Experimental investigation of radiation shielding competence of B2O3-Na2O-Al2O3-BaO-CaO glass system.

Aiming to extend the scope of utilizing glass in radiation shielding, this work investigates the radiation interaction response of a borate-based glass system. Four borate-glass samples of different substituting concentrations of calcium oxide ( 70 - x )B2O3: 10 Na2O : 5 Al2O3 : 15 BaO: x CaO were prepared. To assess the shielding performance of the prepared glass samples, a high-purity germanium detector and different radioactive sources (different energies) were used. Via the narrow beam method, the linear attenuation coefficients (LACs) were experimentally measured. So, the transmission factor (TF), the half-value layer (HVL), the tenth value layer (TVL), the mean free path (MFP), and the radiation protection efficiency (RPE) were calculated for all prepared samples. It was observed that the increase of the concentration of calcium oxide in the proposed borate-based glass samples leads to improve their performance in shielding against radiation. At low energy, the RPE of the samples is almost 100%. However, it was observed that as energy of the radiation source increases, the shielding performance of the samples will decrease. High energy dependence was found when calculating TF, HVL, TVL, and MFP. They were increased with the increase of the energy of the incident photons. At 0.662 MeV, the TF values are equal to 79.26, 79.00, 79.72, and 78.43% for BNABC-1, BNABC-2, BNABC-3, and BNABC-4 in the same oder, respectively. The application of the proposed composition of borate-based glass as a transparent shield against low-energy ionizing radiation was highlighted.

Evolution of structural and electronic properties standardized description in rhenium disulfide at the bulk-monolayer transition.

The structural and electronic properties of ReS2 different forms - three-dimensional bulk and two-dimensional monolayer - were studied within density functional theory and pseudopotentials. A method for standardizing the description of bulk unit cells and "artificial" slab unit cells for DFT research has been proposed. The preference of this method for studying zone dispersion has been shown. The influence of the vacuum layer thickness on specified special high-symmetry points is discussed. Electron band dispersion in both classical 3D Brillouin zones and transition to 2D Brillouin zones in the proposed two-dimensional approach using the Niggli form of the unit cell was compared. The proposed two-dimensional approach is preferable for low-symmetry layered crystals such as ReS2. It was established that the bulk ReS2 is a direct gap semiconductor (band gap of 1.20 eV), with the direct transition lying in the X point of the first Brillouin zone, and it is in good agreement with published experimental data. The reduction in material dimension from bulk to monolayer was conducted with an increasing band gap up to 1.45 eV, with a moving direct transition towards the Brillouin zone center. The monolayer of ReS2 is a direct-gap semiconductor in a wide range of temperatures, excluding only a narrow range at low temperatures, where it comes as a quasi-direct gap semiconductor. The transition, situated directly in the Γ-point, lies 3.3 meV below the first direct transition located near this point. The electronic density of states of ReS2 in the bulk and monolayer cases of ReS2 were analyzed. The molecular orbitals were built for both types of ReS2 structures as well as the electron difference density maps. For all types of ReS2 structures, an analysis of populations according to Mulliken and Voronoi was carried out. All calculated data is discussed in the context of weak quantum confinement in the 2D case.

An extensive assessment of the impacts of BaO on the mechanical and gamma-ray attenuation properties of lead borosilicate glass.

The current work deals with the synthesis of a new glass series with a chemical formula of 5Al2O3-25PbO-10SiO2-(60-x) B2O3-xBaO; x was represented as 5, 10, 15, and 20 mol%. The FT-IR spectroscopy was used to present the structural modification by rising the BaO concentration within the synthesized glasses. Furthermore, the impacts of BaO substitution for B2O3 on the fabricated borosilicate glasses were investigated using the Makishima-Mackenzie model. Besides, the role of BaO in enhancing the gamma-ray shielding properties of the fabricated boro-silicate glasses was examined utilizing the Monte Carlo simulation. The mechanical properties evaluation depicts a reduction in the mechanical moduli (Young, bulk, shear, and longitudinal) by the rising of the Ba/B ratio in the fabricated glasses. Simultaneously, the micro-hardness boro-silicate glasses was reduced from 4.49 to 4.12 GPa by increasing the Ba2+/B3+ ratio from 0.58 to 3.18, respectively. In contrast, the increase in the Ba/B ratio increases the linear attenuation coefficient, where it is enhanced between 0.409 and 0.448 cm-1 by rising the Ba2+/B3+ ratio from 0.58 to 3.18, respectively. The enhancement in linear attenuation coefficient decreases the half-value thickness from 1.69 to 1.55 cm and the equivalent thickness of lead is also reduced from 3.04 to 2.78 cm, at a gamma-ray energy of 0.662 MeV. The study shows that the increase in the Ba2+/B3+ ratio enhances the radiation shielding capacity of the fabricated glasses however, it slightly degrades the mechanical properties of the fabricated glasses. Therefore, glasses with high ratios of Ba2+/B3+ have high gamma-ray shielding ability to be used in hospitals as a shielding material.

Enhancing the stability and efficiency of carbon-based perovskite solar cell performance with ZrO2-decorated rGO nanosheets in a mesoporous TiO2 electron-transport layer.

Improving the role of electron-transport layers (ETLs) in carbon-based perovskite solar cells (CPSCs) is a promising method to increase their photovoltaic efficiency. Herein, we employed rGO sheets decorated with ZrO2 nanoparticles to increase the electron transport capability of mesoporous TiO2 ETLs. We found that the rGO/ZrO2 dopant enhanced the conductivity of the ETL, reducing the charge-transfer resistance at the ETL/perovskite interface and reducing charge recombination in the corresponding CPSCs. Notably, this dopant did not effectively change the transparency of ETLs, while increasing the light-harvesting ability of their own top perovskite layer by improving the crystallinity of the perovskite layer. The rGO/ZrO2-containing ETLs produced a champion efficiency of 15.21%, while devices with a net ETL recorded a maximum efficiency of 11.88%. In addition, the modified devices showed a higher stability behavior against ambient air than the net devices, which was linked to the passivated grain boundaries of the modified perovskite layers along with the improved hydrophobicity.

Nanoceramic-based coatings for corrosion protection: a review on synthesis, mechanisms, and applications.

Corrosion is a pervasive issue with significant economic and safety implications across various industries. Nanoceramic-based coatings have emerged as a promising solution for corrosion protection due to their unique properties and mechanisms. This review aims to comprehensively examine the synthesis, mechanisms, and applications of nanoceramic-based coatings for corrosion protection. The review begins by highlighting the importance of corrosion protection and its impact on different industries. It introduces nanoceramic-based coatings as a potential solution to address this challenge. The objective is to provide a thorough understanding of the synthesis methods, mechanisms, and applications of these coatings. The fundamental principles of corrosion and different corrosion mechanisms are discussed, along with the limitations of traditional corrosion protection methods. The review emphasizes how nanoceramic-based coatings can overcome these limitations and provide superior corrosion resistance. Various synthesis methods, including sol-gel, electrodeposition, and physical vapor deposition, are described in detail, along with the factors influencing the synthesis process. Recent advancements and innovations in nanoceramic coating synthesis techniques are also highlighted. This looks at how coatings made with tiny ceramic particles protect against corrosion. It examines the importance of small-scale details like particle size, shape, and what the particles are made of. The formation of passive layers, self-healing mechanisms, and barrier properties of nanoceramic coatings are explained. The diverse applications of nanoceramic coatings for corrosion protection in industries such as automotive, aerospace, and marine are comprehensively discussed. Case studies and examples demonstrating the significant corrosion resistance and improved performance achieved with nanoceramic coatings are presented.

Microstructure investigation, Electrical properties, and γ-rays' protection capacity for ZnO doped clay ceramic.

A series of ceramic samples fabricated based on ZnO doped different concentrations of natural clay according to the relation (1-x) ZnO - (x) clay; 5 wt% ≤ x ≤ 20 wt%. The samples were pressed and sintered at 1200 °C. The experimental techniques were used to characterize and measure the chemical composition, density, and current-voltage measurements for the fabricated ceramics samples. The measurements depict an increase in the I-V nonlinearity with raising the clay concentration, where the increase in clay by up to 20 wt% shifts breakdown voltage to a higher value of up to 390 V/cm and decreases leakage current to 55 mA/cm2. The examinations for the gamma-ray shielding capacity for the fabricated composites (utilizing Monte Carlo simulation) demonstrate enrichment of clay concentration between 5 wt% and 20 wt% reduced the linear attenuation coefficient for the fabricated ceramics by 23.15% and 8.66% at γ photon energy of 0.059 MeV and 1.252 MeV, respectively. The half-value thickness and lead's equivalent thickness increased along with a drop in the linear attenuation coefficient, but the radiation protection effectiveness of the fabricated ceramics increased.

Norm in cultivated honey in Malaysia and concomitant effective dose to consumers.

Present study concerns the radiological character of Malaysian honey. A total of 18 samples (representative of the various most common types) were obtained from various honey bee farms throughout the country. Using a high-purity germanium γ-ray spectroscopic system, the samples were analysed for the naturally occurring radionuclides 226Ra, 228Ra and 40K. The respective range of activities (in Bq/kg) was: 3.49 ± 0.35 to 4.51 ± 0.39, 0.99 ± 0.37 to 1.74 ± 0.39 and 41.37 ± 3.26 to 105.02 ± 6.91. The estimated associated committed effective doses were derived from prevailing data on national consumption of honey, the annual dose being found low compared with the UNSCEAR reference dose limit of 290 µSv y-1. The estimated threshold consumption rate for honey indicates a maximum intake of 339 g/d, which poses an insignificant radiological risk to public health; however, the total dietary exposure may not, the guidance level of 290 µSv y-1 being applicable to dietary intake of all foodstuffs. The study is in support of the cultivation of a healthy lifestyle, acknowledging prevailing radioactivity within the environment.

Graphene quantum dots (GQD) and edge-functionalized GQDs as hole transport materials in perovskite solar cells for producing renewable energy: a DFT and TD-DFT study.

This study investigated the potential suitability of graphene quantum dots (GQD) and certain edge-functionalized GQDs (GQD-3Xs) as hole transport materials (HTMs) in perovskite solar cells (PSCs). The criteria for appropriate HTMs were evaluated, including solubility, hole mobility, light harvesting efficiency (LHE), exciton binding energy (Eb), hole reorganization energy (λh), hole mobility, and HTM performance. It was found that several of the compounds had higher hole mobility than Spiro-OMeTAD, a commonly used HTM in PSCs. The open circuit voltage and fill factor of the suitable GQD and GQD-3Xs were found to be within appropriate ranges for HTM performance in MAPbI3 PSCs. GQD-COOH and GQD-COOCH3 were identified as the most suitable HTMs due to their high solubility, small λh, and appropriate performance.

Multilayer radiation shielding system with advanced composites containing heavy metal oxide nanoparticles: a free-lead solution.

With the use of multilayer materials such as concrete, mortar and ceramics that were fortified with PbO, WO3 and Bi2O3 nanoparticles, our study's objective was to produce a an effective photon shielding system. Experimental evaluation of the radiation shielding efficiency of two sets of samples with various thicknesses was conducted. The elemental content and morphology of the samples were corroborated by SEM and EDX studies, with ceramic samples exhibiting superior particle distribution and fewer voids than concrete and mortar specimens. The linear attenuation coefficient (LAC) was studied both experimentally and numerically using the Phy-X program, and it was found that the two sets of values were in satisfactory agreement. The values of LAC were consistently greater for samples with 30% of the selected heavy metal oxides than for those with 10%. The LAC for Cer-1 was 5.003 cm-1 at 0.059 MeV, whereas the corresponding LAC for Cer-2 was 2.123 cm-1. The LAC values were as follows: ceramics (5.003 cm-1), mortar (2.999 cm-1), concrete (2.733 cm-1), and the transmission factor (TF) examination of the multiple-layer specimens showed that the TF of the 3 cm thick multilayer sample was lower than that of the 2 cm thick sample and that both multilayer samples displayed better attenuation efficiency in comparison to single-layer specimens. The results show the possibility for employing multilayer structures with different densities, thicknesses, and sizes in suitable radiation shielding applications.

Physicochemical investigation of mercury sorption on mesoporous thioacetamide/chitosan from wastewater.

Mercury is a toxic environmental element, so it was necessary to prepare a new, highly efficient, cheap sorbent to remove it. A mesoporous thioacetamide/chitosan (MTA/CS) was manufactured via a simplistic strategy; the chitin deacetylation to gain chitosan (CS) and the addition of thioacetamide. The as-prepared MTA/CS was characterized using X-ray diffraction, EDX, SEM, FTIR, and BET surface analysis. According to the findings, the MTA/CS was effectively synthesized. The removal behaviors of Hg2+ onto MTA/CS composite were inspected, which suggested that the MTA/CS composite exhibited great sorption properties for Hg2+ in liquid solutions. The maximal Hg2+ sorption capacity was 195 mg/g. The effects of temperature, Hg2+ concentration, contacting time, and MTA/CS concentration on sorption were analyzed. The 2nd-order model and Langmuir isotherm were suitable for the physicochemical adsorption processes. Thermodynamic analysis showed that the Hg2+ adsorption process onto the MTA/CS composite is exothermic and occurred spontaneously. The desorption condition of Hg2+ from its loaded MTA/CS was also gained. Likewise, the MTA/CS sorbent was undoubtedly regenerated by 0.8 M NaNO3 80 min contacting and 1:50 S:L ratio. The versatility and durability of MTA/CS sorbent were investigated via nine sorption-extraction cycles. The optimum parameters were applied to wastewater. Based on the result, the as-prepared MTA/CS might be a potential sorbent for removing Hg2+ from liquid solutions.

Investigation of structural, thermal, and electrical characteristics of zirconium-doped lithium-phosphate glasses.

Zirconium-lithium-phosphate glasses were elaborated through the melting-quenching technique. The primary objective of this research is to investigate how the replacement of lithium oxide with zirconium oxide impacts the physical, thermal, mechanical, and electrical properties of the fabricated glasses. The result showed that the vitreous materials were obtained with a ZrO2 content lower than 1 mol%. Furthermore, it is found that incorporating ZrO2 in the glassy phosphate framework affects mal compatibility and increases the durability of the glassy samples. Analyzing the mechanical performance reveals that the incorporation of ZrO2 leads to enhancements in the elastic constants of the glasses, including the longitudinal modulus, shear modulus, Young's modulus, bulk modulus, and Poisson coefficient. The bond strengths are used to calculate and explain the glasses' Vickers hardness values. On the other hand, the infrared (IR) spectroscopy results reveal that replacing Li2O with ZrO2 oxide in the glassy matrix causes significant structural changes. Finally, the dielectric features of the prepared glasses versus frequency and temperature are analyzed. The significance lies in the fact that the replacement of lithium with zirconium leads to a reduction in the ionic conductivity of the glasses.

Tailored spectroscopic characteristics of a new type of CuO nanoparticles-inserted borate glass system: Samarium concentration tuning effect.

The demand for new glass hosts with emergent properties is constantly growing for various miniaturized applications. Thus, some new types of Sm2O3-activated strontium-telluro-alumino-magnesium-borate glasses with copper oxide nanoparticles (CuONps) insertion were made using melt-quenching approach. The obtained glasses were characterized to determine the effects of Sm2O3 concentration changes on their thermal, structural, and luminescence properties. XRD, FTIR, and HRTEM analyses of the samples verified their glassy nature, presence of different functional units and CuONps, respectively. DTA analysis showed excellent thermal stability of these glasses with a stability factor as much as 125 °C. The optical absorption properties of the glasses were highly sensitive to Sm3+ concentrations variation. The Judd-Ofelt intensity parameters of the glasses with and without CuONps followed the trend of Ω6˃Ω4˃Ω2 and Ω4˃Ω6˃Ω2, respectively. These glasses displayed 4 visible luminescence bands at 561, 598, 645, and 705 nm corresponding to 4G5/2 â†’ 6H5/2, 4G5/2 â†’ 6H7/2, 4G5/2 â†’ 6H9/2, and 4G5/2 â†’ 6H11/2 transitions in Sm3+. In addition, branching ratio above 80% and stimulated emission cross-section up to 135.82 × 10-23 cm2 were achieved. The stimulated emission cross-section and optical gain were enhanced due to the inclusion of CuONps in the glasses. These glasses may be useful for solid state laser and optical amplifier development.

Heavy alloy based on tungsten and bismuth: fabrication, crystal structure, morphology, and shielding efficiency against gamma-radiation.

W-Bi2O3 composites were fabricated using the hot isostatic pressing technique for the first time. The duration of the samples sintering was 3 minutes under conditions of high pressure and temperature. The study of microstructural features and chemical composition of sintered samples was carried out using scanning electron microscopy and energy-dispersive X-ray spectroscopy, respectively. The effect of temperature on the quality of the obtained W-Bi2O3 composites is determined. The densest samples were obtained at a pressure of 5 GPa and temperatures of 25 °C and 500 °C, the densities of which were 18.10 and 17.85 g cm-3, respectively. It is presented that high temperature exposure during sintering adversely affects both the composite density and microstructure due to the redox reaction accompanied by the reduction of Bi and the oxidation of W. The results of the W-Bi2O3 structure study using X-ray diffraction analysis showed that all samples included the main bulk-centered cubic W phase. The presence of the WO2 phase is noted only when the sintering temperature is increased up to 850 °C, which is confirmed by the appearance of diffraction peaks that correspond to 111 and 22-2 crystallographic planes. The shielding efficiency of the W-Bi2O3 composite against gamma radiation using the Phy-X/PSD software was evaluated. A Co60 isotope with an energy of 0.826-2.506 MeV was used as a source of gamma radiation. The calculation results were compared with those for Pb and Bi. Key shielding parameters such as the linear attenuation coefficient, half-value layer, tenth-value layer, mean free path, and effective atomic number are determined. The calculation results revealed that the W-Bi2O3 composite surpasses Pb and Bi in its shielding properties, which makes it promising for use as a prospective material for radiation shielding applications.

Optimizing gamma radiation shielding with cobalt-titania hybrid nanomaterials.

Cobalt-doped titania nanocomposites were fabricated to be utilized for radiation shielding aims. The chemical composition of the composites was measured using the energy-dispersive X-ray spectrometer. Moreover, the structure of the composites was evaluated using the X-ray diffractometer, and the morphology of the fabricated composites was presented using the scanning electron microscope. Furthermore, the γ-ray shielding properties were estimated using the Monte Carlo simulation between 0.059 and 2.506 MeV. The linear attenuation coefficient of the fabricated composites decreased by factors of 93% for all samples by raising the incident γ-energy between 0.059 and 2.506 MeV. Moreover, the partial replacement of the Ti4+ by Co3+ slightly enhanced the linear attenuation coefficient from 0.607 to 0.630 cm-1 when the Co3+ increased from 0 to 3.7 wt%. The improvement in the linear attenuation coefficient causes an enhancement in other radiation shielding properties.

First principles calculation to investigate the effect of Mn substitution on Cu site in CeCu3-x Mn x V4O12 (x = 0, 1, 2 and 3) system.

Structural, electronic, elastic and magnetic properties of CeCu3-x Mn x V4O12 (x = 0, 1, 2 and 3) system have been carried out through DFT using GGA, GGA+U and HF potential. The investigation of structural optimization reveals that lattice parameters of the understudy system is reliable with the reported results and are increasing with the Mn substitution due to their greater atomic radii as compare to Cu atom. Both the cohesive energy and the enthalpy show that CeCu3V4O12 is the most thermodynamically stable among these compounds. When Mn is replaced by Cu in these compounds, not only it become semi-metals, but the host compound also changes from non-magnetic to anti-ferromagnetic and their electrical resistance provides further credence to their electronic behavior. Mechanical stability, anisotropy, and ductility are all demonstrated through the elastic characteristics of these compounds. Due to anti-ferromagnetic ductile nature of the Mn base compounds, it is expected that the compounds in the system may use for spintronic application and in magnetic cloaking devices.

Assessment of Silicone Rubber/Lead Oxide Composites Enriched with Bi2O3, WO3, BaO, and SnO2 Nanoparticles for Radiation Shielding Applications.

This study aimed to prepare silicone rubber composites with heavy metal oxide nanoparticles for gamma ray shielding applications. Different heavy metal oxide nanoparticles were incorporated into the silicone rubber matrix, and the prepared composites were characterized for their thermal, mechanical, and radiation shielding properties. The density of the prepared SR samples ranged from 1.25 to 2.611 g·cm-3, with SR-2 having the highest density due to the presence of lead oxide. Additionally, the thermal stability of the materials improved with the addition of HMO nanoparticles, as indicated by TGA results. The prepared SR materials showed ultimate deformation displacement ranging from 14.17 to 21.23 mm, with the highest value recorded for SR-3 and the lowest for SR-2. We investigated the transmission factor (TF) of gamma rays through silicone rubber (SR) composites with different heavy metal oxide (HMO) nanoparticles. The addition of HMOs resulted in a decrease in TF values, indicating improved radiation shielding performance. The TF was found to be lowest in SR-5, which contained 15% of Bi2O3, WO3, BaO, and Zr2O3 each. The linear attenuation coefficient (LAC) of the SR samples was also evaluated, and it was found that the incorporation of HMOs increased the probability of photon interactions, leading to improved radiation protection effectiveness. The half-value layer (HVL) of the SR samples was also examined, and it was found that the addition of HMOs resulted in a significant reduction in HVL values, particularly at low energy levels. SR-5 had the lowest HVL among the group, while SR-2, SR-3, and SR-4 had higher HVL values. These results demonstrate the effectiveness of using HMOs in enhancing the radiation shielding properties of SR composites, particularly for low-energy gamma rays.

Intense up-conversion luminescence from Dy3+-doped multi-component telluroborate glass matrix: Role of CuO nanoparticles embedment.

This paper reports an intense up-conversion luminescence from Dy3+-doped strontium-telluro-alumino-magnesium-borate glasses for the first time. The samples were made via the melt-quenching method and characterized to determine the influence of various CuO nanoparticles contents change on their up-conversion emission traits. Absorption spectral data were used to calculate the Judd-Ofelt intensity parameters. The sample without CuO nanoparticles revealed two intense photoluminescence up-conversion emission peaks at 478 and 570 nm. In addition, CuO nanoparticles-activated sample displayed about 1.4-fold up-conversion emission intensity improvement due to strong light absorption in the visible to the infrared region at 799 nm excitation. The stimulated emission cross-section of the CuO nanoparticles-activated glasses was increased from 102.4 × 10-23 to 1301.1 × 10-23 cm2 (nearly 10-fold amplification) while the branching ratio was reduced to 66.9%. Thus, CuO nanoparticles as an additive in the current glass matrix enhanced the up-conversion emission and strengthened the associated nonlinear optical properties. CIE 1931 color matching revealed the influence of CuO in modifying the up-conversion color coordinates, thereby improving the white color purity. The achieved up-conversion emission coupled with the color tunability of the proposed glasses may be advantageous for the up-conversion UV tunable laser making.

Mechanical, Morphological, Thermal and the Attenuation Properties of Heavy Mortars Doped with Nanoparticles for Gamma-Ray Shielding Applications.

This study aimed to develop a mortar composite with improved gamma ray shielding properties using WO3 and Bi2O3 nanoparticles, as well as granite residue as a partial replacement of sand. The physical properties and effects of sand substitution and nanoparticle addition on the mortar composite were analyzed. TEM analysis confirmed the size of Bi2O3 and WO3 NPs to be 40 ± 5 nm and 35 ± 2 nm, respectively. SEM images showed that increasing the percentage of granite residues and nanoparticles improved the homogeneity of the mixture and decreased the percentage of voids. TGA analysis indicated that the thermal properties of the material improved with the increase in nanoparticles, without decreasing the material weight at higher temperatures. The linear attenuation coefficients were reported and we found that the LAC value at 0.06 MeV increases by a factor of 2.47 when adding Bi2O3, while it is enhanced by a factor of 1.12 at 0.662 MeV. From the LAC data, the incorporation of Bi2O3 nanoparticles can greatly affect the LAC at low energies, and still have a small but noticeable effect at higher energies. The addition of Bi2O3 nanoparticles into the mortars led to a decrease in the half value layer, resulting in excellent shielding properties against gamma rays. The mean free path of the mortars was found to increase with increasing photon energy, but the addition of Bi2O3 led to a decrease in MFP and better attenuation, making the CGN-20 mortar the most ideal in terms of shielding ability among the prepared mortars. Our findings on the improved gamma ray shielding properties of the developed mortar composite have promising implications for radiation shielding applications and granite waste recycling.

A DFT study on effective detection of ClCN gas by functionalized, decorated, and doped nanocone strategies.

Density Functional Theory (DFT) was employed to investigate the interaction between cyanogen chloride (ClCN) and the surface of a carbon nanocone (CNC). The findings of this research revealed that pristine CNC is not an ideal material to detect ClCN gas due to its minimal alterations in electronic properties. In order to enhance the properties of carbon nanocones, multiple methods were implemented. These included functionalizing the nanocones with pyridinol (Pyr) and pyridinol oxide (PyrO) as well as decorating them with metals such as boron (B), aluminium (Al) and gallium (Ga). Additionally, the nanocones were also doped with the same third-group metal (B, Al and Ga). The simulation results indicated that doping it with aluminium and gallium atoms yielded promising results. After a comprehensive optimization process, two stable configurations were obtained between the ClCN gas and the CNC-Al, and CNC-Ga structures (configurations S21, and S22) with E ads values of -29.11, and -23.70 kcal mol-1 respectively, using M06-2X/6-311G(d) level. The adsorption of ClCN on CNC-Al and CNC-Ga surfaces leads to a marked alteration in the electrical properties of these structures. Calculations reveal that the energy gap between the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) levels (E g) of these configurations increased in the range of 9.03% and 12.54%, respectively, thereby giving off a chemical signal. An analysis conducted by the NCI confirms that there is a strong interaction between ClCN and Al and Ga atoms in CNC-Al and CNC-Ga structures, which is represented by the red color in the RDG isosurfaces. Additionally, the NBO charge analysis reveals that significant charge transfer is present in S21 and S22 configurations (190 and 191 |me|, respectively). These findings suggest that the adsorption of ClCN on these surfaces impacts the electron-hole interaction, which subsequently alters the electrical properties of the structures. Based on the DFT results, the CNC-Al and CNC-Ga structures, which have been doped with aluminium and gallium atoms, respectively, have the potential to serve as good candidates for detecting ClCN gas. Among these two structures, the CNC-Ga structure emerged as the most desirable one for this purpose.

Grafting red clay with Bi2O3 nanoparticles into epoxy resin for gamma-ray shielding applications.

We developed new composites for photons shielding applications. The composite were prepared with epoxy resin, red clay and bismuth oxide nanoparticles (Bi2O3 NPs). In order to establish which ratio of red clay to Bi2O3 NPs provides the best shielding capabilities, several different ratios of red clay to Bi2O3 NPs were tested. The transmission factor (TF) was calculated for two different thicknesses of each sample. From the TF data, we found that epoxy resin materials have a high attenuation capacity at low energy. For ERB-10 sample (40%Epoxy + 50% Red clay + 10% Bi2O3 NPs), the TF values are 52.3% and 14.3% for thicknesses of 0.5 and 1.5 cm (at 0.06 MeV). The composite which contains the maximum amount of Bi2O3 nanoparticles (40%Epoxy + 50% Red clay + 10% Bi2O3 NPs, coded as ERB-30) has lower TF than the other composites. The TF data demonstrated that ERB-30 is capable of producing more effective attenuation from gamma rays. We also determined the linear attenuation coefficient (LAC) for the prepared composites and we found that the LAC increases for a given energy in proportion to the Bi2O3 NPs ratio. For the ERB-0 (free Bi2O3 NPs), the LAC at 0.662 MeV is 0.143 cm-1, and it increases to 0.805 cm-1 when 10% of Bi2O3 NPs is added to the epoxy resin composite. The half value layer (HVL) results showed that the thickness necessary to shield that photons to its half intensity can be significantly lowered by increasing the weight fraction of the Bi2O3 NPs in the epoxy resin composite from 0 to 30%. The HVL for ERB-20 and ERB-30 were compared with other materials such as (Epoxy as a matrix material and Al2O3, Fe2O3, MgO and ZrO2 as filler oxides in the matrix at 0.662 MeV. The HVL values for ERB-20 and ERB-30 are 4.385 and 3.988 cm and this is lower than all the selected epoxy polymers.