Thorpewoodward7701

By sampling 105 equilibrated spatial locations of individual guest molecules within the cages of NaX zeolite, the radial distribution functions (RDFs) of each of the pairs of guest molecules are determined. Examination of the RDFs clearly reveals congregation effects, wherein the CO2 guests occupy positions in close proximity to the Na+ cations. The positioning of the partner molecules (CH4, N2, or C3H8) is further removed from the CO2 guest molecules; consequently, the competition in mixture adsorption faced by the partner molecules is less severe than that anticipated by the IAST. The important message to emerge from this article is the need for quantification of thermodynamic nonideality effects in mixture adsorption.Structures and electronic properties of alkali metal atom-doped boron clusters MB120/- (M = Li, Na, K) are determined using the CALYPSO method for the global minimum search followed by density functional theory. It is found that the global minima obtained for the neutral clusters correspond to the half-sandwich structure and those of the monoanionic clusters correspond to the boat-shaped structure. The neutral MB12 (M = Li, Na, K) can be considered as a member of the half-sandwich doped B12 clusters, and the geometrical pattern of anion MB12- (M = Li, Na, K) is a new structure that is different from other doped B12 clusters. read more Natural population and chemical bonding analyses reveal that the alkali metal atom-doped boron clusters MB12- are characterized as charge transfer complexes, M+B122-, resulting in symmetrically distributed chemical bonds and electrostatic interactions between cationic M+ and boron atoms. The calculated spectra indicate that MB120/- (M = Li, Na, K) has meaningful spectral features that can be compared with future experimental data. Our work enriches the varieties of geometrical structures of doped boron clusters and can provide much insight into boron nanomaterials.NiOOH and its doped species are widely used as electrocatalysts for the oxygen evolution reaction (OER) in alkaline media. In this work, we carried out comprehensive density functional theory (DFT) simulations of Ni-based electrocatalysts for the OER by applying suitable dopants in β-NiOOH. A range of Fe and Co atoms (%) are employed as doping agents to increase the overall catalytic ability, stability, and feasibility of NiOOH. Our simulations indicate that Ni88%Fe6%Co6%OOH is efficient, stable, and provides more catalytic sites at the surface of resulting catalysts for water adsorption and dissociation, which facilitate the OER. The lower overpotential for the OER is estimated from the higher adsorption energy of water molecule over the surface of Ni88%Fe6%Co6%OOH, followed by other electronic properties such as band structure, electrostatic potential, the density of states, and surface formation energy.This study was conducted to investigate the effects of short administration with the combination (GMF) of galactooligosaccharides (GOS), milk fat globule membrane (MFGM), and fructooligosaccharides (FOS) on microbiota, intestinal barriers, and growth performance of neonatal piglets. Sixteen newborn piglets were divided into two groups GMF group and CON group; GMF solution (5 mL) and saline (5 mL) were, respectively, administered to piglets in the GMF group and CON group once a day during the first week after birth. The results showed that GMF administration improved the growth performance of neonatal piglets on day 8 and day 21, coupled with the enriched genus Lactobacillus on day 8 and the increased genera norank_f__Muribaculaceae, Christensenellaceae_R-7_group, Enterococcus, and Romboutsia on day 21. Additionally, GMF administration increased luminal acetate and propionate levels, upregulated the gene expressions of intestinal tight junctions (Occludin, Claudins, and ZO-1), mucins (Mucin-1, Mucin-2, Mucin-4, and Mucin-20), and cytokines (TNF-α, IL-1β, and IL-22) while decreased the plasma diamine oxidase (DAO) level on day 21. The correlation analysis showed a positive relationship between the colonized beneficial microbiota and the modified intestinal barrier genes. In conclusion, the first week administration of GMF facilitated the colonization of beneficial bacteria, promoted intestinal development by enhancing microbiota-associated intestinal barrier functions, and improved the growth performance of the piglets during the whole neonatal period. Our findings provide guidelines for combined prebiotics application in modulating the microbial colonization and intestinal development of the neonates.Monophasic and hybrid nanostructures of KNbO3 and α-Fe2O3 have been prepared using a hydrothermal process for photoelectrocatalytic and photocatalytic applications. Powder X-ray diffraction studies showed the formation of KNbO3, α-Fe2O3, and KNbO3/α-Fe2O3 with average grain sizes of 18.3, 11.5, and 26.1 nm and Brunauer-Emmett-Teller (BET) specific surface areas of 4, 100, and 20 m2/gm, respectively. Under simulated solar irradiation, the as-prepared heterostructure shows enhanced photoelectrocatalytic oxygen evolution reaction (OER) activity compared to pristine KNbO3 and α-Fe2O3. Significant photocatalytic activity of as-synthesized KNbO3/α-Fe2O3 heterostructure photocatalyst was obtained for removal of methylene blue organic dye under visible light, and the percentage activity was found to be 11, 49, and 89% for KNbO3, α-Fe2O3, and KNbO3/α-Fe2O3 photocatalysts, respectively. The dielectric constant was found to be 250.2, 65.2, and 251.5 for KNbO3, α-Fe2O3, and KNbO3/α-Fe2O3 heterostructure, respectively, at 50 °C and 500 kHz frequency.The study's aim was to explore the effect of venlafaxine, valsartan, and pramipexole on spermatogenesis. It was hypothesized that these drugs may affect the male fertility because of their long-term use in treatment of depression, hypertension, and Parkinson's diseases. Male rats were given venlafaxine, valsartan, and pramipexole at low- and high-dose levels orally once daily for 10 weeks. Testosterone (25 mg/kg) was given as a standard via an intramuscular route once weekly. Rats were sacrificed after blood collection by cardiac puncture, and testes were removed. Sperm parameters were examined from spermatozoa of the cauda epididymis, and testes were treated for histopathological analysis. Results showed nonsignificant effect of venlafaxine on the sperm count, whereas a decreased sperm count was noted in all the treatment groups as compared to that of the control except valsartan at a low dose, which significantly (p less then 0.001) raised the sperm count (96.26 ± 2.4) in reference with the control value (49.