Adsorption properties of hydrazine on pristine and Si-doped Al₁₂N₁₂ nano-cage

The interaction of hydrazine (N₂H₄) molecule with pristine and Si-doped aluminum nitride (Al₁₂N₁₂) nano-cage was investigated using the density functional theory calculations. The adsorption energy of N₂H₄ on pristine Al₁₂N₁₂ in different configurations was about -1.67 and -1.64 eV with slight changes in its electronic structure. The results showed that the pristine nano-cage can be used as a chemical adsorbent for toxic hydrazine in nature. Compared with very low sensitivity between N₂H₄ and Al₁₂N₁₂ nano-cage, N₂H₄ molecule exhibits high sensitivity toward Si-doped Al₁₂N₁₂ nano-cage so that the energy gap of the Si-doped Al₁₂N₁₂ nano-cage is changed by about 31.86 and 37.61 for different configurations in the SiAlmodel and by about 26.10 in the SiNmodel after the adsorption process. On the other hand, in comparison with the SiAlmodel, the adsorption energy of N₂H₄ on the SiNmodel is less than that on the SiALmodel to hinder the recovery of the nano-cage. As a result, the SiNAl₁₂N₁₁ is anticipated to be a potential novel sensor for detecting the presence of N₂H₄ molecule. © 2016 Taylor & Francis Group, LLC

Phenol interaction with different nano-cages with and without an electric field: A DFT study

The adsorption properties of the phenol molecule (C6H5OH) upon the outer surfaces of C24, B12P12, B12N12, Al12N12, and Al12P12 were investigated using density functional theory calculations. Our calculations reveal that the phenol molecule can be chemisorbed on the sidewalls of Al12N12 and Al12P12 with adsorption energies of -1.03 and -0.76 eV, respectively. While the adsorption energy of C6H5OH on Al12N12 is typically more than that of Al12P12 cluster. We also considered the adsorption of the C6H5OH molecule under a strong electric field over Al12N12. The results indicate that Al12N12 has high sensitivity to the phenol molecule in the presence of an electric field. © Springer Science+Business Media 2014

A DFT study of 5-fluorouracil adsorption on the pure and doped BN nanotubes

Abstract The electronic and adsorption properties of the pristine, Al-, Ga-, and Ge-doped BN nanotubes interacted with 5-fluorouracil molecule (5-FU) were theoretically investigated in the gas phase using the B3LYP density functional theory (DFT) calculations. It was found that the adsorption behavior of 5FU molecule on the pristine (8, 0) and (5, 5) BNNTs are electrostatic in nature. In contrast, the 5FU molecule (O-side) implies strong adsorption on the metal-doped BNNTs. Our results indicate that the Ga-doped presents high sensitivity and strong adsorption with the 5-FU molecule than the Al- and Ge-doped BNNTs. Therefore, it can be introduced as a carrier for drug delivery applications. © 2015 Elsevier Ltd

Gender Determination Using Diagnostic Values of Foramen Magnum

Background: Foramen magnum is a big hole in the base of the skull. Its appearance can be useful in gender determination. So far, no study has been conducted in Iran that evaluates the value of foramen magnum in sex determination and calculates the cut-off points. This study aimed to evaluating of diagnostic value of the foramen magnum and to calculate the cut-off points for sex determination.Methods: In this cross sectional study 50 male and 50 female patients referring to the radiology department of Rasol Akram Hospital in Tehran were evaluated. The required information about the sagittal diameter, transverse diameter, and diameter of foramen magnum were assessed by brain CT scan. Chi-square and independent t test was used for the comparison of different shapes and diameters between the sexes. ROC curve was used to determine the optimal cut-off point for each indicator.Results: The best cut-off point to distinguish males from females along the anterior-posterior foramen magnum was calculated as 36.45 mm, at the transverse diameter of 30.4 mm. The proper cut-off points for the area of the foramen magnum were 877.477 mm2 and 870.29 mm2, based on the Teixeria formula and Routal formula respectively. Overall, the accuracy of these indicators was calculated as 85%.Conclusion: Based on the results of this study using CT scans images, the diameter of the foramen magnum and its area had a high accuracy in sex determination

Not as bad as you think: a comparison of the nutrient content of best price and brand name food products in Switzerland.

Several studies have shown that low-cost foods have an equivalent nutrient composition compared to high-cost foods, but such information is lacking in Switzerland. Thus, we compared the caloric and nutrient content of "best price" (BPF) and brand name foods (BNF) in Switzerland using the version 5.0 (April 2015) of the Swiss Food and Nutrient composition database. Over 4000 processed food items were included and 26 food categories were compared regarding total energy, protein, fat and carbohydrates, saturated fatty acids, sugar, fiber and sodium. BPF, namely core food categories like Bread, Red meat, White meat and Fish products, were 42%, 39%, 42% and 46% less expensive than their BNF equivalents, respectively. No differences were found between BPF and BNF regarding total energy and protein, fat and carbohydrates for most food categories. In the Cheese category, BPF had a lower caloric content than BNF [Median (interquartile range, IQR): 307 (249-355) vs. 365 (308-395) kcal/100 g, respectively, p < 0.001]; BPF also had lower fat and saturated fatty acid content but higher carbohydrate content than BNF (both p < 0.01). In the Creams and puddings group, BPF had lower fat 1.3 (0.9-1.7) vs. 6.0 (3.5-11.0) g/100 g and saturated fatty acid 0.6 (0.6-0.8) vs. 2.9 (2.3-6.0) g/100 g content than BNF (both p < 0.005). In the Tinned fruits and vegetables group, BPF had lower sodium content than BNF: 175 (0-330) vs. 370 (150-600) mg/100 g, p = 0.006. BPF might be a reasonable and eventually healthier alternative of BNF for economically deprived people in Switzerland

Impact of nutritional risk screening in hospitalized patients on management, outcome and costs: A retrospective study.

Hospitalized patients should be screened for nutritional risk and adequately managed. Being nutritionally 'at-risk' increases in-hospital mortality, length of stay (LOS) and costs, but the impact on actual costs has seldom been assessed. We aimed to determine nutritional risk screening and management in a Swiss university hospital. The impact of being nutritionally 'at-risk' on in-hospital mortality, LOS and costs was also assessed. Retrospective analysis of administrative data for years 2013 and 2014 from the department of internal medicine of the Lausanne university hospital (8541 hospitalizations, mean age 72.8 ± 16.5 years, 50.4% women). Being nutritionally 'at-risk' was defined as a Nutritional risk screening-2002 score ≥ 3 and nutritional managements were collected from medical records. Screening increased from 16.5% in 2013 to 41.9% in 2014 (p < 0.001), while prevalence of 'at-risk' patients remained stable (64.6% in 2013 and 62.7% in 2014, p = 0.37). Prevalence of 'at-risk' patients was highest in patients with cancer (85.3% in 2013 and 70.2% in 2014) and lowest in patients with disease of skin (42% in 2013 and 44.8% in 2014). Less than half of patients 'at-risk' received any nutritional management, and this value decreased between 2013 and 2014 (46.9% vs. 40.3%, p < 0.05). After multivariate adjustment, 'at-risk' patients had a 3.7-fold (95% confidence interval: 1.91; 7.03) higher in-hospital mortality and higher costs (excess 5642.25 ± 1479.80 CHF in 2013 and 5529.52 ± 847.02 CHF in 2014, p < 0.001) than 'not at-risk' patients, while no difference was found for LOS. Despite an improvement in screening, management of nutritionally 'at-risk' patients is not totally covered yet. Being nutritionally 'at-risk' affects three in every five patients and is associated with increased mortality and hospitalization costs