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https://www.readbyqxmd.com/read/28092829/enhancing-4-propylheptane-dissociation-with-nickel-nanocluster-based-on-molecular-dynamics-simulations
#1
Margarita G Ilyina, Edward M Khamitov, Rail N Galiakhmetov, Ildar A Mustafin, Akhat G Mustafin
In the present work, a 0.4nm nickel cluster has been theoretically studied. Its equilibrium structural parameters have been calculated by the DFT method based on the PBEH1PBE hybrid functional and split-valence basis set Lanl2DZ including effective core potentials. We have systematically considered diverse spin states of this cluster and find out its ground state. The relative stability of these states depends on the HOMO-LUMO gap. The interaction of the Ni6 with 4-propylheptane С10Н22 has been studied to simulate the process of catalytic cracking of hydrocarbons...
January 3, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28092826/synthesis-ph-dependent-photometric-and-electrochemical-investigation-redox-mechanism-and-biological-applications-of-novel-schiff-base-and-its-metallic-derivatives
#2
Abdur Rauf, Afzal Shah, Abdul Aziz Khan, Aamir Hassan Shah, Rashda Abbasi, Irfan Zia Qureshi, Saqib Ali
A novel Schiff base, 1-((2, 4-dimethylphenylimino)methyl)naphthalen-2-ol abbreviated as (HL) and its four metallic complexes were synthesized and confirmed by (1)H and (13)C NMR, FTIR, TGA and UV-Visible spectroscopy. Schiff base was also characterized by X-ray analysis. The photometric and electrochemical responses of all the synthesized compounds were investigated in a wide pH range. Structures of the compounds were optimized computationally for the evaluation of different physico-chemical parameters. On the basis of electrochemical results the redox mechanistic pathways of the compounds were proposed...
January 9, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28092753/immobilization-and-reduction-of-bioavailability-of-lead-in-shooting-range-soil-through-hydrothermal-treatment
#3
Mohammad Nazrul Islam, Jeong-Hun Park
Immobilization of Pb in contaminated soil by hydrothermal treatment (HT) under subcritical conditions was investigated using a lab-scale apparatus. The Pb immobilization was evaluated thorough investigating the transformation of Pb fractions and by single chemical extraction. The results showed that HT and treatment temperature significantly affected the immobilization through redistribution of Pb fractions. The results of bioavailability and eco-toxicity assessment demonstrated a drastic decrease in the bioavailable fraction from 41...
January 13, 2017: Journal of Environmental Management
https://www.readbyqxmd.com/read/28092705/o-h-activation-by-an-unexpected-ferryl-intermediate-during-catalysis-by-2-hydroxyethylphosphonate-dioxygenase
#4
Spencer C Peck, Chen Wang, Laura M K Dassama, Bo Zhang, Yisong Guo, Lauren J Rajakovich, J Martin Bollinger, Carsten Krebs, Wilfred A van der Donk
Activation of O-H bonds by inorganic metal-oxo complexes has been documented, but no cognate enzymatic process is known. Our mechanistic analysis of 2-hydroxyethylphosphonate dioxygenase (HEPD), which cleaves the C1-C2 bond of its substrate to afford hydroxymethylphosphonate on the biosynthetic pathway to the commercial herbicide phosphinothricin, uncovered an example of such an O-H-bond-cleavage event. Stopped-flow UV-visible absorption and freeze-quench Mössbauer experiments identified a transient iron(IV)-oxo (ferryl) complex...
January 16, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28092688/buckled-two-dimensional-xene-sheets
#5
Alessandro Molle, Joshua Goldberger, Michel Houssa, Yong Xu, Shou-Cheng Zhang, Deji Akinwande
Silicene, germanene and stanene are part of a monoelemental class of two-dimensional (2D) crystals termed 2D-Xenes (X = Si, Ge, Sn and so on) which, together with their ligand-functionalized derivatives referred to as Xanes, are comprised of group IVA atoms arranged in a honeycomb lattice - similar to graphene but with varying degrees of buckling. Their electronic structure ranges from trivial insulators, to semiconductors with tunable gaps, to semi-metallic, depending on the substrate, chemical functionalization and strain...
January 16, 2017: Nature Materials
https://www.readbyqxmd.com/read/28092687/a-charge-density-wave-like-instability-in-a-doped-spin-orbit-assisted-weak-mott-insulator
#6
H Chu, L Zhao, A de la Torre, T Hogan, S D Wilson, D Hsieh
Layered perovskite iridates realize a rare class of Mott insulators that are predicted to be strongly spin-orbit coupled analogues of the parent state of cuprate high-temperature superconductors. Recent discoveries of pseudogap, magnetic multipolar ordered and possible d-wave superconducting phases in doped Sr2IrO4 have reinforced this analogy among the single layer variants. However, unlike the bilayer cuprates, no electronic instabilities have been reported in the doped bilayer iridate Sr3Ir2O7. Here we show that Sr3Ir2O7 realizes a weak Mott state with no cuprate analogue by using ultrafast time-resolved optical reflectivity to uncover an intimate connection between its insulating gap and antiferromagnetism...
January 16, 2017: Nature Materials
https://www.readbyqxmd.com/read/28092629/transition-metal-substitution-for-h-in-graphane-a-high-throughput-study
#7
Bret C Hess, Erik K Swenson
This systematic study of transition metal (TM) substitution for H on graphane TM x H1-x C, (TM  =  Sc, Ti, V, Cr, Mn) combines ab initio calculations and cluster expansion to explore a huge variety of structures in more than 20 supercells over the full concentration range from x  =  0 to 1. We find energetically favorable structures at each concentration in supercells not studied before. At low x the lowest-energy structures contain lines and bands of TM atoms. For the larger atoms (Sc, Ti, V) the ordering becomes complex at higher concentrations, and their increased interaction in graphene causes H atoms to detach from the graphene to positions above the TMs...
January 16, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/28092617/supplementation-of-pigs-diet-with-zinc-and-copper-as-alternative-to-conventional-antimicrobials
#8
B Dębski
Modern commercial pig farming systems inflict increased stress in animals, which often leads to various negative changes in the gastro-intestinal tract, especially in the case of piglets. Ban of antibiotics, used as growth promoters, has caused a need for alternatives to conventional antimicrobials in swine diets. Use of pre-/or probiotics, organic acids and plant extracts is often recommended, but it seems that zinc oxide and cooper salts, which were traditionally included in high doses to piglets diet, possess the highest efficacy...
December 1, 2016: Polish Journal of Veterinary Sciences
https://www.readbyqxmd.com/read/28092477/long-term-oncological-outcomes-of-endoscopic-stenting-as-a-bridge-to-surgery-versus-emergency-surgery-for-malignant-colorectal-obstruction-a-comparative-study
#9
Fei-Hu Yan, Zheng Lou, Xiao-Shuang Liu, Zhen Wang, Xiao-Dong Xu, Yong-Jun-Yi Gao, Jian He, Hao Wang, Chuan-Gang Fu, Wei Zhang, Hai-Yan He, Bei-Li Cai, En-da Yu
AIM: With consideration of the theoretical link between the stent insertion and the increased risk of tumor cells spillaged, which may lead to distant metastases, there is a concern about long-term clinical outcomes after the usage of self-expanding metallic stents (SEMS) as a "bridge to surgery" in the malignant colorectal obstruction (MCO) treatment. This cohort study aimed to compare the long-term oncological outcomes of SEMS as a bridge to surgery (SEMS group) with those of emergency surgery (ES group) for MCO...
January 16, 2017: Journal of Laparoendoscopic & Advanced Surgical Techniques. Part A
https://www.readbyqxmd.com/read/28092389/a-new-method-for-developing-defect-rich-graphene-nanoribbons-onion-like-carbon-co-nanoparticles-hybrid-materials-as-an-excellent-catalyst-for-oxygen-reactions
#10
Wenxiu Yang, Lulu Chen, Xiangjian Liu, Jianbo Jia, Shaojun Guo
Herein, a novel material with an excellent electrocatalytic activity for the oxygen reduction reaction (ORR), composed of onion-like carbon@Co nanoparticles (NPs) incorporated on defect-rich N-doped graphene nanoribbons (C@Co-NGR), is prepared via a combination of nitric acid etching and subsequent high-temperature treatment of the as-synthesized C@Co-N doped carbon nanotubes. The as-prepared C@Co-NGR exhibits excellent electrocatalytic activity for the ORR in 0.10 M KOH with a half-wave potential of 0.830 V (vs...
January 16, 2017: Nanoscale
https://www.readbyqxmd.com/read/28092387/two-dimensional-c12mn2-c12cr2-as-a-room-temperature-half-metal-antiferromagnetic-semiconductor-a-systematic-study
#11
Zheng-Zhe Lin
Ferromagnetism in half-metallic two-dimensional (2D) materials can lead to unique spintronics applications. In this paper, we report first-principle calculations that predict 2D single-layer C12Mn2 as a ferromagnetic half metal, and 2D single-layer C12Cr2 as an antiferromagnetic semiconductor. A systematic study is carried out to demonstrate the reliability of our research. We employ a bottom-up method to investigate the structural and magnetic stability of single, two and more Cr or Mn atoms on graphyne at room temperature...
January 16, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28092378/opto-valleytronic-imaging-of-atomically-thin-semiconductors
#12
Andre Neumann, Jessica Lindlau, Léo Colombier, Manuel Nutz, Sina Najmaei, Jun Lou, Aditya D Mohite, Hisato Yamaguchi, Alexander Högele
Transition metal dichalcogenide semiconductors represent elementary components of layered heterostructures for emergent technologies beyond conventional optoelectronics. In their monolayer form they host electrons with quantized circular motion and associated valley polarization and valley coherence as key elements of opto-valleytronic functionality. Here, we introduce two-dimensional polarimetry as means of direct imaging of the valley pseudospin degree of freedom in monolayer transition metal dichalcogenides...
January 16, 2017: Nature Nanotechnology
https://www.readbyqxmd.com/read/28092314/novel-technique-for-subretinal-fluid-drainage-with-chandelier-assisted-scleral-buckle-surgery-cannula-controlled-drainage
#13
Abdulelah A Al-Abdullah
PURPOSE: To report a novel technique for subretinal fluid drainage in scleral buckle surgery. METHODS: A 26-gauge intravenous cannula with its needle was used to puncture the sclera; then, the needle (metallic part) was withdrawn to further introduce the cannula into the subretinal space. In addition, we describe using the 25-gauge microcannula of the chandelier light to inject the balanced salt solution to help restore the intraocular pressure and push the subretinal fluid through the intravenous cannula under direct visualization...
January 13, 2017: Retinal Cases & Brief Reports
https://www.readbyqxmd.com/read/28092272/material-dependent-implant-artifact-reduction-using-semac-vat-and-mavric-a-prospective-mri-phantom-study
#14
Lukas Filli, Lukas Jud, Roger Luechinger, Daniel Nanz, Gustav Andreisek, Val M Runge, Sebastian Kozerke, Nadja A Farshad-Amacker
OBJECTIVE: The aim of this study was to compare the degree of artifact reduction in magnetic resonance imaging achieved with slice encoding for metal artifact correction (SEMAC) in combination with view angle tilting (VAT) and multiacquisition variable resonance image combination (MAVRIC) for standard contrast weightings and different metallic materials. METHODS: Four identically shaped rods made of the most commonly used prosthetic materials (stainless steel, SS; titanium, Ti; cobalt-chromium-molybdenum, CoCr; and oxidized zirconium, oxZi) were scanned at 3 T...
January 13, 2017: Investigative Radiology
https://www.readbyqxmd.com/read/28092142/identifying-the-collective-length-in-vo2-metal-insulator-transitions
#15
Takeaki Yajima, Tomonori Nishimura, Akira Toriumi
The "collective length" in VO2 metal-insulator transitions is identified by controlling nanoscale dopant distribution in thin films. The crossover from the local transition to the collective transition is observed, which originated from the increased instability of the metal-insulator domain boundary. This instability renders the transition collective within the "collective length," which will enable to design collective electronic devices.
January 16, 2017: Small
https://www.readbyqxmd.com/read/28092122/how-size-determines-the-value-of-gold-economic-aspects-of-wet-chemical-and-laser-based-metal-colloid-synthesis
#16
Sandra Jendrzej, Bilal Gökce, Matthias Epple, Stephan Barcikowski
Gold is one of the most valuable materials, but its monetary value is even enhanced by size reduction from bullions to colloidal nanoparticles by a factor of 400. Wet-chemical reduction with subsequent centrifugation and pulsed laser ablation in liquids are frequently used for pure colloidal gold synthesis. Both methods provide similar physicochemical nanoparticle properties but are quite different synthesis techniques. However, surprisingly little is discussed about cost effects inherent to those methods. Both methods have in common that labor effort poses the majority of synthesis costs...
January 16, 2017: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
https://www.readbyqxmd.com/read/28092008/spatio-temporal-variation-of-septage-characteristics-of-a-semi-arid-metropolitan-city-in-a-developing-country
#17
D Krithika, Anu Rachel Thomas, Gomathy R Iyer, Martin Kranert, Ligy Philip
Septage is the solid sludge that accumulates in septic tanks over a period of time. Many of the developing countries in the world face the challenging task of septage management. Due to the high variability in the nature of septage, there is a need to study its physical and chemical characteristics in order to suggest a sustainable treatment methodology. The present study deals with the characterization of septage collected from different locations of Chennai city in India, in two different seasons (summer and winter)...
January 16, 2017: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/28092006/the-efficiency-of-eichhornia-crassipes-in-the-removal-of-organic-and-inorganic-pollutants-from-wastewater-a-review
#18
Saurabh Mishra, Abhijit Maiti
Water is a basic necessity of life, but due to overextraction and heavy input of nutrients from domestic and industrial sources, the contamination level of water bodies increase. In the last few decades, a potential interest has been aroused to treat wastewater by biological methodologies before discharge into the natural water bodies. Phytoremediation using water hyacinth is found to be an effective biological wastewater treatment method. Water hyacinth (Eichhornia crassipes), a notorious weed, being the most promising plant for removal of contaminants from wastewater is studied extensively in this regard...
January 16, 2017: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/28091997/comparative-assessment-of-metallurgical-recovery-of-metals-from-electronic-waste-with-special-emphasis-on-bioleaching
#19
Anshu Priya, Subrata Hait
Waste electrical and electronic equipment (WEEE) or electronic waste (e-waste) is one of the fastest growing waste streams in the urban environment worldwide. The core component of printed circuit board (PCB) in e-waste contains a complex array of metals in rich quantity, some of which are toxic to the environment and all of which are valuable resources. Therefore, the recycling of e-waste is an important aspect not only from the point of waste treatment but also from the recovery of metals for economic growth...
January 14, 2017: Environmental Science and Pollution Research International
https://www.readbyqxmd.com/read/28091996/zeolitic-tuffs-for-acid-mine-drainage-amd-treatment-in-ecuador-breakthrough-curves-for-mn-2-cd-2-cr-3-zn-2-and-al-3
#20
Xavier Buenaño, Laureano Canoira, Domingo Martin Sánchez, Jorge Costafreda
Zeolitic tuff constitutes a technical and economical feasible alternative to manage acidic waters in initial phases of generation. A study of cation exchange with two zeolitic tuffs from Ecuador and one from Cuba has been conducted using breakthrough curve methodology. Cations Mn(2+), Cd(2+), Cr(3+), Zn(2+), and Al(3+) have been chosen owing to their presence in underground water in exploration activities (decline development) in Fruta del Norte (Ecuador). Zeolites characterized by X-ray diffraction and thermal stability after heating overnight as heulandites show a similar exchange behavior for the five cations studied...
January 14, 2017: Environmental Science and Pollution Research International
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