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Abstract Due to its appealing qualities, such as its miniature size and the ability to modify physical properties through chemical synthesis and molecular design, polymer material offers considerable advantages over traditional inorganic material-based electronics. Conjugate polymers are particularly interesting because of their molecular design capabilities, which enable the synthesis of conducting polymers with a variety of ionization potentials and electron affinities (EA), and their ability to control the energy gap and electronegativity (χ). Accordingly, density functional theory (DFT) at the B3LYP/SDD model was used to present possible interactions between polyaniline (PANi) and both alkali and heavy metal oxides. Total dipole moment (TDM), HOMO–LUMO band gap energy (ΔE), ionization energy (IE), EA, chemical hardness (η), chemical potential (μ), electrophilicity index (ω), chemical softness (S), and χ are calculated. TDM of PANi increased while ΔE decreased due to functionalization. The distribution of electronic charge density in molecular electrostatic potential (MESP) maps together with the results of ω reflected the electrophilic nature. The obtained results confirmed that the addition of metal oxides significantly improves the TDM, ΔE, and reactivity descriptors. A strong correlation between the experimental and calculated IR spectra was observed. Additionally, PANi–2MgO and PANi–2MnO model molecules exhibited the highest reactivity. Accordingly, PANi functionalized with MgO and MnO are promising candidates for energy storage devices.

Abstract Because of the abundance of sodium resources, sodium-ion batteries (NIBs) offer a promising alternative electrochemical energy storage solution. One of the current roadblocks to the development of NIBs technology is a lack of electrode materials capable of reversibly storing/releasing sodium ions for a sufficiently long time. Thus, this work aims to study, theoretically, the effect of glycerin incorporation on polyvinyl alcohol (PVA)/sodium alginate (Na Alg) blend as electrode materials for NIBs. The electronic, thermal, and quantitative structure-activity relationship (QSAR) descriptors of polymer electrolytes based on a blend of PVA and Na Alg and glycerin are the main topics of this work. These properties are examined here using semi-empirical methods and the density functional theory (DFT). Bandgap energy (Eg) is examined because the structural analysis reveals details regarding the interactions between PVA/Na Alg and glycerin. The findings indicate that the addition of glycerin caused the Eg value to drop to 0.2814 eV. The molecular electrostatic potential surface, or MESP, shows the electron-rich and deficit regions throughout the electrolyte system as well as the distribution of molecular charges. Thermal parameters that are studied include enthalpy (H), entropy (ΔS), heat capacity (Cp), Gibbs’ free energy (G), and heat of formation. Additionally, the study examines several QSAR descriptors, such as total dipole moment (TDM), total energy (E), ionization potential (IP), Log P, and Polarizability. The results show that H, ΔS, Cp, G, and TDM increased with increasing temperature and glycerin content. Meanwhile, heat of formation, IP, and E decreased, improving reactivity and polarizability. Additionally, the cell voltage increased to 2.488 V due to glycerin addition. The overall DFT and PM6 calculations of cost-effective PVA/Na Alg based glycerin electrolytes indicate that they can partially replace lithium-ion batteries due to their multifunctionality, but requires further improvement and investigations.

Abstract Modern laboratory medicine relies on analytical instruments for bacterial detection, focusing on biosensors and optical sensors for early disease diagnosis and treatment. Thus, Density Functional Theory (DFT) was utilized to study the reactivity of glycine interacted with metal oxides (ZnO, MgO, and CaO) for bacterial detection. Total dipole moment (TDM), frontier molecular orbitals (FMOs), FTIR spectroscopic data, electronic transition states, chemical reactivity descriptors, nonlinear optical (NLO) characteristics, and molecular electrostatic potential (MESP) were all investigated at the B3LYP/6–31G(d, p) level using DFT and Time-Dependent DFT (TD-DFT). The Coulomb-attenuating approach (CAM-B3LYP) was utilized to obtain theoretical electronic absorption spectra with the 6-31G(d, p) basis set to be more accurate than alternative quantum chemical calculation approaches, showing good agreement with the experimental data. The TDM and FMO investigation showed that glycine/CaO model has the highest TDM (10.129Debye) and lowest band gap (1.643 eV). The DFT computed IR and the experimental FTIR are consistent. The calculated UV-vis spectra showed a red shift with an increase in polarity following an increase in the absorption wavelength due to the interaction with ZnO, MgO, and CaO. Among the five solvents of water, methanol, ethanol, DMSO and acetone, the water and DMSO enhances the UV-Vis absorption. Glycine/CaO model showed high linear polarizability (14.629 × 10−24esu) and first hyperpolarizability (23.117 × 10−30esu), indicating its potential for nonlinear optical applications. The results showed that all model molecules, particularly glycine/CaO, contribute significantly to the development of materials with potential NLO features for sensor and optoelectronic applications. Additionally, MESP confirmed the increased electronegativity of the studied structures. Additionally, glycine/ZnO nanocomposite was synthesized and characterized using IR and UV-visible spectroscopy to determine their structural and spectroscopic features. It was discovered that there was good agreement between the DFT computed findings and the related experimental data. The antibacterial activity of glycine/ZnO nanocomposites against Staphylococcus aureus (S. aureus) and Pseudomonas aeruginosa were studied in terms of concentration and time. The results showed that increasing the concentration of glycine/ZnO nanocomposite significantly enhanced its antibacterial efficacy by lowering optical density. Notably, Pseudomonas aeruginosa exhibited lower susceptibility to the nanocomposite compared to S. aureus, requiring higher concentrations for effective bactericidal action. In summary, this study contributes novel insights into the dual functionality of glycine-metal oxide complexes, with significant implications as optical biosensor for microbial detection.

Abstract This study systematically investigated four types of graphene quantum dots (GQDs) AHEX, ZTRI, ZHEX, and ATRI, and their interactions with glycine to form GQD-glycine complexes. Utilizing density functional theory (DFT) and the PM6 semiempirical method, the study analyzed electronic properties and structure-activity relationships. Global reactivity indices were calculated using Koopmans’ theorem, and quantitative structure-activity relationship (QSAR) parameters were assessed via SCIGRESS 0.3. The study further explored interactions using density of states (DOS) and quantum theory of atoms in molecules (QTAIM) analyses. Key findings revealed that glycine interaction significantly increased the total dipole moment (TDM) and decreased the HOMO/LUMO energy gap (ΔE) for the GQD-glycine complexes. Notably, ZTRI/glycine showed a TDM of 4.535 Debye and a reduced ΔE of 0.323 eV, indicating enhanced reactivity. Further interactions with cellulose, chitosan, and sodium alginate identified the ZTRI/glycine/sodium alginate composite as the most reactive, with a TDM of 8.020 Debye and the lowest ΔE of 0.200 eV. This composite also exhibited the highest electrophilicity index (56.421) and lowest chemical hardness (0.145 eV), underscoring its superior reactivity and stability. DOS analysis revealed that biomolecules contributed the most to molecular orbitals, with carbon atoms contributing the least. QTAIM analysis confirmed the greater stability of the ZTRI/glycine/sodium alginate complex compared to other studied composites. These results highlight the enhanced reactivity and stability of GQDs when interacting with glycine and sodium alginate.

Abstract Polylactic acid modified with graphene oxide (PLA/GO) is proposed to interact with ZnO through 6 different schemes. Density functional theory at B3LYP/LANL2DZ level was utilized to calculate total dipole moment (TDM), HOMO/LUMO energy gap (ΔE) and to map the molecular electrostatic potential (MESP). Results indicated that PLA/GO interacted with ZnO through O-atom forming PLA/GO/OZn composite. This composite interacts with methane, hydrogen sulfide, humidity (H2O), carbon dioxide and ethanol. The same gases were supposed to interact further with PLA/GO/Cu2O. Adsorption energy for the interaction between each composite and the proposed gases were calculated. Both PLA/GO/OZn and PLA/GO/Cu2O composites interacted favorably with H2O. Adsorption energy for interaction of other gases with studied structures are generally low compared to H2O. PLA/GO/OZn have adsorption energy slightly higher than that of PLA/GO/Cu2O. PLA/GO/OZn has higher TDM values than those of PLA/GO/Cu2O, indicating a more polar material. Conversely, PLA/GO/Cu2O exhibited larger ΔE values than those of PLA/GO/OZn. TDM and energy gap results for both studied structures indicated good sensing capabilities. Further insights come from analyzing the calculated density of states (DOS) and partial density of states (PDOS). PLA/GO/Cu2O exhibited high peak for copper in its DOS and PDOS spectra compared to zinc and oxygen in case of PLA/GO/OZn. This means a higher density of available electronic states associated with Cu.

Abstract Atrazine is a widely used toxic herbicide that poses a threat to both the environment and human health. This study investigates the removal of Atrazine from water through armchair-hexagonal hexagonal graphene quantum dots (AHEX) simulations. The investigations are performed using density functional theory at the exchange–correlation hybrid functional B3LYP/3-21G level of theory. The activity of pristine AHEX, with a total dipole moment of 0.0 (debye), is enhanced by doping with boron (B), nitrogen (N), and sulfur atoms (S), resulting in increased total dipole moments of 8.99, 5.29, and 4.14 Debye respectively. This enhancement occurs without any structural deformation due to the doping process. Our results show significant adsorption capacity of the doped nanographene for Atrazine, evidenced by the high adsorption energies of 0.52 eV for boron, 0.62 eV for nitrogen, and 2.97 eV for sulfur. Charge distribution on the atrazine complexes further confirms effective interaction, with values of 0.03, − 0.018, and 0.032 (e). UV–vis spectroscopy reveals that the prominent absorption peaks of boron and nitrogen-doped samples, initially at ~ 658.8 and 431 nm, undergo a redshift to ~ 676 and 444.3 nm after adsorption, respectively. This redshift aligns with the dominant excitation moving to lower energies following adsorption. Conversely, the sulfurated nanographene shows a blue shift from 980.66 to 485.41 nm. These findings highlight the potential of doped nanographene as an effective treatment for atrazine-contaminated water.

Abstract This study examined the functionalization of graphene with easily ionizable elements, such as lithium, and subsequently its interaction with the biopolymer sodium alginate (SA), to highlight its potential for biomedical applications. Utilizing Density Functional Theory (DFT), the research comprehensively investigated the structural, electronic, and spectroscopic properties of these graphene-based composites. The electronic properties of functionalized graphene were investigated using DFT at the B3LYP/6-31G(d,p) level. Among the various configurations studied, graphene exhibited weak interaction with two lithium atoms, displaying the highest reactivity in terms of total dipole moment (TDM) at 5.967 Debye and a HOMO/LUMO energy gap (ΔE) of 0.748 eV. Electrostatic potential mapping revealed that graphene when enhanced with lithium and three units of SA, exhibited an augmented potential density on its surface, a finding corroborated by other investigated physical properties. Notably, the configuration of graphene/3SA/Li, with weak interaction occurring at two side carbons, demonstrated the highest reactivity with a TDM of 15.509 Debye and ΔE of 0.280 eV. Additionally, a shift in the spectral characteristics of graphene towards lower wavenumbers was observed as lithium and SA interacted with the graphene substrate. The PDOS plot for Graphene/3SA/Li, showed the highest contribution in the HOMO orbitals was equally from lithium, sodium, hydrogen, and oxygen, while the lowest contribution was from carbon. This computational analysis provides comprehensive insights into the functionalized graphene systems, aiding in their further development and optimization for practical biomedical use.

Carbon dioxide (CO2) capture is a critical strategy in the fight against climate change. By implementing this innovative technology, CO2 emissions from diverse sources will be captured and neutralized, thereby mitigating global warming. For this purpose, novel sorbents were developed in this work by loading TiO2 and ZnO nanofillers into a polyaniline (PAni) system to form PAni–TiO2 (PT) and PAni–ZnO (PZ) composites. Following that, in-situ nitrogen (N2) plasma treatments were applied for 5 min to improve their surface nature and physiochemical properties. The CO2 capture qualities of modified PT and PZ sorbents were investigated, as well as physical assessments of their microstructure, nuclear magnetic resonance (NMR), morphology, contact angle, roughness, electrical optical, reactivity, stability, and adsorption capability, hardness, softness and electrophilicity properties. Bombardment of high-energy plasma species for 5 min was sufficient to optimize the crystallite size and crystallinity degree in both the PT5 and PZ5 systems. These enhancements may be related to the growth of protonated benzoid rings -NH+- as a result of plasma modifications to the structure of PAni and its transformation into emerald salt. In a similar vein, the SEM micrographs, porous topography and hydrophilic nature of the PAni composites varied with respect to the type of nanofillers and plasma level. The plasma treatment provided additional oxygen-containing functional groups as active sites for chemical interactions, including CO2 via chemisorption or physisorption, facilitating further reduction. Additionally, plasma activities assisted in shifting to a rougher surface (i.e.,Ra = 3.83 µm) as well as optimizing the energy band gap (1.57 eV), which can accommodate more CO2 molecules, thereby improving the capture efficiency. Moreover, the findings indicate that PZ5 is more desirable for CO2 adsorption since it possesses a 2.52-fold greater CO2 adsorption energy (-0.079 a.u) than pristine PZ0. In the future, our work opens up exciting new prospects to achieve desired performance from CO2 capturing compounds utilizing plasma technology.

Abstract A 3-unit cellulose model molecule was built and optimized using DFT B3LYP/6-31G(d,p). The electronic properties of the optimized structure of cellulose were investigated in terms of total dipole moment (TDM), HOMO–LUMO band gap (ΔE), and molecular electrostatic potential (MESP). Cellulose demonstrated a TDM of 9.106 Debye and ΔE of 7.647 eV. The hydrogen atom of the hydroxyl group of the CH2OH group of each cellulose unit was replaced by an alkali metal atom (X) such that the 3-unit cellulose once had 1X atom, then 2X, then 3X atoms, where X = Li, Na or K, both without and with 2, 4 and 6 water molecules (W), respectively, to study also the effect of hydration. Without hydration, the values of TDM decreased for all of the proposed interaction, but increased with hydration, while ΔE decreased in all interactions, confirming that interaction cellulose-alkali metal interaction, especially with hydration, resulted in more reactive structures. Mapping of HOMO–LUMO and MESP indicated significant change in the electron density distribution around cellulose under the effect of interaction with the alkali metals, both with and without hydration. The plots of projected density of states also clearly demonstrated the contribution of each alkali metal as well as water in the molecular orbitals, reflecting their effect on the electronic properties of cellulose and cellulose-alkali metals composites. The theoretical calculations were experimentally verified using FTIR and FT-Raman spectroscopy.

Abstract Nanoparticles have substantially contributed to the field of skincare products with ultraviolet (UV) filters to preserve human skin from sun damage. Thus, the current study aims to develop new polymer nanocomposites for the efficient block of UV light that results from the stratospheric ozone layer loss. Co-precipitation method was used to successfully synthesis CuO@ZnO core/shell NPs with a well-crystalline monoclinic CuO core and wurzite ZnO shell. Using the casting method, core/shell NPs were successfully introduced to carboxymethyl cellulose sodium (CMC). The CMC nanocomposites displayed considerably broader optical response extending from near-ultraviolet to visible light, which was likely due to heterojunction between the p-CuO core and n-ZnO shell and defects originating from the synthetic process. The transmittance of pure CMC in the UV, visible, and near IR regions is significantly reduced with the addition of 2 and 4 wt% of CuO@ZnO core/shell NPs to CMC. 99% of UV light is absorbed when 4 wt% of CuO@ZnO core/shell NPs are added. The addition of different concentrations of CMC nanocomposite to one of the sunblock in Egyptian market were studied and showing the highest Sun Protection Factor of 22. Moreover, optical dispersion parameters and refractive index were improved strongly with core/shell NPs addition.

Abstract Carbon doped ZnO nanoparticles have been synthesized from the thermal decomposition of Zinc citrate precursor. The precursor was synthesized from semi-solid paste and then subjected to calcination at 700 °C to produce ZnO nanoparticles. The precursor and ZnO were characterized by Fourier Transform Infrared Spectroscopy, UV–visible (UV–Vis) spectra, Transmission Electron Microscope, Field Emission Scanning Electron Microscope, Energy Dispersive Analysis by X-ray (EDAX), X-ray powder diffraction (XRD), and X-ray photoelectron spectroscopy (XPS). The results ensured the formation of hexagonal 2D-ZnO nanoparticles with a layer thickness of 25 nm. The optical band gap of ZnO was determined and found to be 2.9 eV, which is lower than the bulk. Photocatalytic degradation of Fluorescein dye as an anionic dye and Rhodamine B as a cationic dye was evaluated via C-ZnO NPs under UV irradiation. ZnO displayed 99% degradation of Fluorescein dye after 240 min and a complete photocatalytic degradation of Rhodamine B dye after 120 min under UV irradiation.

Abstract Bioactive glass (BG) was prepared by sol–gel method following the composition 60-( $$x$$ x ) SiO2.34CaO.6P2O5, where x = 10 (FeO, CuO, ZnO or GeO). Samples were then studied with FTIR. Biological activities of the studied samples were processed with antibacterial test. Model molecules for different glass compositions were built and calculated with density functional theory at B3LYP/6-31 g(d) level. Some important parameters such as total dipole moment (TDM), HOMO/LUMO band gap energy (ΔE), and molecular electrostatic potential beside infrared spectra were calculated. Modeling data indicated that P4O10 vibrational characteristics are enhanced by the addition of SiO2.CaO due to electron rush resonating along whole crystal. FTIR results confirmed that the addition of ZnO to P4O10.SiO2.CaO significantly impacted the vibrational characteristics, unlike the other alternatives CuO, FeO and GeO that caused a smaller change in spectral indexing. The obtained values of TDM and ΔE indicated that P4O10.SiO2.CaO doped with ZnO is the most reactive composition. All the prepared BG composites showed antibacterial activity against three different pathogenic bacterial strains, with ZnO-doped BG demonstrating the highest antibacterial activity, confirming the molecular modeling calculations.

Abstract Ternary silicate glass (69SiO2–27CaO–4P2O5) was synthesized with the sol–gel route, and different percentages of germanium oxide GeO2 (6.25, 12.5, and 25%) and polyacrylic acid (PAA) were added. DFT calculations were performed at the B3LYP/LanL2DZ level of theory for molecular modelling. X-ray powder diffraction (XRPD) was used to study the effect of GeO2/PAA on the structural properties. The samples were further characterized using DSC, ART-FTIR, and mechanical tests. Bioactivity and antibacterial tests were assessed to trace the influence of GeO2 on biocompatibility with biological systems. Modelling results demonstrate that molecular electrostatic potential (MESP) indicated an enhancement of the electronegativity of the studied models. While both the total dipole moment and HOMO/LUMO energy reflect the increased reactivity of the P4O10 molecule. XRPD results confirmed the samples formation and revealed the correlation between the crystallinity and the properties, showing that crystalline hydroxyapatite (HA) is clearly formed in the highest percentages of GeO2, proposing 25% as a strong candidate for medical applications, consistent with the results of mechanical properties and the rest of the characterization results. Simulated body fluid (SBF) in vitro experiments showed promising biocompatibility. The samples showed remarkable antimicrobial and bioactivity, with the strongest effect at 25%. The experimental findings of this study revealed that the incorporation of GeO2 into the glass in terms of structural characteristics, bioactivity, antimicrobial properties, and mechanical properties is advantageous for biomedical fields and especially for dental applications.

Abstract Polytetrafluoroethylene (PTFE) is one of the most significant fluoropolymers, and one of the most recent initiatives is to increase its performance by using metal oxides (MOs). Consequently, the surface modifications of PTFE with two metal oxides (MOs), SiO2 and ZnO, individually and as a mixture of the two MOs, were modeled using density functional theory (DFT). The B3LYPL/LANL2DZ model was used in the studies conducted to follow up the changes in electronic properties. The total dipole moment (TDM) and HOMO/LUMO band gap energy (∆E) of PTFE, which were 0.000 Debye and 8.517 eV respectively, were enhanced to 13.008 Debye and 0.690 eV in the case of PTFE/4ZnO/4SiO2. Moreover, with increasing nano filler (PTFE/8ZnO/8SiO2), TDM changed to 10.605 Debye and ∆E decreased to 0.273 eV leading to further improvement in the electronic properties. The molecular electrostatic potential (MESP) and quantitative structure activity relationship (QSAR) studies revealed that surface modification of PTFE with ZnO and SiO2 increased its electrical and thermal stability. The improved PTFE/ZnO/SiO2 composite can, therefore, be used as a self-cleaning layer for astronaut suits based on the findings of relatively high mobility, minimal reactivity to the surrounding environment, and thermal stability.

Abstract Nanoparticles have made a substantial contribution to the field of skincare products with UV filters in preserving human skin from sun damage. The current study aims to create new polymer nanocomposite filters for the efficient block of UV light that results from the stratospheric ozone layer loss. The casting approach was used to add various mass fractions of copper oxide nanoparticles (CuO-NPs) to a solution of carboxymethyl cellulose (CMC). The amorphous nature of CMC was revealed by XRD analysis, with the intensity of the typical peak of virgin polymer in the nanocomposite spectrum decreasing dramatically as the doping amount was increased. The FTIR spectra revealed the functional groups of CMC and the good interaction between the CMC chain and CuO-NPs. Optical experiments revealed that the optical transmittance of pure CMC was over 80%, whereas it dropped to 1% when CuO-NPs content was increased to 8 wt.%. Surprisingly, the inclusion of CuO-NPs considerably improved the UV blocking property of the films extended from the UV region (both UV-A: 320–400 nm and UV-B: 280–320 nm) to the visible region. Optical band gap of CMC decreased sharply with increasing CuO concentration. The tunable optical characteristics can be utilized in UV- blocking filters and various optoelectronics applications.

Cationic dye (methylene blue) and anionic dye (carmine) degradation were demonstrated by SrO and G-SrO NPs. Furthermore, the carmine dye was degraded using two promising technologies: photocatalysis and electro& photo-electrocatalytic oxidation. Analyses of the synthesized photocatalysts were carried out utilizing optical techniques such as Fourier transforms infrared (FTIR), X-ray diffraction (XRD), UV–visible absorption, and Scanning Electron Microscopy (SEM). The FTIR results showed that no band for graphene appeared. The XRD data revealed that the nanocomposite has a cubic structure typical of SrO, which is highly crystalline. The energy band gap (EBG) decreases from 6 eV to 3.87 eV for SrO and 0.25 G-SrO, respectively. SEM images showed that incorporating graphene into SrO might enhance the surface area.For photocatalytic applications, the results revealed that the 0.25G-SrO catalyst achieved 99.5% degradation of MB dye and kinetic degradation rates of 0.04718 min−1 within 70min by photocatalysis under UV light irradiation. In comparison, 0.1G-SrO catalyst reached 79.03% degradation of carmine and kinetic degradation rates of 0.01182 min−1 within 125 min. The carmine dye was completely degraded with 8 min and 6 min irradiation time by electro and photo-electro catalytic. According to this research, SrO's photocatalytic activity was improved by incorporating graphene under UV light; besides comparing photocatalysis and electro &photo-electro catalytic processes to verify which technique is best for treating carmine in effluents.

This groundbreaking research delves into the intricate molecular interactions between MXene and trihalomethanes (THs) through a comprehensive theoretical study employing density-functional theory (DFT). Trihalomethanes are common carcinogenic chlorination byproducts found in water sanitation systems. This study focuses on a pristine MXene [Mn+1·Xn] monolayer and its various terminal [Tx] functional groups [Mn+1·XnTx], strategically placed on the surface for enhanced performance. Our investigation involves a detailed analysis of the adsorption energies of THs on different MXene types, with the MXene-Cl layer emerging as the most compatible variant. This specific MXene-Cl layer exhibits remarkable properties, including a total dipole moment (TDM) of 12.443 Debye and a bandgap of 0.570 eV, achieved through meticulous geometry optimization and computational techniques. Notably, THs such as trichloromethane (CHCl3), bromide-chloromethane (CHBrCl2), and dibromochloromethane (CHBr2Cl) demonstrate the highest TDM values, indicating substantial changes in electronic and optical parameters, with TDM values of 16.363, 15.998, and 16.017 Debye, respectively. These findings highlight the potential of the MXene-Cl layer as an effective adsorbent and detector for CHF3, CHClF2, CHCl3, CHBrCl2, and CHBr2Cl. Additionally, we observe a proportional increase in the TDM and bandgap energy, indicative of conductivity, for various termination atom combinations, such as Mxene-O-OH, Mxene-O-F, Mxene-O-Cl, Mxene-OH-F, Mxene-F-Cl, and Mxene-OH-Cl, with bandgap energies measured at 0.734, 0.940, 1.120, 0.835, and 0.927 eV, respectively. Utilizing DFT, we elucidate the adsorption energies of THs on different MXene surfaces. Our results conclusively demonstrate the significant influence of the termination atom nature and quantity on MXene’s primitive TDM value. This research contributes to our understanding of MXene–THs interactions, offering promising avenues for the development of efficient adsorbents and detectors for THs. Ultimately, these advancements hold the potential to revolutionize water sanitation practices and enhance environmental safety.

Microstructural, optical, AC dielectric impedance, and conductivity properties of pure PVA and PVA: NaSe SCF samples doped with various NaSe salt fillers were investigated. The XRD study confirmed the semi-crystalline structure of the PolVA:NaSe SCF samples which explicated the semi-crystalline nature of the pure PolVA as a matrix. This is related to a strong intermolecular contact among PolVA chains over intermolecular hydrogen connections. As NaSe salt fillers in the PolVA matrix increased, bandgap energies decreased. The Urbach energy was also changed with the variation of Mo concentration. The AC dielectric properties were enhanced with the introduction of NaSe salt fillers. As the NaSe salt fillers increase, the DC electrical conductivity parameters decrease. The AC impedance parameters infer that the prepared sample is a potential dielectric candidate. The studied material can be used in electronic and optoelectronic applications, especially CUT-OFF laser filters.

The radiation-protection properties of the magnetic semiconducting quaternary compounds Cu2CoGeS4, Cu2CoGeSe4, and Cu2CoGeTe4 were examined in this study by using Phy-X/PSD software with the selected gamma energy (0.015–15 MeV). The radiation shielding coefficients such as mass and linear attenuation coefficients (MAC) and (LAC), half-value layer (HVL), and mean free path (MFP) of the present semiconductors were calculated. Also, the total electronic and atomic cross-sections (ECS and ACS), the effective atomic number (Zeff), the effective electron density (Neff), and the effective conductivity (Ceff) of these semiconductors were estimated to see how well they could protect against radiation. A comparative study occurred between the obtained results and the corresponding values of RS-253-G18, RS-360, RS-520 glasses, barite, chromite, and ferrite concrete. The results show that semiconducting samples with the best shielding performance outperform RS-253-G18, RS-360 glass, and RS-520 glass materials commonly used in nuclear applications. The Cu2CoGeTe4 sample had the highest MAC, LAC, and ACS, as well as the highest ECS and Zeff values. The other two semiconductor samples had the lowest MAC, ECS, and Zeff values. For photons, charged particles (electrons, protons, alpha particles), and C-ion, Phy-X/PSD allows the calculation of the Zeff quickly and precisely across the entire energy range. This study indicates that the semiconductor samples can be utilized as radiation attenuators for various nuclear fields.

A synergistic interaction between reduced graphene oxide (rGO) and a biodegradable natural polymer, sodium alginate, was developed to create unique microspheres with protruding spiky features at the surface (spiky microspheres) that act as a super encapsulation and sustained release system for the highly effective antibiotic cefotaxime. Three forms of microspheres, namely alginate (Alg), alginate-cefotaxime (Alg-CTX), and alginate-cefotaxime-reduced graphene (Alg-CTX-rGO) composites, were prepared using calcium chloride as a cross-linking agent. The microspheres were characterized using field emission scanning electron microscopy (FESEM), Fourier-transform infrared (FT-IR) spectroscopy, and X-ray diffraction to investigate their pores, roughness, surface morphology, functional groups, phase formation, purity, and structural properties. The membrane diffusion method was employed to determine the release profile of Cefotaxime from the fabricated microspheres. The antibacterial activities of CTX solution, Alg microspheres, Alg-CTX microspheres, and Alg-CTX-rGO microspheres were investigated against gram-negative bacteria (Escherichia coli) using the agar diffusion method on Muller–Hinton agar. The prepared samples exhibited excellent results, suggesting their potential for enhanced antibiotic delivery. The results demonstrated the potential of the microsphere 2D rGO/alginate matrix for enhancing cefotaxime delivery with an unusual, prolonged release profile.

Abstract Green routes for remediation of heavy metals are worldwide challenges to overcome pollution problems on one hand and control the adverse impact of chemicals on the other hand. Biosorption is one of the most effective methods for removing lower level of heavy metals. The idea to apply natural resources as a green method for removal of heavy metals, this route has no adverse impacts on the environment. This study investigated the ability of chemically modified Ziziphus spina-christi stones (ZSCs) as agriculture by-products to perform the biosorption of Pb(II), Zn(II) and Cd(II) ions from wastewater in a single and ternary metal system. The characteristic functional groups of chemically modified ZSCs were analyzed by Fourier transform infrared. In comparison with acidic ZSCs, alkali-modified ZSCs by KOH was more effective and enhanced the removal efficiency of ZSCs. Using Langmuir isotherm, the maximum adsorption capacity on the modified ZSCs for Pb(II) was 9.06 mg/g, for Zn(II) obtained by using ZSC–citric acid was 4.19 mg/g and 5.38 mg/g for Cd(II) as obtained by using ZSC–H2O2. The molecular electrostatic potential, which was calculated at B3LYP/6-31G(d,p), indicated that each metal is di-hydrated, forming a complex with two units of amino acids. This mechanism demonstrated the uptake process by ZSCs.

The new proton-conducting composite electrolyte films (PCCEFs) consisting of polyvinyl alcohol (PVA) with varying ammonium fluoride salt concentrations were created using an expanded liquid casting process. The X-ray diffraction (XRD) study confirms the composite electrolyte films (CEFs) formation. The improvement in AMF02 salt doping compared to the PVA matrix film approach resulted in decreased variation in the crystalline size values, thus explaining how [NH4+] and polymer PVA matrix films interact. The band gaps decrease when the AMF02 salt filler concentration increases due to increased crystallite size. The suggested composites evaluated successful CUT-OFF laser filters and attenuation, as well as limiting laser power systems. For the 11.11 wt% AMF02 doping salt, the highest DC conductivity was 73.205 × 10−9 (siemens/m) at ambient temperature. Our dielectric results demonstrate that the CEFs are usually suitable for optoelectronic systems. There is a huge need to develop low dielectric permittivity composite electrolyte films (CEFs) for microelectronic devices and the high-frequency region.

The goal of this study was to synthesize a UV-light-active ZnO photocatalyst by modifying it with nitrogen and graphene, then applying it to the degradation of carmine dye utilizing two promising technologies: photocatalysis and electrochemical oxidation (E.O.). Different techniques were used to analyze the prepared photocatalysts, such as Fourier transform infrared (FTIR), scanning electron microscopy (SEM), and X-ray diffraction (XRD). According to XRD measurements, the produced nanocomposite possesses a hexagonal wurtzite structure, indicating ZnO and markedly crystalline. For photocatalytic applications, the results revealed that the 0.001 g of G/N-doped ZnO catalyst achieved 66.76% degradation of carmine and kinetic degradation rates of 0.007 min−1 within 185 min by photocatalysis under UV light irradiation. In comparison, the same sample reached 100% degradation of carmine and kinetic degradation rates of 0.202 min−1 within 15 min using the electrochemical oxidation method. The improved photocatalytic activity of as-produced nanocomposites can be attributed to intermediate levels in the prohibited bandgap energy and the enhanced oxygen vacancies caused by nitrogen doping. The electrolyte (NaCl) on the degradation of the carmine dye was tested, and the findings indicated that the dye molecules were photodegraded by the 0.001 g of G/N-doped ZnO nanocomposite after a 15 min time interval. The data presented in this work for the carmine breakdown in water give intriguing contrasts between photocatalytic, indirect electrochemical oxidation, and photoelectrochemical oxidation. The action of chlorinated oxidative species, predominantly HClO, which were electrogenerated at the electrode surface due to the chloride ion’s oxidation in solution, induced indirect electrochemical oxidation degradation. This study also revealed that the modifications made to ZnO were beneficial by improving its photocatalytic activities under UV light, as well as a comparison of photocatalysis and electrochemical oxidation processes to determine which technique is best for treating carmine in effluents with high chloride ions.

The surface of pure polytetrafluoroethylene (PTFE) microfibers was modified with ZnO and graphene (G), and the composite was studied using ATR-FTIR, XRD, and FESEM. FTIR results showed that two significant bands appeared at 1556 cm−1 and 515 cm−1 as indications for CuO and G interaction. The SEM results indicated that CuO and G were distributed uniformly on the surface of the PTFE microfibers, confirming the production of the PTFE/CuO/G composite. Density functional theory (DFT) calculations were performed on PTFE polymer nanocomposites containing various metal oxides (MOs) such as MgO, Al2O3, SiO2, TiO2, Fe3O4, NiO, CuO, ZnO, and ZrO2 at the B3LYP level using the LAN2DZ basis set. Total dipole moment (TDM) and HOMO/LUMO bandgap energy ΔE both show that the physical and electrical characteristics of PTFE with OCu change to 76.136 Debye and 0.400 eV, respectively. PTFE/OCu was investigated to observe its interaction with graphene quantum dots (GQDs). The results show that PTFE/OCu/GQD ZTRI surface conductivity improved significantly. As a result, the TDM of PTFE/OCu/GQD ZTRI and the HOMO/LUMO bandgap energy ΔE were 39.124 Debye and ΔE 0.206 eV, respectively. The new electrical characteristics of PTFE/OCu/GQD ZTRI indicate that this surface is appropriate for electronic applications.

The incorporation of tungsten trioxide (WO3) by various concentrations of graphitic carbon nitride (g-C3N4) was successfully studied. X-ray diffraction (XRD), Scanning Electron Microscope (SEM), and Diffused Reflectance UV-Vis techniques were applied to investigate morphological and microstructure analysis, diffused reflectance optical properties, and photocatalysis measurements of WO3/g-C3N4 photocatalyst composite organic compounds. The photocatalytic activity of incorporating WO3 into g-C3N4 composite organic compounds was evaluated by the photodegradation of both Methylene Blue (MB) dye and phenol under visible-light irradiation. Due to the high purity of the studied heterojunction composite series, no observed diffraction peaks appeared when incorporating WO3 into g-C3N4 composite organic compounds. The particle size of the prepared composite organic compound photocatalysts revealed no evident influence through the increase in WO3 atoms from the SEM characteristic. The direct and indirect bandgap were recorded for different mole ratios of WO3/g-C3N4, and indicated no apparent impact on bandgap energy with increasing WO3 content in the composite photocatalyst. The composite photocatalysts’ properties better understand their photocatalytic activity degradations. The pseudo-first-order reaction constants (K) can be calculated by examining the kinetic photocatalytic activity.

The growth of the textile industry results in a massive accumulation of dyes on water. This enormous rise in pigments is the primary source of water pollution, affecting the aquatic lives and our ecosystem balance. This study aims to notify the fabrication of neodymium incorporated copper oxide (Nd2O3 doped CuO) nanoparticles by combustion method for effective degradation of dye, methylene blue (MB). X-ray diffraction (XRD), Field emission Scanning electron microscopy (FESEM), Zeta potential have been applied for characterization. Photocatalyst validity has been evaluated for methylene blue degradation (MB). Test conditions such as time of contact, H2O2, pH, and photo-Fenton have been modified to identify optimal degradation conditions. Noticeably, 7.5% Nd2O3 doped CuO nanoparticle demonstrated the highest photocatalytic efficiency, up to 90.8% in 80 min, with a 0.0227 min−1 degradation rate. However, the photocatalytic efficiency at pH 10 becomes 99% with a rate constant of 0.082 min−1. Cyclic experiments showed the Nd2O3 doped CuO nanoparticle’s stability over repeated use. Scavenge hydroxyl radical species responsible for degradation using 7.5% Nd2O3 doped CuO nanoparticles have been investigated under visible irradiation.

Graphene has attracted great concern in recent years as one of the potential 2D materials in various applications. This work is devoted for assessing the feasibility of functionalizing 2D graphene sheets with ferromagnetic and antiferromagnetic metal oxides namely magnetite (Fe3O4) and nickel oxide (NiO). Molecular models of the proposed candidates are exposed to energy calculations at DFT level, in addition to geometry optimization processes at PM6 method. HOMO/LUMO orbitals, MESP maps and QSAR descriptors are calculated. Results ensure that graphene doped with NiO has the highest reactivity since it possesses the largest TDM and the smallest HOMO/LUMO band gap. MESP maps illustrate that the benzene rings of graphene are most probable to undergo nucleophilic interactions. Addition of Fe3O4 creates new negatively charged active sites that are ready for nucleophilic interactions. The calculated QSAR parameters demonstrate a hydrophobic nature for pure and modified graphene suggesting that they need further modification with further groups for usage in biological applications.

Molecular modelling using semiempirical methods AM1, PM3, PM5 and, MINDO as well as the Density Functional Theory method BLYP/DZVP respectively were used to calculate the struc- ture and vibrational spectra of d-glucose and d-fructose in their open chain, α-anomer and β-anomer monohydrate forms. The calculated data show that both molecules are not linear; ground state and the number for the point-group C is equal to 1. Generally, the results indicate that there are similarities in bond lengths and vibrational modes of both molecules. It is concluded that DFT could be used to study both the structural and vibrational spectra of glucose and fructose.