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This study utilizes density functional theory (DFT) to investigate the adsorption of iron oxide clusters on the surface of coronene nanocages. The study explores five different adsorption geometries (P1–P5) using the B3PW91/6-311G (d, p) approach, comparing them to pure coronene. Electronic properties, including energy (hf), HOMO, LUMO, Fermi level, HOMO–LUMO gap, vertical ionization potential, electron affinity, chemical hardness, softness, and chemical potential, were analyzed compared to native coronene nanocages. The calculations revealed strong chemisorption in P1, attributed to significant charge transfer from coronene to the metal atom, resulting in altered positions of HOMOs and LUMOs and a reduced HOMO–LUMO gap (Egap). Across all geometries (P1–P5), electronic densities in HOMOs were concentrated on iron oxides, while in LUMOs, the electronic cloud was distributed throughout the structure. The diffusion of d-electrons from iron contributed to a more diffuse structure and a lower HOMO–LUMO gap (Egap), indicating N-type conduction. Global indices demonstrated increased reactivity of iron oxide–adsorbed coronene nanocages compared to native, unbound coronene. [ABSTRACT FROM AUTHOR]

This study focuses on the investigation of the significance of polymers in drug delivery approaches. The carboxymethyl cellulose (CMC), polyvinyl alcohol (PVA) and dextrin-based hydrogel membrane were prepared and employed for the sustained release of third-generation oral antibiotic (cefixime). Different proportions of CMC, PVA and dextrin were blended and hydrogel membranes were fabricated via solvent casting method. The prepared membrane was characterized by FTIR, SEM, UV-visible, TGA and swelling analysis. Cefixime drug was incorporated in the CMC/PVA/dextrin matrix and drug release was investigated. The sustained release of the tested drug (cefixime) was investigated and the drug was released in 120 min in the phosphate-buffered saline (PBS) solution. The antibacterial activity of the prepared membrane was promising against Proteus vulgaris, salmonella typhi, Escherichia coli and Bacillus subtilis strains. The swelling capabilities, thermal stability and non-toxic nature of the prepared CMC/PVA/dextrin membrane could have potential applications for cefixime drug in delivery in a controlled way for the treatment of infectious diseases. [ABSTRACT FROM AUTHOR]

The synthesis of BaxM1-xZnO2 nanoparticles (NPs) (M = La and Tb) was prepared using sol-gel technique. This method involved the simultaneous substitution of a single ion. The structural, dielectric properties, morphology, elemental analysis, photo-catalysis and distribution size of the prepared material were assessed. The examination utilizes X-ray diffraction (XRD), UV-visible spectroscopy (UV-Vis), Fourier transform infrared spectroscopy (FTIR), dielectric measurement, scanning electron microscopy (SEM), and energy dispersive X-ray (EDX). The XRD pattern verifies that all the nanoparticles synthesized possess hexagonal structure and have effectively replaced the metal ions within the standard crystal structure of BaZnO2. The lattice parameters, X-ray density, bulk density, porosity, and grain size were determined using the XRD data of BaxM1-xZnO2 (M = La, Tb). The catalyst was proved to be a promising photocatalyst for VBR dye as it degraded 90% in 20 min under UV light and for MB dye, it was 80% within 60 min under UV and 120 min under sunlight. The photocatalytic activity (PCA) against methylene blue and Victoria blue R dyes have conclusively shown that the prepared sample displayed exceptional degradation under UV and sunlight, which could be employed for the treatment of efflunets contain dyes. [ABSTRACT FROM AUTHOR]

As heavy metals are very noxious for health also known as one of the most poisonous classes of water contaminants. Typically, metal pollutants are non-biodegradable and impervious towards oxidants, heat, and light. Thus, it is a precisely demanding task to eliminate them from water to reduce water pollution. In current studies, the process of adsorption was employed for deracination of Zn and Fe with modified surface of natural material as an adsorbent. TiO 2 NPs were synthesized by using leaf extract of Putranjiva roxburghii and its nanocomposites were made with the fish scale biomass. Prime conditions for proficient removal of zinc were recognized at pH = 4 and for iron at pH = 6 having an initial concentration 100 mg/L, adsorbent dose rate of 0.1 g and contact time 120 minutes. Thermodynamic study revealed that process was spontaneous, and exothermic, resulted in increase in entropy with rise in temperature. Adsorption process has been certified with different isotherm and kinetic models, where the experimental data was brought into being good agreement with pseudo second order ( R 2 = 0.986) and Freundlich isotherm ( R 2 = 0.993) as compared with other models. For characterization of synthesized adsorbents scanning electron microscopy, UV–visible spectroscopy and Fourier-transform Infrared spectroscopy, X-ray diffraction, and energy-dispersive X-ray were used. Average particle size of the adsorbent used ranged from 1 to 5 µm. [ABSTRACT FROM AUTHOR]

Titanium dioxide nanoparticles have wide industrial--applications, due to their enhanced mechanical, physical, optical and electrical properties. TiO2-based nanomaterials are extensively used in different industries for example paper, semiconductors, paint, food, cosmetics, water purification and textile. Besides its multiple applications in different domains of life, TiO2 has been reported for its hazardous effect on ecosystems, specifically on humans and mammals. The human body may be exposed to TiO2 NPs by three pathways i.e., oral, dermal and intra-gastric pathways and get accumulated in different parts of the body like the spleen, alimentary tract, central nervous system, liver, kidney, reproductive system, cardiac muscles and may form agglomerates with other mammalian cells. Additionally, these NPs may cross blood brain barrier and induce apoptosis in human hippocampal neurons. These NPs also show genotoxic effects that might leads towards the apoptosis and chromosomal instability. It has been observed experimentally that the cytotoxic effects of TiO2 depend on their size, shape, type and rate of consumption. This paper provides comprehensive information regarding hazardous effects reported for TiO2 NPs on living organisms (animals and humans). This information will be supportive for understanding the spectrum of toxicity associated with the NPs that will be helpful in deciding the fate of TiO2 NPs. [ABSTRACT FROM AUTHOR]