Ray Diffraction Research Articles

Pozzolanic Metakaolin Reactions: Stoichiometric and Kinetic Modeling

In the pursue of environmentally-friendly binders for the construction industry, metakaolin (MK) has emerged as promising material, with its hardening performance primarily driven by pozzolanic reactions. However, in systems containing MK and calcium hydroxide (CH), transformation reactions from metastable to stable phases, particularly in excessive CH conditions, can adversely affect material properties. To anticipate these processes, this study introduces a stoichiometry-based reaction modeling approach for pozzolanic MK reactions, encompassing both short-term kinetics and long-term transformation processes. The primary pozzolanic reactions of MK are briefly outlined, highlighting two sequential, partially overlapping reactions forming C4AH13 and C2ASH8. Short-term reaction kinetics are modeled using isothermal calorimetry measurements and deconvoluting the two reaction peaks. The model is in good agreement with experimental quantitative X–ray diffraction (qXRD), thermogravimetric analysis (TGA) and helium pycnometer (density, i.e. solid volume) results. Model limitations are discussed based on qualitative scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM/EDX) analysis. Leveraging the proposed model, the temperature dependency of pozzolanic MK reactions is analyzed, revealing an activation energy for the primary reaction of 84 kJ/mol. The model is intended to lay a foundation for designing innovative binder systems based on metakaolin, while paving the way for sustainable construction in the future.

Wall mosaics of Thessaloniki: A comparative study of the brown tesserae

AbstractThe present study focuses on the archaeometric investigation of 10 brown tesserae belonging to Early Christian/Byzantine wall mosaics of three monuments of Thessaloniki, inscribed on the World Heritage List of UNESCO: Rotunda, St. Sophia, and St. Demetrios. The tesserae were analyzed via optical microscopy (OM), scanning electron microscopy‐energy dispersive spectroscopy (SEM‐EDS), X‐ray diffraction (XRD), and UV‐Vis reflectance spectroscopy to define their composition and technological characteristics. Nine of the tesserae are made of silica glass while one tessera is made of a siliceous rock. The majority of the glass tesserae, despite the chronological distance of the monuments they were collected from, present similar technological features, base glass composition, colorants, and opacifiers. Metallic copper is the main element responsible for the brown color in relation to iron which serves as a reducing agent. Opacification is attributed to tin compounds.

Microstructure and electrochemical performance of plasma sprayed Fe45Mn35Co10Cr10 high−entropy alloy coating in different corrosive solutions

A Fe45Mn35Co10Cr10 high−entropy alloy coating was prepared on Ti6Al4V alloy by plasma spraying. The microstructure, chemical elements and phases of obtained coating were analyzed using a scanning electron microscope, energy dispersive spectrometer and X−ray diffraction, respectively. The electrochemical performances in 0.1 M H2SO4, 0.1 M NaOH and 3.5 % NaCl solutions were investigated using an electrochemical workstation, and the corrosion model was also established to reveal the corrosion mechanism. The results show that the HEA coating is composed of face−centered cubic, FeCr2O4, MnCr2O4 and MnO phases, which forms the mechanical bonding with the substrate. The HEA coating has the lowest corrosion current density icorr, highest polarization resistance Rpo and largest charge transfer resistance Rct in 0.1 M H2SO4 solution, exhibiting the highest electrochemical corrosion resistance. The corrosion mechanism of HEA coating is pitting corrosion, which is attributed to the formed stable corrosion products.

Regeneration and mass transfer simulation for remazol brilliant violet dye adsorption by pineapple peel–based adsorbent

The successful preparation of pineapple peel activated carbon (PineAC) using a low–cost and environmentally friendly method presented a promising alternative for the utilization of pineapple peel (PineP) waste. The remarkable regeneration capability of PineAC significantly enhances its possible reusable adsorbent for the effective Remazol Brilliant Violet 5 R (RBV 5 R) dye adsorption. The Polymath software was employed to gain deeper insights into the mass transfer process and optimize the adsorption kinetics. PineAC's performance was investigated using characterization techniques such as surface analyzer, Energy Dispersive X–ray (EDX), Fourier Transform Infrared (FTIR) spectroscopy, and X–Ray Diffraction (XRD) analysis. The optimal conditions for the adsorption of PineAC–RBV 5 R dye were at 60°C, in an acidic medium, and at 300 mg/L. The Langmuir isotherm model successfully described the monolayer behaviour of RBV 5 R dye adsorption onto PineAC at 30 and 45°C. In contrast, the Freundlich isotherm model was applicable at 60°C. The PineAC–RBV 5 R dye exhibited a maximum adsorption capacity (qmax) of 66.300 mg/g. The kinetic data demonstrated excellent agreement with the Polymath Mass Transfer (PMT) model, successfully capturing adsorption behavior. The rate constant, kPTM, displayed an increasing trend as the RBV 5 R initial concentration rose from 25 mg/L to 300 mg/L. Furthermore, the PMT model accurately predicted the adsorption surface area, aPMT, to be 466.6560 m2/g, closely matching the actual mesopores surface area of 547.8500 m2/g. This remarkable accuracy highlights the reliability and robustness of the PMT model in describing the adsorption process. PineAC–RBV 5 R dye adsorption exhibited consistent thermodynamic behaviour characterized by endothermic adsorption (ΔH°=28.49 kJ/mol), a physisorption mechanism (Ea=24.02 kJ/mol), and spontaneity (ΔG°=10.74 kJ/mol). The potential mechanisms involved in the PineAC–RBV 5 R dye adsorption included n–π interactions, hydrogen bonding, and π–π interactions. The regeneration effectiveness of PineAC–RBV 5 R dye adsorption was 72.30% for the third cycle without causing any surface morphological alterations in agreement with SEM images and EDX spectra. Investigating the adsorption mechanisms and the potential for further functionalization of PineAC could provide opportunities for enhanced performance and expanded applications in sustainable wastewater treatment.

Penicillium oxalicum-mediated the green synthesis of silica nanoparticles: characterization and environmental applications

AbstractIn terms of biocompatibility, environmental friendliness, scalability, and cost-effectiveness, green nanoparticle (NP) synthesis is a modern area of nanotechnology that performs better than physical and chemical methods. The utilization of endophytic Penicillium oxalicum for the biogenesis of silica nanoparticles is the goal of the current work. The structural and optical properties of the fungal produced silica nanoparticles were investigated utilizing transmission electron microscopy (TEM), fourier transform infrared spectroscopy (FTIR), x ray diffraction (XRD) and dynamic light scattering (DLS). All of the investigated parameters and their interactions were found to have a significant effect on the crystallite size, according to the results. The average diameter size of the biosynthesized SiO2-NPs was ranged between 20 -50 nm. The size of the biosynthesized SiO2-NPs was 28.7 nm, and their crystalline nature was confirmed by XRD, according to characterization results. A surface plasmon resonance spectrum of silica nanoparticles was obtained at 280 nm. Under UV light, Ribazol black b and Crystal violet dyes were photocatalytically degraded utilizing biosynthesized SiO2 nanoparticles. The highest decolorization percentage of Crystal violet and Ribazol black b was 94.1% ± 1.2% and 85.1% ± 0.93%, respectively after 90 and 120 min, for both crystal violet and Ribazol black b of incubation at 50.0 mg mL─1 of SiO2 nanoparticles. Furthermore, SiO2-NPs were successfully used more than once for biodegradation and that was regarded as its efficacy. Silica nanoparticles were used to remove Co, Pb, Cd, and Zn with percentages of 99.9% ± 1.2%, 99.9% ± 1.3%, 99.9% ± 1.3%, and 99.4% ± 1.4%, respectively. The phytotoxicity test was investigated by using Zea mays L seed which the root length increases to (28 ± 0.35) and (21 ± 0.51) cm, respectively when subjected tothe treated CV and Ribazole black b effluent... In conclusion, endophytic Penicillium oxalicum was used to successfully biosynthesize SiO2-NPs, which showed, phytotoxicity, heavy metal bioremediation, and photocatalytic activity against CV and Ribazol black b dye.

Seismic Reprocessing Overcomes Uncertainty in Offshore Egyptian Field

_ This article, written by JPT Technology Editor Chris Carpenter, contains highlights of paper SPE 214066, “Seismic Reprocessing Leads to New Breakthroughs—A Successful Case in the ASH Field, AG Basin in Egypt,” by Mohamed Elokr and Ahmed Lotfy, Kuwait Energy Egypt, and Wei Xing, United Energy Group, et al. The paper has not been peer reviewed. _ The ASH oil field is in the eastern portion of the AG Basin in Egypt. The Lower Cretaceous Alam El Bueib is the main oil-producing formation. Because of the high heterogeneity of the Abu Roash succession, in addition to the influence of thick limestone of the Upper Cretaceous and the influence of multiple complex faults, the quality of seismic data is very poor, requiring seismic reprocessing. Two key techniques were used to achieve the goal: New vertical seismic profile (VSP) well data were acquired to adjust the velocity model, and common reflection angle migration (CRAM) prestack depth migration (PSDM) was used for reprocessing. Introduction The ASH field produces oil from the Aptian Lower Cretaceous reservoir. The ASH structure is interpreted as an elongated east-northeast/west-southwest anticline with intensive breaching on the downthrown side of northwest/southeast to west-northwest/east-southeast-oriented normal faults with obvious signature of synsedimentary activities. The entire area was subject to a series of tectonic events affecting the Western Desert, which led to a complex fault regime clearly recognized in the ASH structure by a series of horizontal displacement across the northwest/southeast faults. Strike/slip to oblique-slip faults also are observed from thicknesses of the cretaceous formations, creating significant difficulty in fault definition. The 3D seismic data acquired in 2007 suffered from losing amplitude of the Lower Cretaceous and deep Jurassic reflectors because of the complex structure. The strong carbonate markers disappear north of the field, where high, dense fault intersection is present closing from the main bounding fault. Loss of seismic amplitude could have severe effects on of the future economics of the field. The seismic survey was reprocessed two times without significant enhancement of the fault imaging. PSDM was run without velocity control, resulting in an uncertain velocity model with inaccurate fault imaging and a mismatching between actual and prognosed depths of the drilled wells of greater than 50 m. This contradiction in reservoir mapping meant that the northern portion of the field remained unexplored. Acquiring VSP in the recently drilled well encouraged reprocessing of the 3D seismic survey using well velocity as a control point in adjusting the seismic velocity model, and application of CRAM technology to improve fault imaging and appraise the uncertain area of the ASH field. CRAM Methodology CRAM was developed as a type of beam migration. Asymptotic ray tracing is performed, assuming that one-way diffraction rays from the subsurface image point to the surface sources and receivers. The takeoff angles from the image point are measured around a given local normal to a background reflection surface for each source ray and receiver ray. A system of source and receiver ray pairs is formed, and the recorded seismic data can be mapped into a local angle domain based on the reflection angles at the subsurface image points.​​​​

Adsorption mechanism of Cd2+ on microbial inoculant and its potential for remediation Cd–polluted farmland soils

The adsorption characteristics and mechanism of Cd2+ on microbial inoculant (MI) mainly composed of Bacillus subtilis, Bacillus thuringiensis and Bacillus amyloliquefaciens, and its potential for remediation Cd polluted soils through batch adsorption and soil incubation experiments. It was found that the Freundlich isotherm model and the pseudo–second–order kinetics were more in line with the adsorption processes of Cd2+. The maximum adsorption capacity predicted by Langmuir isotherm model suggested that of MI was 57.38 mg g−1. Scanning electron microscopy and energy dispersive spectroscopy (SEM–EDS) images exhibited the surface structure of MI was damaged to varying degrees after adsorption, and Cd element was distributed on the surface of MI through ion exchange. X–ray diffraction (XRD) results showed that CdCO3 was formed on the surface of MI. Moreover, the functional groups (–OH, C–H, and –NH) involved in the adsorption of Cd2+ through fourier transform infrared spectroscopy (FTIR). After applying MI to Cd–contaminated soil, it was found that soil pH, conductivity (EC) and soil organic matter (SOM) increased by 0.84 %–2.43 %, 31.6 %–241.48 %, and 8.11 %–24.1 %, respectively, when compared with the control treatments. The content of DTPA–Cd in the soils was significantly (P < 0.05) reduced by 15.48 %–29.68 % in contrast with CK, and the Cd speciation was transformed into a more stable residual fraction. The activities of urease, phosphatase and sucrose were increased by 3.5 %–45.18 %, 57.00 %–134.18 % and 52.51 %–70.52 %, respectively, compared with CK. Therefore, MI could be used as an ecofriendly and sustainable material for bioremediation of Cd–contaminated soils.

Laser cladded Ni625–xCr3C2 coatings: Microstructure, tribocorrosion and electrochemical properties

Ni625–xCr3C2 coatings were prepared on 45 steel by laser cladding to improve its tribocorrosion and electrochemical property. The microstructure, phases and hardness of obtained coatings were analyzed using a super–depth field microscope, X–ray diffraction, and microhardness tester, respectively, and the effects of Cr3C2 mass fraction on the tribocorrosion and electrochemical properties of Ni625–xCr3C2 coatings in 3.5 % NaCl solution were investigated. The results show that the Ni625–xCr3C2 coatings are mainly composed of γ–Ni, Fe3C, Cr3C2, Mo2C, Cr7C3 and Cr23C6 phases, and their coating hardness increases with the Cr3C2 mass fraction, which are almost three times that of substrate. The coefficients of friction and wear rates of Ni625–5%Cr3C2, −10%Cr3C2 and − 15%Cr3C2 coatings are reduced compared with the Ni625 coating, and the wear mechanism is primary abrasive wear, accompanied with adhesive wear and pitting corrosion. Moreover, the polarization resistance of Ni625–5%Cr3C2, −10%Cr3C2 and − 15%Cr3C2 coatings are higher than that of Ni625 coating, showing that the corrosion resistance of Ni625–10%Cr3C2 coating was the best among the four kinds of coatings.

Circular production of recycled binder from fly ash-based geopolymer concrete

This paper presents an investigation into the potential of recycling fly ash - based geopolymer concrete, to produce a recycled binder for circular re – use as starting material. The aforementioned would be a significant advantage over Portland cement which is non – recyclable, owing to its irreversible hydration. The experiment conducted involved crushing and sieving old parent fly ash – based geopolymer concrete, to separate out the paste from aggregate. The paste was then pulverized using a ball – mill to produce the recycled aluminosilicate starting material, herein referred to as recycled geopolymer cement (RGPC). Fly ash was blended with 0 to 100% RGPC, then used to prepare fresh geopolymer paste and mortar mixtures activated using a binary alkali activator consisting of sodium hydroxide and sodium silicate. Samples were cast then cured at 23 or 80 °C. The various tests done were workability, setting time, compressive strength, splitting tensile strength, drying shrinkage, water absorption, and volume of permeable pores. Analytical studies were done using X – ray diffraction, scanning electron microscopy and Fourier – transform infrared spectroscopy. Results showed that incorporation of RGPC into geopolymer mixtures generally led to reduction of workability and setting time, reduction of compressive and tensile strength, along with increase in drying shrinkage. It was, however, found that up to 60% RGPC can be incorporated into geopolymer mixtures while maintaining adequate performance suitable for structural applications. Unlike Portland cement, hardened geopolymer concrete is evidently recyclable to produce a circularly re – usable binder.

Computational, experimental investigations on organic Solanum nigrum fruit extract sensitized titanium dioxide for enhanced photovoltaic performance

Natural dye decorated titanium dioxide nanoparticles were synthesized in a single step by modifying the conventional sol – gel method. The colored titanium dioxide (TiO2) was the outcome of the adding up the dye sensitizer during the synthesis itself. An efficient natural photo sensitizer was extracted from Solanum nigrum fruits which contains gallic acid and catechin as major pigments. The untainted TiO2 was blended via conventional sol – gel scheme and colored TiO2 nanoparticles synthesized via improved sol – gel and are sensitized by Solanum nigrum organic photo sensitizer. In order to study the structural, symmetrical, optical, spectral and morphological belongings were inspected by utilizing x- ray diffraction, transmission electron microscope, Fourier transform infra-red spectroscopy and UV – vis spectral analyses. The adsorption of colorant molecule on TiO2 exterior enhances the structural, vibrational mode symmetries deliberated. The optimized molecular structure of Gallic acid and Catechin were premeditated via Density functional theory. Their FMOs analyses and molecular electrostatic potential reactivity analysis were also premeditated. The efficiency studies reveal that the natural DSSCs made-up by utilizing colored TiO2 showed 63 % improvement in efficiency over the pure TiO2 based DSSC. This is credited to single step altered sol–gel practice which enhanced the morphology, dye adsorption and abridged the agglomeration, dye aggregation in TiO2 nanoparticles which has improved the efficiency.

Phase equilibria in the quasi–ternary Li&lt;sub&gt;2&lt;/sub&gt;O–Mn&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt;–Eu&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt; system

Series of samples of quasi–ternary Li2O–Mn2O3 – Eu2O3 system, synthesized from of precursors subjected to preliminary mechanochemical activation and annealed in air at temperatures of 700–1100°C have been systematically studied by powder X–ray diffraction(pXRD) and thermal analysis (TG–DSC) methods. The possibility of substituting Mn for Eu for the LiMn2–xEuxO4 spinel phase is estimated. Within the framework of the Li–Mn–Eu concentration triangle, a subsolidus isobaric diagram and a projection of the liquidus surface of the Li–Mn–Eu–O system were constructed using models of polythermal phase diagrams of the LiEuO2–LiMnO2 and LiEuO2–LiMn2O4 sections. The temperatures of eutectic equilibria with the participation of three crystalline phases and a melt were determined.

Crystal growth, structural, optical, mechanical characterization and quantum chemical analysis by DFT of an organic nonlinear optical single crystal 4-Hydroxy pyridinium succinate for photonic and optoelectronic devices

A new organic nonlinear optical single crystal 4-Hydroxypyridinium Succinate was synthesized and grown successfully by slow evaporation method using methanol as solvent at ambient temperature. Single crystal X –ray diffraction studies on the grown crystal reveals that 4HPS crystallizes into orthorhombic structure with the non-centrosymmetric space group (Pna21). In structural point of view, the 4-Hydroxypyridinium cation is bonded to the hydrogen succinate anion by direct electron conjugation through nitrogen atom. In addition, the UV visible transmittance spectrum implies that the crystal has high transparency domain in the entire UV visible region with a lower cut-off wavelength of 286 nm. The various functional groups present in the crystal and their frequency assignments are derived from FTIR spectral analysis. The Photoluminescence spectrum brings forth that the grown crystal has violet emission property. The microhardness measurements testify that the crystal belongs to soft material category with reasonable hardness parameters. The compound was found to be thermally stable up to 188 °C without any weight loss from the TGA and DTG traces. The detailed quantum chemical calculation done by density functional theory (DFT) indicates the Homo –Lumo energy gap of the molecule is 3. 956 eV and 4. 289 eV for α and β wave functions respectively. The Laser induced damage threshold of the crystal investigated using Nd: YAG laser of 1064 nm radiation was found to be 21. 93 Gw/cm2. The second harmonic generation efficiency of the 4HPS crystal was confirmed by the emission of green light under Kurtz and Perry powder test.

Effects of WC–10Co4Cr and TiC additions on microstructure and tribological properties of laser cladded FeMnCoCr HEA coatings

FeMnCoCr high–entropy alloy (HEA), FeMnCoCr HEA–10%(WC–10Co4Cr) and −10%TiC coatings were fabricated by laser cladding. The effects of WC–10Co4Cr and TiC on the microstructure, phases and hardness of obtained coatings were analyzed via a super depth field microscope, X–ray diffraction, and microhardness tester, respectively. The tribological properties of obtained coatings at 500 °C were investigated using a ball–on–disc wear tester, and the wear mechanism was discussed in detail. The results show that the hardness of FeMnCoCr HEA coating is increased by the WC–10Co4Cr and TiC additions, which is attributed to the solid solution strengthening effects of WC and TiC. The wear rates of FeMnCoCr HEA–10%(WC–10Co4Cr) and −10%TiC coatings are decreased compared with the FeMnCoCr HEA coating by 65.47 % and 75.58 %, respectively, showing that the TiC has better strengthening effect than the WC. After the friction test, the worn track of FeMnCoCr HEA–10%TiC coating is composed of CoSiO4, MnFeO4 and FeCr2O4 phases, which forms the oxide film to prevent the wear loss of coating. The wear mechanism of FeMnCoCr HEA coating is adhesive wear and oxidative wear, accompanied with abrasive wear; while those of FeMnCoCr HEA–10%(WC–10Co4Cr) and −10%TiC coatings are abrasive wear, adhesive wear and oxidative wear.

Binary Ce-doped-ZnO/rGO composite as excellent photocatalyst for bromothymol blue dye degradation

Organic contaminants pose a grave danger to both the surroundings and public health, which emphasizes the urgent need for efficient decomposition techniques. Building a composite and adding a cocatalyst can both enhance the transfer of photogenerated electrons, which are useful strategies to increase photocatalytic efficiency. This study sought to synthesize cerium–doped ZnO–rGO nanoparticles with varying concentrations of Ce for visible–light photocatalytic degradation of bromothymol blue dye in water. The synthesized photocatalysts were characterized using transmission electron microscopy, x–ray diffraction, ultraviolet–visible spectrophotometry, energy dispersive spectroscopy, and scanning electron microscopy. The results disclosed that the photoactivity of the 0.6% Ce–ZnO–rGO was the highest and degraded 92% of bromothymol blue dye under visible light within 180 min (k = 1.072 ×10–2 min–1) compared to the pristine ZnO which only degraded the dye by about 22% (k = 1.15 ×10−3 min−1). The band gap of the pure ZnO was estimated to be 3.09 eV and that of the best performing composite (0.6% Ce) to be 2.81 eV which we suggest are responsible for the improved photodegradation. The pseudo–first–order photocatalytic kinetic has a strong correlation value of 0.99. The Ce–ZnO–rGO composites offer a lot of potential for cleaning the environment.

Photoluminescence characteristics of microwave synthesized La2(WO4)3:Eu3+ phosphor and evaluation of its radiative parameters

A series of Eu3+ doped La2(WO4)3 phosphors were synthesized by microwave-assisted co-precipitation technique and their properties were systematically characterized. The crystalline nature and the monoclinic structure were evidenced from the X–ray diffraction. In La2(WO4)3 host matrix, Eu3+ ions in non-centrosymmetric sites, resulting in strong and sharp peak at 615 nm (red) due to 5D0→7F2 electric dipole transition with an average short lifetime of 0.803 ms. The interesting feature of the phosphor is the delayed concentration quenching which is observed at 70 % Eu content. The radiative parameters of the phosphor analyzed in the light of Judd – Ofelt theory manifest its excellent spectral characteristics. The calculated CIE co-ordinates of the synthesized phosphors lie close to the commonly available red phosphor Y2O2S:Eu3+ and National Television System Committee (NTSC) red light standard. The above results validate the potential of Eu3+ doped La2(WO4)3 phosphor as a viable candidate for red-emitting devices.

Investigation on structural, morphological, optical, magnetic properties of CdO-CoFe2O4 nanocomposites and their photocatalytic application

The nanoparticles of pure CdO and CoFe2O4 were synthesized by co- precipitation technique and the composites [(CdO)x- CoFe2O4)1−x] [(DF1 (x = 0.6), DF2 (x = 0.4), DF3(x = 0.2)] were synthesized via sono chemical route. X- ray diffraction (XRD) study validated the presence of two phases in the material. The crystallite size calculated using Debye Scherrer equation were in nano range having size from 8 nm to 59 nm. The morphological and compositional studies of the synthesized material are done by Field Emission Scanning Electron Microscope (FESEM) and Energy Dispersive Spectroscopy (EDS) respectively. EDS spectroscopy confirms the conversion of initial precursor salts into final material according to their stoichiometric ratios. The optical properties of the material were examined by ultra violet – visible (UV-Vis) Spectroscopy. Further, Tauc’s plot was employed to obtain the band gap of the material. The band gap (2.5 to 2.9 eV) falls within the range of visible light (typically 400 to 700 nm). This means that the material can effectively absorb visible light photons, which is a crucial requirement for many photocatalytic reactions. The cationic and anionic bonding at different interstitial sites was revealed by Fourier transform infrared spectroscopy (FTIR). The magnetic properties of the material were examined through Vibrating sample magnetometer (VSM). M-H curve gives information about saturated magnetization (Ms), coercivity (Hc) and retentivity (Mr) etc of the material. The maximum obtained values for Ms, Hc and Mr are 41.921 emu/g, 1651.6 Oe and 14.2 emu/g respectively, which confirm the ferrimagnetic nature of the material. The photocatalytic activity of the material under ultraviolet region is evaluated for Methylene Blue (MB) dye. The best photocatalytic results were shown by DF1 sample with discoloration efficiency of 84.5%. The active participation of hydroxyl ion (OH-) and singlet oxygen ion (O2-) is confirmed through scavenger test using Isopropyl alcohol (IPA) and Disodium ethylene diaminne tetraacetic acid (EDTA 2NA) respectively. The dye removal kinetics was tested by using various order rate models. Further to check the stability of the material, recycling efficiency of the material has been calculated for four consecutively cycle.

Synthesis, single crystal X-ray, Hirshfeld surface analysis and DFT calculation based NBO, HOMO-LUMO, MEP, ECT and molecular docking analysis of N'-[(2,6-dichlorophenyl)methylidene]-2-{[3-(trifluoromethyl)phenyl]amino}benzohydrazide

A new Schiff base compound of N'-[(2,6-dichlorophenyl)methylidene]-2-{[3-(trifluoromethyl)phenyl]amino}benzohydrazide was synthesized and characterized through various spectroscopic techniques, including infrared, 1H NMR, 13C NMR spectroscopy and X–ray diffraction. Experimental results collected by XRD were compared with theoretical results obtained from Density functional theory method. Hirshfeld surface analysis was used to obtain three dimension molecular surface and two dimension fingerprint plots to illustrate the intermolecular bonding. Theoretical calculations provide valuable insights into both global and local chemical activity, as well as the properties of molecules and chemicals, including their nucleophilic and electrophilic nature. The DFT method at B3LYP/6–311++G (d,p) basis set was employed to study the optimized structure and geometric parameters, as well as to explore the frontier molecular orbitals, global reactive parameters, Mullikan population analaysis, Natural bond orbital and molecular electrostatic potential characteristics which cannot be obtained by experimental methods. Additionally, electrophilicity based charge transfer study was carried out with DNA bases to determine the direction of charge transfer. Finally, an investigation was carried out using molecular docking analysis to examine the binding energies of the title compound with PDB ID: 2QDJ protein target. The analysis yielded significant insights into the possible interactions, offering valuable findings in the process.

GREEN SYNTHESIS AND CHARACTERIZATION OF CERIUM OXIDE NANOPARTICLES USING Piper Betle Leaves.

Cerium Oxide Nanoparticles were synthesized by using piper betle leaf extract. The UV absorption spectrophotometer analysis of piper betle leaf extract and metal compounds showed absorbance spectra in the range of 300-350 nm. The UV-Vis spectroscopy shows surface Plasmon resonance of CeO2 nanoparticles at 310 nm indicating the particles are poly dispersed. The FT-IR measurements were carried out to identify the formation of Cerium oxide nanoparticles and possible molecules such as OH, C=C, C=O, and aromatic compounds. The FT-IR analysis played a vital role in displaying the nanoparticles which showed strong absorbance in the range 671.05cm-1 for Cerium oxide nanoparticles. The diffraction peaks and planes of ions are indexed. From the ‘X’ ray diffraction studies, the size of the Cerium oxide nanoparticles is 27 nm as calculated by using Debye Scherrer’s equation. The size, shape, and structure of nanoparticles were also analyzed by scanning electron microscope which shows an almost spherical shape of nanoparticles aggregation. This Eco-Friendly synthesis method has many advantages over chemical methods because it reduces the use of toxic metals in the synthetic process.

Tailored Synergy: Synthesis and In-Depth Structural Analysis of x[Ni0.2Cu0.3Co0.5Fe2O4] + (1-x)[Ba0.7Sr0.3TiO3] Composites

M E Composites with composition x[Ni0.2 Cu0.3 CO0.5 Fe2 O4 ] + (1-x)[Ba0.7Sr0.3TiO3 ], Where x varying from 0.1 to 0.4 in molar ratio, were prepared by standard double sintering ceramic technique. The presence of ferrites phase, namely [Ni0.2 Cu0.3 CO0.5 Fe2 O4 ] and ferroelectric phase, namely [Ba0.7Sr0.3TiO3 ], were confirmed by X-Ray Diffraction analysis, whereas SEM micrographs were obtained to study the morphology of samples. The x ray diffraction patterns exhibit a set of well-defined ferrites and ferroelectric peaks. The tetragonality ratio c/a, of the ferroelectric phase remains the same in all the samples, the porosity varies from 20% to30% while the average grain diameter lies in the range of 0.5µm to 2 µm.

An investigation on the physical properties of cementitious pastes modified with low dosage of waste glass powder and silica fume.

Portland cement (PC) production is among the industrial activities that most emit harmful gases. Its replacement to green binders turns into a timely issue to face the global restrictions due to climate changes. In this study, some properties of cementitious pastes prepared with waste packing glass powder (GP) and silica fume (SF) were characterized in line with a prefixed alkaline equivalent limit. These materials were obtained in Northeastern Brazil. Grinding operations used to produce GP into four size ranges ([45-75] µm, < 45 µm; [25-45] µm, < 25 µm) were disclosed. X ray diffraction showed that GP and SF substitutions did not change the hydration products commonly observed in PC pastes. The portlandite content measured with thermogravimetry was affected by GP size in both unitary and binary substitutions. The compressive strength measured after 56 days of curing was dependent on portlandite and void index contents measured in hardened pastes. Scanning electron microscopy coupled to energy dispersive spectroscopy were useful to show the effect of the particle size on the pozzolanic activity. It was found that 5% of PC replacement for GP < 25 µm was enough to raise the compressive strength by ~5%. For binary substitution, the strength increasing was ~ 20 %. The collectors of solid residues are the main players of waste glass recycling in Brazil. It is expected that the results of this study contribute to take out these workers from the fringes of the citizenship.