Search

A comprehensive study of photon interaction features has been made for some alloys containing Pd and Ag content to evaluate its possible use as alternative gamma radiations shielding material. The mass attenuation coefficient (μ/ρ) of the present alloys was measured at various photon energies between 81 keV–1333 keV utilizing HPGe detector. The measured μ/ρ values were compared to those of theoretical and computational (MCNPX code) results. The results exhibited that the μ/ρ values of the studied alloys are in the same line with results of WinXCOM software and MCNPX code results at all energies. Moreover, Pd75/Ag25 alloy sample has the maximum radiation protection efficiency (about 53% at 81 keV) and lowest half value layer, which shows that Pd75/Ag25 has superior gamma radiation shielding performance among the other compared alloys. Keywords: Alloys, Shielding material, MCNPX, Photon, HPGe detector

The lead element or its salts are good radiation shielding materials. However, their toxic effects are high. Due to less toxicity of bismuth salts, the radiation shielding properties of the bismuth salts have been investigated and compared to that of lead salts to establish them as a better alternative to radiation shielding material to the lead element or its salts. The transmission geometry was utilized to measure the mass attenuation coefficient (μ/ρ) of different salts containing lead and bismuth using a high-resolution HPGe detector and different energies (between 81 and 1333 keV) emitted from point sources of 133Ba, 57Co, 22Na, 54Mn, 137Cs, and 60Co. The experimental μ/ρ results are compared with the theoretical values obtained through WinXCOM program. The theoretical calculations are in good agreement with their experimental ones. The radiation protection efficiencies, mean free paths, effective atomic numbers and electron densities for the present compounds were determined. The bismuth fluoride (BiF3) is found to have maximum radiation protection efficiency among the selected salts. The results showed that present salts are more effective for reducing the intensity of gamma photons at low energy region. Keywords: Lead, Bismuth, Photon, HPGe detector, Radiation protection efficiency

In the present work, we determined the gamma-ray attenuation characteristics of eight different polymers(Polyamide (Nylon 6) (PA-6), polyacrylonitrile (PAN), polyvinylidenechloride (PVDC), polyaniline (PANI), polyethyleneterephthalate (PET), polyphenylenesulfide (PPS), polypyrrole (PPy) and polytetrafluoroethylene (PTFE)) using transmission geometry utilizing the high resolution HPGe detector and different radioactive sources in the energy range 81–1333 keV. The experimental linear attenuation coefficient values are compared with theoretical data (WinXCOM data). The linear attenuation coefficient of all polymers reduced quickly with the increase in energy, at the beginning, while decrease more slowly in the region from 267 keV to 835 keV. The effective atomic number of PVDC and PTFE are comparatively higher than the Zeff of the remaining polymers, while PA-6 possesses the lowest effective atomic number. The half value layer results showed that PTFE (C2F4, highest density) is more effective to attenuate the gamma photons. Also, the theoretical results of macroscopic effective removal cross section for fast neutrons (∑R) were computed to investigate the neutron attenuation characteristics. It is found that the ∑R values of the eight investigated polymers are close and ranged from 0.07058 cm−1 for PVDC to 0.11510 cm−1 for PA-6. Keywords: Polymer, Neutron, Gamma photon, Attenuation, Shielding

The mass attenuation coefficients, effective atomic numbers and electron densities of different parts (aerial parts, root and flower) of four medicinal aromatic plants (Pimpinella tragium subsp. lithophila, Scutellaria orientalis subsp. orientalis, Tanacetum abrotanifolium and Stachys byzantina c. koch) have been determined experimentally using transmission beam method for gamma energies of 13.92, 17.75, 20.78, 26.34 and 59.54 keV. The obtained mass attenuation coefficients, effective atomic numbers and electron densities were validated using WinXCOM program and good agreements were obtained for all samples. The aerial parts of the Scutellaria orientalis subsp. orientalis was found to having the maximum mass attenuation coefficients and effective atomic numbers values among the present samples. The root part of the Scutellariaorientalis subsp. orientalis has bigger values of effective electron density within the selected samples The effective atomic numbers for the present samples lie in the 3.117–6.932 range and the effective electron densities lie in the range of (0.272–1.672)x1025 electrons/g. Keywords: Medicinal aromatic plants, Radiation, Mass attenuation coefficient, Effective atomic number, Effective electron density

In this study, the gamma radiation attenuation features of barium zirconat, barium titanate (IV), magnesium nitride, barium pyrophosphate and silicon carbide were studied using the narrow beam geometrical setup in the energy range of 81 keV–1333 keV. The mass attenuation coefficients have been measured and then used to obtain half value layers, mean free paths and effective atomic numbers of the present materials. It is found that the change in the mass attenuation coefficient is considerable for low photon energies (between 81 and 276 keV), whereas the change in this parameter is comparatively small between 303 and 835 keV photon energies. At high energies (1173, 1275 and 1333 keV), the results showed that the mass attenuation coefficient values for all samples are almost the same which revealed that the present ceramics does not have a significant effect on the amount of attenuation of photon at higher energies. The radiation protection efficiency results revealed that BaZrO3 has the maximum capability in attenuation of gamma photons followed by BaTiO3 and Ba2P2O7, especially at low energies. Keywords: Gamma radiation, Attenuation, Ceramic, Effective atomic number, Radiation protection efficiency

The mass attenuation coefficients (μ/ρ) of food waste samples (pomegranate peel, acorn cap, lemon peel, mandarin peel, pumpkin peel, grape peel, orange peel, pineapple peel, acorn peel and grape stalk) have been measured employing a Si(Li) detector at 13.92, 17.75, 20.78, 26.34 and 59.54 keV. Also, the theoretical values of the mass attenuation coefficients have been evaluated utilizing mixture rule from WinXCOM program. The results showed that the lemon peel has the highest values of μ/ρ among the selected samples. From the obtained mass attenuation coefficients, we determined some absorption parameters such as effective atomic number (Zeff), electron density (NE) and molar extinction coefficient (ε). It was found that the Zeff values of all food wastes lie within the range of 4.034–7.595, whereas the NE of the studied food wastes was found to be in the range of 0.301–1.720 × 1025 (electrons/g) for present energy region. Keywords: Food waste, Photon, Mass attenuation coefficient, Effective atomic number, Molar extinction coefficient

Shielding parameter of eight (A–H) selected soil samples collected from different sites in Bingöl city and Genç district, Turkey have been comprehensively measured with fifteen different photon energies in the energy range from 13.94 keV to 88.04 keV. The soil samples were irradiated with 100 mCi 241Am, 10 mCi 133Ba and 40 mCi 109Cd radioactive point source using transmission geometry arrangement. The results were compared with those obtained by WinXCom and FFAST programs. The experimental results were found to be very close to both WinXCom and FFAST results. In addition, the effective atomic number, effective electron density, radiation protection efficiency and exposure buildup factor were determined using the obtained mass attenuation coefficients and standard formula. The results showed that the mass attenuation coefficients, as well as the effective atomic number of soil A and soil G, are relatively higher than those of other soils, which signify that both soils A and G provide superior shielding from gamma and X-rays. Keywords: Transmission geometry, Soil, Shielding parameters, Mass attenuation coefficient, Exposure buildup factor

This study investigates how gamma rays, neutrons, and electrons interact with five commonly found indoor plants: Spathiphyllum wallisii (SW), Ficus elastica (FE), Dieffenbachia camilla (DC), Schefflera arboricola (SA), and Ficus benjamina (FB). Utilizing experimental measurements (with HPGe detector), Monte Carlo simulations (GEANT4 and FLUKA), and theoretical calculations (ESTAR and WinXCOM), some radiation interaction parameters for gamma rays, fast neutrons, thermal neutrons, and electrons were determined. Secondary particle generation was also analyzed to provide a comprehensive assessment. The determined linear attenuation coefficients with the help of the WinXCOM are 0.1376, 0.1662, 0.1385, 0.1651 and 0.1698 cm -1 for SW, FE, DC, SA and FB, respectively. The calculated total macroscopic cross sections for indoor plants in the same sample order are 2.0290, 2.0350, 2.0285, 2.0363 and 2.0362 cm -1 . Among the investigated plants, FB exhibited the highest gamma ray interaction, while SA and FB showed superior interaction against fast neutrons compared to SW and DC. The findings reveal significant variations in interaction effectiveness and secondary radiation production across these plants, offering valuable insights for radiation safety and environmental health evaluations., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Ltd. All rights reserved.)

Vitamin K is one of the most important fat-soluble vitamins and while there are two main types of vitamin K in nature, known as K1 (phylloquinone) and K2 (menaquinones), there is also a synthetic type of vitamin K known as K3 (menadione). Recent studies have shown that it is crucial to know the non-covalent interactions, ADME and molecular docking of molecules in different solvent media. Therefore, we have performed some quantum chemical calculations, ADME and intra-and intermolecular interaction calculations of a number of K1, K2 and K3 such as K1-water (K1 + W), K1-methanol (K1 + M), K1-triacetin (K1 + T), K2-water (K2 + W), K2-methanol (K2 + M), K2-triacetin (K2 + T), K3-water (K3 + W), K3-methanol (K3 + M), K3-triacetin (K3 + T) performed by Density Functional Theory (DFT) and Multiwfn: A multifunctional wavefunction analyzer. Molecular structures, HOMO-LUMO energies, MEP and electronic properties have been calculated and described using DFT at the level of B3LYP/6-311G (d,p) level. The nature of the molecular interactions between vitamin K and solvents such as water, methanol and triacetin were also investigated using topological analyses such as atoms in molecule (AIM), non-covalent interaction index (NCI), reduced density gradient (RDG), Localized orbital locator (LOL) and electron localization function (ELF). In addition, FMO for electronic transitions, MEP for electrophilic and nucleophilic attack, ADME to investigate how a chemical is processed by a living organism, and Fukui functions to determine electron density are explained. Finally, molecular docking was used to determine the biological activity of the vitamin K., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier B.V. All rights reserved.)

Ionizing radiation is vital in various fields but poses health risks, necessitating effective shielding. This study investigated the photon-shielding properties of polyester-based ternary composites with barite (BaSO 4 ) and tungsten (W) using experimental methods, theoretical calculations, and Monte Carlo simulations for energies between 81 keV and 1332.5 keV. WINXCOM was utilized for the theoretical predictions, and the MCNP6 and PHITS 3.22 algorithms were employed for the simulations. According to the results, the simulation, theoretical, and experimental data all closely aligned. At 81 keV, the composite containing the highest amount of tungsten (PBaW50) had the highest mass attenuation coefficient (3.7498 cm 2 /g) and linear attenuation coefficient (12.9676 cm -1 ). Furthermore, for a sample that was 1 cm thick, PBaW50 offered 99.88% protection at 81 keV and had the lowest HVL and TVL values. PBaW50 exhibited attenuation capabilities, making it appropriate for use in industrial, medical, and aerospace settings. In summary, the findings of this study underscore the potential of polyester-based composites doped with barite and tungsten as effective materials for gamma radiation shielding. The PBaW50 sample, in particular, stands out for its attenuation performance, making it a viable option for a wide range of applications where durable and efficient radiation shielding is essential.

This study aimed to investigate the effect of diabetes on radiation attenuation parameters of the femur and tibia of rats using Monte Carlo Simulations. First, control and diabetic rats were identified and tibias and femurs were removed. Then, the elemental ratios of the bones obtained were calculated using EDS (Energy Dissipative X-ray Spectroscopy). Therefore, radiation permeability properties of control and diabetic bones were simulated by using the content ratios in the bones in MCNP6 (Monte Carlo N-Particle) and PHITS (Particle and Heavy Ion Transport code System) 3.22 and Stopping and Range of Ions in Matter (SRIM) simulation codes. Attenuation coefficient results were compared with the NIST database via XCOM. Although differences in absorption coefficients are observed at low energies, these differences disappear as the energy increases., Competing Interests: Declaration of competing interest ■ The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2024 Elsevier Ltd. All rights reserved.)

In this study, inorganic compound (Bi 2 (WO 4 ) 3 ) was added into the composite to improve the radiation shielding properties of polymer composite. A polymer matrix was prepared by combining unsaturated polyester resin with methyl ethyl ketone peroxide and cobalt octoate (6%), and Bi 2 (WO 4 ) 3 was added to this polymer matrix at different ratios as filling material. In order to investigate the gamma radiation attenuation properties of the obtained polymer composites, mass attenuation coefficients, radiation shielding efficiencies, radiation transmission factors, linear attenuation coefficients, half values layer, tenth values layer, mean free path values, effective atomic numbers and effective electron densities parameters were obtained. Experimental studies were carried out with the help of HPGe detector at 22 different energies emitted from 22 Na, 54 Mn, 57 Co, 60 Co, 133 Ba, 137 Cs, 152 Eu and 241 Am radioactive sources in the photon energy range of 59.5-1408.0 keV. Each obtained experimental result was compared with the theoretical results. It was observed that the sample encoded with BiWO20 is the best radiation shielding material among all studied composites (except 59.5 keV)., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier Ltd. All rights reserved.)

Context: Oligothiophenes have long been used as model compounds to understand the chemistry of polythiophenes. Herein, we have some quantum chemical calculations and intra- and inter-molecular interaction calculations of a series of oligothiophenes such as terthiophene, quintetthiophene, sevensthiophene, terthiophene-terthiophene, terthiophene-water, terthiophene-methanol, and terthiophene-chloroform performed by time-dependent density functional theory (TD-DFT), density functional theory (DFT), and Multiwfn: a multifunctional wavefunction analyzer. The UV-vis spectra, HOMO-LUMO energies, NBO analysis, MEP, molecular structures, and electronic properties were computed using DFT/TD-DFT at the level of B3LYP/6-31+ G (d,p) and described. The nature of molecular interactions between terthiophene and solvents like water, methanol, and chloroform were also investigated using non-covalent interaction index (NCI), reduced density gradient (RDG), localized orbital locator (LOL), and electron localization function (ELF) topological analyses. Besides, Fukui functions and energy of population density-of-states were computed using the same method. The calculation results show that there are some changes in the terthiophene with the addition of solvent to the medium., Methods: DFT calculations were performed using the Gaussian 09 software and GaussView 5.0 visulation program. Multiwfn software is used to calculate the reduced density gradient (RDG) scatterplots, non-covalent interactions (NCI), ELF, LOL, Fukui analysis, and energy of population density-of-states of oligothiophenes., (© 2023. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

Ferrites are ceramic oxide materials consisting of mainly iron oxide and they have become massively important materials commercially and technologically, having a multitude of uses and applications. The protection against neutron-gamma mixed radiation is crucial in several nuclear applications. From this standpoint, mass attenuation coefficient, radiation protection efficiency and transmission factor of some ferrites namely barium, strontium, manganese, copper and cadmium ferrite has been computed using Geant4 and FLUKA simulations. Based on the simulated mass attenuation coefficient, other significant parameters such as linear attenuation coefficient, effective atomic and electron number, conductivity, half value layer, and mean free path were calculated for the selected ferrite materials. The validation of Monte Carlo geometry has been provided by comparing the mass attenuation coefficient results with standard WinXCom data. Gamma ray exposure buildup factors were computed using geometric progression fitting formula for the chosen ferrites in the energy range 0.015-15 MeV at penetration depths up to 40 mfp. The findings of the present work reveal that among the studied ferrites, barium ferrite and copper ferrite possess superior gamma ray and fast neutron attenuation capability, respectively. The present work provides a comprehensive investigation of the selected iron oxides in the field of neutron and gamma ray., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023. Published by Elsevier Ltd.)

Objective: The aim of this study is to categorize the risk groups of patients with oropharyngeal carcinoma (OPC) according to p16 and p53 status, smoking/alcohol consumption history, and other prognostic factors., Study Design: The immunostaining of p16 and p53 of 290 patients was retrospectively evaluated. The history of smoking/alcohol consumption of each patient was noted. p16 and p53 staining patterns were reviewed. The results were compared with demographic findings and prognostic factors. Risk groups have been classified for the p16 status of patients., Results: The median follow-up was 47 months (range 6-240). Five-year disease-free survival (DFS) rates for patients with p16 (+) and (-) were 76% and 36%, and overall survival rates were 83% vs 40%, respectively (HR = 0.34 [0.21-0.57], P < .0001), HR = 0.22 [0.12-0.40] P < .0001, respectively). p16(-), p53(+), heavy smoking/alcohol consumption, performance status; advanced T and N stages in patients with p16(-), and continuing smoking/alcohol consumption after treatment were found to be unfavorable risk factors. Five-year overall survival rates were 95%, 78%, and 36% for low, intermediate, and high-risk groups, respectively., Conclusions: The results of our study have shown that p16 negativity in patients with oropharyngeal cancer was found to be an important prognostic factor, especially for those with lower p53 expression and not smoking/consuming alcohol., (Copyright © 2023 Elsevier Inc. All rights reserved.)

The shielding efficiencies of gamma and neutron radiations for ternary composites containing polyester resin, polyacrylonitrile and gadolinium (III) sulfate at different ratios were investigated in the present study. In order to investigate the gamma radiation shielding capacity of the produced ternary composites, linear and mass attenuation coefficients, half value layer, effective atomic number and radiation protection efficiency parameters were determined experimentally, theoretically and using the GEANT4 simulation code. The gamma shielding capabilities of the composites were studied in the photon energy range of 59.5-1332.5 keV. In order to investigate the neutron shielding abilities of composites, inelastic, elastic, capture and transport numbers, total macroscopic cross section and mean free path parameters were determined with the help of GEANT4 simulation code. In addition, the number of transmitted neutrons at different sample thicknesses and neutron energies were also determined. It was observed that gamma radiation shielding properties were improved due to the increasing amount of gadolinium (III) sulfate and neutron shielding properties were improved due to the increasing amount of polyacrylonitrile. While the composite coded P0Gd50 exhibits a better gamma radiation shielding ability than the others, the neutron shielding of the sample coded P50Gd0 is also more favorable than the others., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier Ltd. All rights reserved.)

Background: We aimed to evaluate patients with nasopharyngeal carcinoma (NPC) in a nonendemic population., Methods: In a national, retrospective, multicenteric study, 563 patients treated with intensity modulated radiotherapy at 22 centers between 2015 and 2020 were analyzed., Results: Median age was 48 (9-83), age distribution was bimodal, 74.1% were male, and 78.7% were stage III-IVA. Keratinizing and undifferentiated carcinoma rates were 3.9% and 81.2%. Patients were treated with concomitant chemoradiotherapy (48.9%), or radiotherapy combined with induction chemotherapy (25%) or adjuvant chemotherapy (19.5%). After 34 (6-78) months follow-up, 8.2% locoregional and 8% distant relapse were observed. Three-year overall survival was 89.5% and was lower in patients with age ≥50, male sex, keratinizing histology, T4, N3 and advanced stage (III-IVA)., Conclusions: Patients with NPC in Turkey have mixed clinical features of both east and west. Survival outcomes are comparable to other reported series; however, the rate of distant metastases seems to be lower., (© 2023 Wiley Periodicals LLC.)

The aim of present investigation is to fabricate TiO 2 reinforced novel composites as an alternate nuclear radiation shields. Unsaturated polyester resin has been reinforced by the incorporation of different weight proportions of titanium dioxide (5, 10, 15 and 20 wt%) nanoparticles. Accordingly, mass and linear attenuation coefficients (μ m & μ), half and tenth value layers (HVL & TVL), relaxation length (λ) and effective atomic numbers (Z eff ) have been computed. Gamma ray transmission set up has been employed for the determination of experimental μ m values and consistency of experimental outcomes has been compared with the induced results from WinXCom program and Geant4 simulation code. Moreover, discrepancy of fast neutron removal cross section with the increasing TiO 2 content in the prepared composites has been studied. Additionally, structural properties in terms of XRD, SEM, RAMAN, FTIR and mechanical properties in terms of compressive strength have been analysed. The findings of this study revealed that the addition of TiO 2 nanoparticles improved the mechanical, nuclear shielding and structural properties of composites. The best gamma ray shielding competency has been showed by the highest TiO 2 addition (20%) composite. All in all, UPR + TiO2 composites have been identified as promising alternative radiation shielding candidates owning to their cost effectiveness, ease of processing, good dispersion and lightweightness., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier Ltd. All rights reserved.)

This work presents a detailed radiation shielding study for polymer composites filled with Boron and Molybdenum additives. The chosen novel polymer composites were produced at different percentages of the additive materials to provide a proper evaluation of their neutron and gamma-ray attenuation abilities. The effect of additive particle size on the shielding characteristics was further investigated. On the gamma-ray side, simulation, theoretical and experimental evaluations were performed in a wide range of photon energies varying from 59.5 keV to 1332.5 keV with help of MC simulations (GEANT4 and FLUKA), WinXCOM code, a High Purity Germanium Detector, respectively. A remarkable consistency was reported between them. On the neutron shielding side, the prepared samples produced with nano and micron particle size additives were additionally examined by providing fast neutron removal cross-section (Σ R ) and the simulated neutron transmissions through the prepared samples. The samples filled with nano sized particles show better shielding capability than the one filled with micron sized particles. In other words, a new polymer shielding material that does not contain toxic content is introduced: the sample codded N-B0Mo50 exhibits superior radiation attenuation., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2023 Elsevier Ltd. All rights reserved.)

Essential oils are volatile oil-like liquids with a characteristic strong smell and taste. They are formed in plants and are then extracted. Essential oils have extremely strong physiological and pharmacological properties, which are used in the medicine, cosmetics, and food industries. In this study, the molecules caryophyllene oxide, β -pinene, 1,8-cineol, α-cubebene, and β-caryophyllene, which are the molecules with the highest contents in the essential oil of the plant mentioned in the title, were selected and theoretical calculations describing their interactions with water were performed. Because oil-water mixtures are very important in biology and industry and are ubiquitous in nature, quantum chemical calculations for binary mixtures of water with caryophyllene oxide, β-pinene, 1,8-cineol, α-cubebene, and β-caryophyllene were performed using the density functional theory (DFT)/B3LYP method with a basis of 6-31 G (d, p). Molecular structures, HOMO-LUMO energies, electronic properties, reactivity (ELF, LOL, and Fukui), and NCI-RDG and molecular electrostatic potential (MEP) on surfaces of the main components of Phlomis bruguieri Desf. essential oil were calculated and described.

The physicochemical properties of binary systems are of great importance for the application of the latter. We report on the investigation of an ammonium sulfamate-urea binary system with different component ratios using a combination of experimental (FTIR, XRD, TGA/DSC, and melting point) and theoretical (DFT, QTAIM, ELF, RDG, ADMP, etc.) techniques. It is shown that, at a temperature of 100 °C, the system under study remains thermally and chemically stable for up to 30 min. It was established using X-ray diffraction analysis that the heating time barely affects the X-ray characteristics of the system. Data on the aggregate states in specified temperature ranges were obtained with thermal analysis and determination of the melting point. The structures of the ammonium sulfamate-urea system with different component ratios were optimized within the density functional theory. The atom-centered density matrix propagation calculation of the ammonium sulfamate-urea system with different component ratios was performed at temperatures of 100, 300, and 500 K. Regardless of the component ratio, a regular increase in the potential energy variation (curve amplitude) with an increase in temperature from 100 to 500 K was found.

In this study, radiation protection efficiency (RPE) for the coded as UP-Ba0, UP-Ba25, UP-Ba50, UP-Ba75 and UP-Ba100 at different sample thicknesses, total mass attenuation coefficient (μ/ρ), linear attenuation coefficients (μ), half value layers (HVL), tenth value layers (TVL), mean free paths (MFP), effective atomic numbers (Z eff ) and effective electron densities (N E ) were determined at various gamma energies between 59.5 and 1408.0 keV. With the help of the geometric progression (G-P) fitting method, the energy absorption build-up factor (EABF) and exposure build-up factor (EBF) values were calculated in the energy range from 0.015 MeV to 15 MeV for the produced composites. HPGe detector and eight radioactive sources ( 241 Am, 152 Eu, 137 Cs, 133 Ba, 60 Co, 57 Co, 54 Mn and 22 Na) were utilized in the experiment. Experimental results were compared with theoretical calculations and it has been observed that there is a good agreement between theoretical and experimental results. It was observed that RPE, μ/ρ, μ, Z eff and N E parameters increased with increasing barite amount and decreased with increasing energy, while the opposite situation was observed in HVL, TVL and MFP parameters. EABF and EBF values increase with increasing penetration depth. As a result, UP-Ba100 is a good radiation absorber according to the other studied barite filled polymer composites., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2022 Elsevier Ltd. All rights reserved.)

Imidazole derivatives have found wide application in organic and medicinal chemistry. In particular, benzimidazoles have proven biological activity as antiviral, antimicrobial, and antitumor agents. In this work, we experimentally and theoretically investigated N-Butyl-1H-benzimidazole. It has been shown that the presence of a butyl substituent in the N position does not significantly affect the conjugation and structural organization of benzimidazole. The optimized molecular parameters were performed by the DFT/B3LYP method with 6-311++G(d,p) basis set. This level of theory shows excellent concurrence with the experimental data. The non-covalent interactions that existed within our compound N-Butyl-1H-benzimidazole were also analyzed by the AIM, RDG, ELF, and LOL topological methods. The color shades of the ELF and LOL maps confirm the presence of bonding and non-bonding electrons in N-Butyl-1H-benzimidazole. From DFT calculations, various methods such as molecular electrostatic potential (MEP), Fukui functions, Mulliken atomic charges, and frontier molecular orbital (HOMO-LUMO) were characterized. Furthermore, UV-Vis absorption and natural bond orbital (NBO) analysis were calculated. It is shown that the experimental and theoretical spectra of N-Butyl-1H-benzimidazole have a peak at 248 nm; in addition, the experimental spectrum has a peak near 295 nm. The NBO method shows that the delocalization of the aσ-electron from σ (C1-C2) is distributed into antibonding σ* (C1-C6), σ* (C1-N26), and σ* (C6-H11), which leads to stabilization energies of 4.63, 0.86, and 2.42 KJ/mol, respectively. Spectroscopic investigations of N-Butyl-1H-benzimidazole were carried out experimentally and theoretically to find FTIR vibrational spectra.

The aim of this study is to evaluate both buildup factors and photon attenuation effectiveness of some borate glasses doped by Cd, Fe, V, and Bi. The mass attenuation coefficients (μ m ) of these glass systems have been calculated via MCNP6 and GEANT4 computer simulation codes over 0.02-10 MeV energy range and compared with the theoretical results of WinXCOM program. And then, half-value layer, (HVL), mean free path (MFP), and effective atomic number (Z eff ) for the different content based glasses have been determined. Through G-P fitting process, exposure buildup factors (EBF) have been found in the energy range of 0.015-15 MeV up to 40 mfp. It can be concluded that SrBiO20 glass is alternative material in terms of photon attenuation, respectively., Competing Interests: Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2022 Elsevier Ltd. All rights reserved.)

This study aims to experimentally and theoretically examine the plant Aethionema sancakense , which was determined as a new species and whose essential oil and fatty acid compositions were characterized by GC/GC-MS technique. Linoleic acid (23.1%), α-humulene (19.8%), camphene (13.9%), and heptanal (9.7%) were found to be the major essential oil components of A. sancakense aerial part structures. The quantum chemical calculations of these four molecules that are very important to this plant were performed using the density functional method (DFT)/B3LYP with the 6-31 G (d, p) basis set in the ground state for the gas phase. The molecular structures, HOMO-LUMO energies, electronic properties, Fukui functions, and molecular electrostatic potential (MEP) surfaces of the major constituents of Aethionema sancakense essential oil were calculated and interpreted. Finally, the RDG-NCI analysis of these molecules was performed to determine the non-covalent interactions present within the molecules.

Background: To assess and report clinical outcomes after carotid sparing intensity-modulated radiotherapy for early stage laryngeal cancer., Methods: We retrospectively analyzed 201 patients with early stage glottic laryngeal cancer treated with carotid sparing intensity-modulated radiotherapy (IMRT)/volumetric modulated arc therapy (VMAT) techniques in six TROD centers., Results: After a median follow-up of 31 months the actuarial 1- and 3-year local and locoregional control rates were 99.4% and 94.7%, 98.4% and 93%, respectively. T classification, anterior commissure involvement, IMRT technique, and type of fractionation were not found to be prognostic for local control. Overall, eight patients had lost their organ function due to recurrence or toxicity. Grade 3 and 4 acute laryngeal edema was seen in eight (4%) and one (0.5%) of patients, respectively. Grade 3 and 4 late laryngeal edema developed in two (1%) and one patient (0.5%), respectively., Conclusion: Oncologic outcomes of patients treated with carotid sparing IMRT were excellent; comparable with historical series, with acceptable side effects. Longer follow-up is needed to estimate long term effect on stroke., (© 2022 Wiley Periodicals LLC.)

Soda lignin is a by-product of the soda process for producing cellulose from grassy raw materials. Since a method for the industrial processing of lignin of this type is still lacking, several research teams have been working on solving this problem. We first propose a modification of soda lignin with sulfamic acid over solid catalysts. As solid catalysts for lignin sulfation, modified carbon catalysts (with acid sites) and titanium and aluminum oxides have been used. In the elemental analysis, it is shown that the maximum sulfur content (16.5 wt%) was obtained with the Sibunit-4 ® catalyst oxidized at 400 °C. The incorporation of a sulfate group has been proven by the elemental analysis and Fourier-transform infrared spectroscopy. The molecular weight distribution has been examined by gel permeation chromatography. It has been demonstrated that the solid catalysts used in the sulfation process causes hydrolysis reactions and reduces the molecular weight and polydispersity index. It has been established by the thermal analysis that sulfated lignin is thermally stabile at temperatures of up to 200 °C. According to the atomic force microscopy data, the surface of the investigated film consists of particles with an average size of 50 nm. The characteristics of the initial and sulfated β-O-4 lignin model compounds have been calculated and recorded using the density functional theory.

The hexachlorocyclotriphosphaze compound (N 3 P 3 Cl 6 , HCCP) was reacted with excess (E)-(1-(4'-oxyphenyl)-3-(substituted-phenyl)prop-2-en-1-ones (2-11) to produce hexakis[(1-(4-oxyphenyl)-3-(substituted-phenyl)prop-2-en-1-one)]cyclotriphosphazenes (CP 2-11) . The structures of products (CP 2-11) were confirmed using elemental analysis, FT-IR, MS spectral analysis as well as 31 P, 1 H and 13 C-APT NMR techniques and their thermal properties determined by TGA and DSC techniques. The HOMO-LUMO energy gap and chemical reactivity identifiers were calculated and HOMO and LUMO images were viewed. According to the calculations, all the chemical potential values of CP 2-11 are negative and it shown that the molecules are stable. The in vitro cytotoxic of CP 2-11 investigated and their activity potentials were evaluated by molecular docking studies with Autodock Vina softwares. CP 2-11 compounds were found to demonstrate cytotoxic activity against human cancer cell lines (A2780, LNCaP and PC-3). The CP 2-11 compounds reduced the cell viability against all cancer cell lines in the range 36%-90% especially. The results showed that these compounds are powerful candidate molecules for pharmaceutical applications.

Betulin is an important triterpenoid substance isolated from birch bark, which, together with its sulfates, exhibits important bioactive properties. We report on a newly developed method of betulin sulfation with sulfamic acid in pyridine in the presence of an Amberlyst ® 15 solid acid catalyst. It has been shown that this catalyst remains stable when being repeatedly (up to four cycles) used and ensures obtaining of sulfated betulin with a sulfur content of ~10%. The introduction of the sulfate group into the betulin molecule has been proven by Fourier-transform infrared, ultraviolet-visible, and nuclear magnetic resonance spectroscopy. The Fourier-transform infrared (FTIR) spectra contain absorption bands at 1249 and 835-841 cm -1 ; in the UV spectra, the peak intensity decreases; and, in the nuclear magnetic resonance (NMR) spectra, of betulin disulfate, carbons С3 and С28 are completely shifted to the weak-field region (to 88.21 and 67.32 ppm, respectively) with respect to betulin. Using the potentiometric titration method, the product of acidity constants K 1 and K 2 of a solution of the betulin disulfate H + form has been found to be 3.86 × 10 -6 ± 0.004. It has been demonstrated by the thermal analysis that betulin and the betulin disulfate sodium salt are stable at temperatures of up to 240 and 220 °C, respectively. The density functional theory method has been used to obtain data on the most stable conformations, molecular electrostatic potential, frontier molecular orbitals, and mulliken atomic charges of betulin and betulin disulfate and to calculate the spectral characteristics of initial and sulfated betulin, which agree well with the experimental data.