mass spectrometry (ICP-MS), respectively. Human umbilical vein endothelial cells (HUVECs) were employed to assess wound-healing effects, while human dental pulp stem cells (hDPSCs) were utilized to evaluate osteogenic effects. Textural analyses indicated that Ag1Cu4/80S was successfully synthesized using modified procedures, demonstrating comparable ion co-releasing activity. Ag1Cu4/80S exhibited low toxicity and high cell proliferation rates, with a migration rate of 46 %, significantly higher than the <10 % observed in other groups. In terms of osteogenesis, hDPSCs treated with Ag1Cu4/80S displayed enhanced alkaline phosphatase activity, with mineralization levels 1.6-fold greater than those of untreated controls. The synthesis of Ag1Cu4/80S was successfully optimized. This material demonstrated significant wound-healing and comparable osteogenic effects relative to other tested materials, highlighting its potential for dental applications. Ag₁Cu₄/80S demonstrated a comparable effect on osteogenesis, indicating its potential to promote mineralization and suggesting its applicability in dental treatments.

Synthesis of potential adsorbent for removal of malachite green dye using alginate hydrogel nanocomposites.

Hydrogels are highly porous, hydrophilic, insoluble, 3D networks with a large capacity for water absorption. The goal of this research was to formulate sodium alginate/silica (SA/SiO2) hydrogel and hydrogel nanocomposite (SA/SiO2/ZnO-NPs) by impregnating the ZnO-NPs and cross-linking was furnished with siloxane network making use of the sol-gel method. The synthesized hydrogel/hydrogel nanocomposite was analyzed with Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), Zeta-sizer, scanning electron microscopy (SEM), transmission electron microscopy (TEM) and thermo-gravimetric analyzer (TGA). Using the batch adsorption method, the hydrogel/hydrogel nanocomposite was examined for the ability to adsorb malachite green (MG) dye from aqueous media under different conditions like adsorbent dosage, contact time, pH and temperature. MG's maximum removal (97.31%) was achieved by SA/SiO2/ZnO-NPs adsorbent at pH=8; the temperature was recorded as 333K, utilizing 25min at a dose level of 0.09g. Langmuir and Temkin's models were utilized to assess the adsorption mechanism, and the maximum adsorption capacity (qmax) of 227.27mg/g for SA/SiO2 hydrogel and 322.58mg/g for SA/SiO2/ZnO-NPs hydrogel nanocomposite was obtained. At pH8, the optimal adsorption was taken place in 25min. The pseudo-second-order kinetic model deals with the adsorption process, and thermodynamic data reveals the endothermic and spontaneous nature of the adsorption process. The presence of -COOH groups in the synthesized hydrogel/hydrogel nanocomposite improved the cationic dye affinity towards hydrogel/hydrogel nanocomposite through H-bonding and electrostatic interactions. Thus, SA/SiO2 hydrogel and SA/SiO2/ZnO hydrogel nanocomposite could be efficient and promising adsorbents to deal with organic dye pollutants for a sustainable environment. Moreover, addressing the limitations such as SA and ZnO exhibit sensitivity to alterations in pH which could potentially influence the performance in practical scenarios where pH regulation is not maintained.

Development of optoelectronic properties of a novel graphene oxide/copper phthalocyanine composite: Production and photoelectric characteristics of diode

Novel copper (II) phthalocyanine bearing 3-chloro-4-fluorophenoxy (2) and its graphene oxide (GO)-based composites (2a-2f) were synthesized and characterized. The single crystal of the starting material compound (1) was analyzed for the first time using X-ray diffraction in this study. Phthalocyanine composites containing different percentages of graphene oxide by weight (wt.% GO) were prepared. SEM (scanning electron microscopy) results confirmed the interaction between GO and CuPc (2). In this study, the effects of concentration on the optoelectronic and conductivity properties of CuPc (2), as well as the influence of graphene oxide on the optoelectronic properties of CuPc (2) were extensively investigated. Additionally, the surface morphological properties of the phthalocyanine film were analyzed. Finally, an n-Si/CuPc (2)/Al diode was fabricated, and its photoelectric properties were investigated.

Thiol-maleimide click reaction-driven imprinted polymer for chiral resolution of indoprofen.

Indoprofen (INP) comprises two enantiomers, R- and S-, whose high pharmacological efficacy is realized only in the case of the separated enantiomers. A newly synthesized poly(acrylonitrile-co-divinylbenzene) (PANB)-based sorbent with selective affinity to the S-enantiomer of INP was applied to separate INP racemate. The synthesis was performed by suspension polymerization with low-crosslinked PANB microparticles and by reaction of the inserted nitriles with 1-amino-1H-pyrrole-2,5‑dione (Ma-NH2). The cationic maleimide-hydrazidine was then attached to the polymer particles, followed by its loading with anionic S-INP. In the post-crosslinking, ethane-1,2-dithiol (ETH) was used as a crosslinker through a thiol-maleimide click reaction, which attached the ETH to the maleimide groups in Ma-P. Acidic elution released S-INP enantiomers through specific receptor sites formed in the imprinted polymer particles, S-INP-P. Characterization of the polymers was done by Fourier transform infrared spectroscopy (FTIR), nuclear magnetic resonance (13C NMR), and X-ray diffraction (XRD) while the surface morphology of the sorbents was investigated by scanning electron microscope (SEM). Optimum conditions for the enantioselective adsorption indicated that at pH 7, 285 mg/g of S-INP can be extracted. The chiral separation of the INP racemate led to an ee of 85% for R-INP in the first run and 97% for S-INP during elution.

Enhanced oxidative bioleaching for nickel and metal recovery from arsenic ores moves toward efficient and sustainable extraction.

The research focuses on extracting nickel and other valuable elements through oxidative bioleaching from two distinct arsenic-rich ores of varying grades. This process involved utilizing a mix of mesophilic and moderately thermophilic bacteria in shake flasks with different pulp density levels to bio-leach nickeline. Mesophilic bacteria achieved over 99% nickel dissolution from both low- and high-grade ores within 10 and 28 days, respectively, at pulp densities of 0.5% and 1%. In contrast, abiotic control and chemical tests showed significantly lower nickel dissolution rates (approximately 6.9% and 26.1% for low-grade; 10.3% and 45% for high-grade samples). Moderately thermophilic bacteria achieved complete nickel dissolution from the low-grade ore at a 0.5% pulp density, while dissolution from the high-grade ore reached approximately 63%. In comparison, abiotic controls and chemical achieved only 19% and 39% dissolution for the high-grade ore, and 21.9% and 45% for the low-grade ore, respectively. X-ray diffraction (XRD) analysis confirmed the formation of scorodite as a secondary phase due to arsenic solubilization from primary minerals in the presence of iron. Kinetic modelling revealed that the bioleaching of the low-grade ore was predominantly controlled by a mixed reaction mechanism, whereas chemical factors limited the bioleaching rate of the high-grade ore. This research underscores the efficacy of oxidative bioleaching using mixed bacterial cultures and highlights its potential for efficiently extracting nickel and other valuable metals (cobalt and copper) from arsenic-bearing ores under controlled pulp density conditions.

Effects of strain rate on martensitic phase transformation in TRIP assisted multiphase steels studied in-situ with X-ray diffraction

Effects of strain rate on martensitic phase transformation in TRIP assisted multiphase steels studied in-situ with X-ray diffraction

GC/MS analysis and green-synthesis of silver nanoparticles using Senna auriculata flower extract: Antibacterial, antioxidant effects and anticancer effects.

In the present state of nano drug research, the production of herbal nutritionally aided nanoparticles has a broad variety of applications of new non side effect medical medications, as long as they are founded with environmentally acceptable methods. Silver nanoparticles in the form of phytochemicals from traditional herbal remedies, specifically the flower of senna auriculata, have been produced. The green synthesized silver nanoparticles were subsequently characterized by UV-Visible spectroscopy, Transmission electron microscopy, Fourier transform infrared spectroscopy, X-ray diffraction and Thermo gravity analysis. In the current study on the green synthesis approach, one of the best candidates, Ag nanoparticles act as a potential agent to investigate the antibacterial activity by a well diffusion method. The green synthesized AgNPs had the highest significant antibacterial activity against Gram-negative bacteria E. coli at 100μg/mL, as well as, the AgNPs exhibited great inhibitory effects on DPPH radicals and their antioxidant properties were favorably comparable to the antioxidant outcomes of ascorbic acid. Furthermore, at 100μg/mL concentration, the S. auriculata silver nanoparticles showed substantial cytotoxic effects against human breast cancer MCF-7cell lines when compared to their effect on the normal cell line tested. The GC-MS analysis of the S. auriculata extract showed that 55 bioactive phytochemical compounds, which may be of use to the synthesis of AgNPs. Hence, the green synthesized silver nanoparticles from flower extract S. auriculata can be employed for biomedical applications.

Design of magnetic polyethyleneimine-fluorescein isothiocyanate composites toward efficient enrichment of phosphopeptides.

Phosphoproteins maintain the normal metabolic activity of the organisms. Direct phosphopeptides detection is difficult to be realized by mass spectroscopy (MS) due to the low ionization efficiency, low abundance of phosphopeptides and interferences of complicated biological fluids. In the present work, a magnetic composite material was prepared by combining polyethyleneimine (PEI) and fluorescein isothiocyanate (FITC) focusing on phosphopeptides enrichment. Fourier-transform infrared spectroscopy, thermogravimetry analysis, X-ray photoemission spectroscopy, X-ray diffraction and UV-vis spectrometry measurement results confirmed the successful synthesis of Fe3O4@PEI@FITC material. FITC was facilely connected with PEI, and the two motifs endowed the efficient enrichment capacity of phosphopeptides by simple regulation of pH. The Fe3O4@PEI@FITC material was applied to the detection of phosphopeptides from real samples, implying that it can serve as an applicable platform for phosphoproteomics analysis.

A self-designed pyrolysis-gasification-combustion pilot plant for rural solid waste disposal: The elucidation of emission factors

The research group developed a pyrolysis-gasification-combustion pilot plant (PGCP) to treat rural solid waste (RSW). Based on the study of previous operating conditions, this study further explored the characteristics of potential secondary pollutants in the plant, such as slag, fly ash and flue gas. In the present study, X-ray fluorescence (XRF), X-ray diffraction (XRD) and scanning electron microscope (SEM) were used to analyze slag and fly ash. Besides, the leaching toxicity, content and morphology distribution of heavy metals (e.g., Cu, Pb, Cd, Zn and Cr) in the slag of PGCP were also studied as well as the emission characteristics of various pollutants in flue gas. Results show that slag mainly contains CaCO3 and SiO2, while CaCO3 is mainly contained in fly ash. Moreover, the leaching toxicity of heavy metals in the slag did not exceed the limit value of the standard in China. The present study could provide technical support and data for optimizing the operation of plant-scale pyrolysis of RSW.

Excellent Laccase Mimic Activity of Cu-Melamine and Its Applications in the Degradation of Congo Red.

Copper-based nanozyme has shown the superior in the oxidase-like activities due to its electron transfer ability between the Cu(I) and Cu(II) sites during the catalytic reactions. Herein, a Cu(I)-MOF (Cu-Mel) was readily synthesized by a traditional hydrothermal process using the precursors of Cu+ and melamine, which was then used in the laccase-like catalytic reactions for the first time. Some means, such as X-ray diffraction (XRD), Scanning electron microscope (SEM), Fourier transform infrared spectroscopy (FT-IR), and X-ray photoelectron spectroscopy (XPS), were employed to character the microstructure of the Cu-Mel. The catalytic oxidation of the 4-aminoantipyrine (4-AP) and 2,4-dichlorophenol (2,4-DP) was adopted to evaluate the laccase-like catalytic ability of the resulting Cu-Mel. The catalytic conditions including the temperatures, the presence of alcohols, and the ionic concentrations were varied to optimize the laccase-like activities, based on that, the highest laccase-like catalytic activity is presented with a higher maximum reaction rate (Vmax). The good storage stability is also presented by the Cu-Mel. The Cu-Mel was utilized in the degradation of Congo red, showing a good degradation efficiency. These findings facilitate the development of the laccase mimics and serve as a foundation for the design and applications of Cu-MOFs in the nanozyme realm.

Synthesis, single crystal investigations, DFT studies, biological activities, DNA cytotoxicity and molecular docking studies of copper(II) complex derived from the new o-vanillin Schiff base ligand

A novel Schiff base derivative, (E)-N’-(2-hydroxy-3-methoxybenzylidene)-2-phenylacetohydrazide (HMPH, H2L), and its Cu(II) complex were synthesized through the direct condensation of o-vanillin with phenylacetichydrazide in ethanol under reflux conditions. The synthesized ligand was identified usingelemental analysis, Fourier transform infrared (FTIR) and ultraviolet–visible (UV–Vis.) spectroscopy. The structures of HMPH (C16H16N2O3)2 and its Cu(II) complex [Cu(L)(H2O)]·H2O (C16H16N2CuO4·H2O) were analysed by single crystal X-ray diffraction technique. The X-ray diffraction results showed that HMPH crystallised in an orthorhombic Pca21 space group with a Z value of 8, while [Cu(L)(H2O)]·H2O crystallised in a monoclinic C 2/c space group with the same z value. The Cu(II) ion is coordinated to the acetohydrazide ligands via hydrazone nitrogen, aceto oxygen (N(2) and O(1)) and hydroxyl O(2) atoms. In addition to the single crystal structures of HMPH and [Cu(L)(H2O)]·H2O, the optimised molecular structures, molecular electrostatic potential meps, molecular orbital energy values, and interactions between DNA bases and molecular structures are determined by DFT/B3LYP/6-311G(d, p) for HMPH and DFT/B3LYP/LanL2DZ for [Cu(L)(H2O)]·H2O. The copper complex was found to be more potent than the organic ligand in terms of antimicrobial activity, with a strong anti-biofilm effect even at low MIC values. The cytotoxicity of the synthesized compounds was investigated on MDA-MB-231 cell lines. The [Cu(L)(H2O)]·H2O complex was found to be more lethal than the HMPH ligand. Furthermore, molecular docking studies of HMPH and [Cu(L)(H2O)]·H2O with P. aeruginosa ATCC27853 (PDB ID: 6P8U) were presented to explain the observed antibacterial activity and the mechanism-of-action.

Physical properties of ultrasonic assisted MWCNT/Ni0.5Co0.5Pr0.2Fe1.8O4 nanocomposites for future energy storage applications

The demand for materials with superior magnetic and dielectric properties is critical for the advancement of high-performance electronic and magnetic devices. In response to this need, Ni0.5Co0.5Pr0.2Fe1.8O4 (NiCoPrFeO) nanoparticles were synthesized using the sol–gel auto-combustion technique, known for its simplicity and versatility. To enhance the functional properties of these nanoparticles, multiwalled carbon nanotubes (MWCNTs) were incorporated, recognized for their high electrical conductivity and low density, to create a novel nanocomposite. The structural and physical properties of the prepared NiCoPrFeO/MWCNTs nanocomposites were characterized using X-ray diffraction (XRD), transmission electron microscopy (TEM), Fourier transform infrared spectroscopy (FTIR), vibrating sample magnetometry (VSM), and Impedance Analysis. XRD confirmed the successful formation of the nanocomposite NiCoPrFeO/MWCNTs. TEM provided detailed insights into particle size to be around 18.553 and the interactions between the nanoparticles and MWCNTs. FTIR spectra indicated the presence of absorption bands ‘ν1′ and ‘ν2′ to be around 545 and 415 cm−1 which is characteristic of the cubic spinel structure. The addition of MWCNTs significantly improved the magnetic properties of the nanocomposite, with higher MWCNT concentrations leading to stronger magnetization, as shown by VSM analysis the values of Mr, Ms and Hc were found between 1.41 to 4.79 emu/g, 16.67 to 24.35 emu/g and 204.29 to 569.77 Oe, respectively. The dielectric properties, including dielectric constant, dielectric loss, loss tangent, and AC conductivity, exhibited notable improvements with increasing MWCNT content across varying frequencies. These results suggest that NiCoPrFeO/MWCNTs nanocomposites could be a promising solution for improving materials used in electronic and magnetic devices, leading to more efficient and advanced technologies.