Miracle-dz/UniFAR-FTUs huggingface dataset:
Investigation of mechanical properties of aluminum: molecular dynamics approach

In the present study, the mechanical properties of a single crystal and nanocrystalline aluminum were investigated. The systems were deformed under uniaxial loading at atomistic level. First, the investigation was performed to predict the accuracy of various many-body interatomic potentials available on estimating the mechanical properties of single crystal aluminum. As such, results from the current simulations were compared with available experimental data from references. From the study, it was demonstrated that potentials which were parameterized for the elastic constants at room temperature showed high accuracy with the experimental data. Out of fourteen potentials tested in the current research, the Mishin et al. EAM potential predicted the most accurate mechanical properties for single crystal aluminum. Next, this potential was used to simulate uniaxial deformation for nanocrystalline aluminum. Results showed good agreement with available experimental data for nanocrystalline aluminum. The effects of various grain sizes, strain rates, and temperatures were investigated. It was observed that the stacking faults, sliding of the grain boundaries, and nucleation of atoms near grain boundaries during deformation hardened the nanocrystalline material as the grain diameter increased, which is reverse Hall-Petch relationship.
Electrophoretic mobility of a spherical colloidal particle

The equations which govern the ion distributions and velocities, the electrostatic potential and the hydrodynamic flow field around a solid colloidal particle in an applied electric field are reexamined. By using the linearity of the equations which determine the electrophoretic mobility, we show that for a colloidal particle of any shape the mobility is independent of the dielectric properties of the particle and the electrostatic boundary conditions on the particle surface. The mobility depends only on the particle size and shape, the properties of the electrolyte solution in which it is suspended, and the charge inside, or electrostatic potential on, the hydrodynamic shear plane in the absence of an applied field or any macroscopic motion.New expressions for the forces acting in the particle are derived and a novel substitution is developed which leads to a significant decoupling of the governing equations. These analytic developments allow for the construction of a rapid, robust numerical scheme for the solution of the governing equations which we have applied to the case of a spherical colloidal particle in a general electrolyte solution. We describe a computer program for the conversion of mobility measurements to zeta potential for a spherical colloidal particle which is far more flexible than the Wiersema graphs which have traditionally been used for the interpretation of mobility data. Furthermore it is free of the high zeta potential convergence difficulties which limited Wiersema's calculations to moderate values of ζ. Some sample computations in typical 1:1 and 2:1 electrolytes are exhibited which illustrate the existence of a maximum in the mobility at high zeta potentials. The physical explanation of this effect is given. The importance of the mobility maximum in testing the validity of the governing equations of electrophoresis and its implications for the colloid chemist's picture of the Stern layer are briefly discussed.
On-line separation and preconcentration of hexavalent chromium on a novel mesoporous silica adsorbent with determination by solution-cathode glow discharge-atomic emission spectrometry

A flow injection (FI)-technique based on an on-line solid phase extraction (SPE) separation system coupled with solution-cathode glow discharge-atomic emission spectrometry (SCGD-AES) detection was developed for the determination of hexavalent chromium in aqueous samples. In this system, Cr(VI) was separated and preconcentrated on a novel lysine-modified mesoporous silica (Fmoc-SBA-15) at pH 5, and detected after elution. An enrichment factor of 91 was achieved under optimized experimental conditions, at a FI flow rate of 1.5 mL min−1 and 0.1 mol L−1 NH3·H2O for Cr(VI) elution. A FI-SCGD-AES detection limit of 0.75 μg L−1 could be achieved, with a linear range of 10–10 000 μg L−1. The precision of nine replicate Cr(VI) measurements was 4.2% at 100 μg L−1. The accuracy was validated using a certified reference material of riverine water (GBW08607).
The relative intensity of Mζ-lines

Electron excited M-emission spectra of some heavy elements (64 ≦ Z ≦ 92) were studied by means of energy dispersive X-ray spectrometry. Large discrepancies to literature data where found for the relative intensity of the Mζ-line which is usually the strongest of the weak M-lines. For elements Z ≧ 71 the relative intensity is almost constant and amounts to about 5%. In case of the rare earth elements Gd and Dy higher values of about 20% were obtained which are caused by anomalous self-absorption effects for Mα and Mβ. These are reflected, too, by unusual high relative intensities of the lines Mγ and M2 N4. The energy of the lutetium Mγ-line was determined to be (1230.4 ± 0.3) eV.
Evaluation of Quantitative PCR Methods for Genetically Modified Maize (MON863, NK603, TC1507 and T25)

Novel real-time PCR-based quantitative methods were developed for three GM maize events; MON863, NK603 and TC1507. The quantitative methods were designed to amplify an event-specific segment for MON863 and NK603, and a construct-specific segment for TC1507. We also developed an event-specific quantitative method for T25. The conversion factor (Cf), which is required for calculating the GMO amount, was determined using three types of real-time PCR equipment; the ABI PRISM 7700,7900HT and 7500. The quantitative methods were evaluated by blind testing in an interlaboratory study using the ABI PRISM 7700 and 7900HT, and in a multilaboratory trial using the ABI PRISM 7500. The trueness, precision, and limit of quantitation were determined. Although the biases expressing the trueness for MON863, TC1507, and T25 were slightly high, all the data suggested that the developed methods were suitable for identification and quantification of these GM maize events.
Firm-level and Country-level Corporate Governance: Does One Substitute or Complement the Other?

In this paper, I examine whether firm-level and country-level corporate governance substitute or complement each other. In contrast to previous multi-country studies, I address this question using a within-country framework and show that the effect of firm-level corporate governance on performance decreased following major country-level investor protection reforms in Israel in 2011. Using a difference-in-differences design, I find that firms with poor governance prereform, reduced the volume (in NIS) and number of their related-party transactions and increased in value post-reform, thereby minimizing the differences between them and the wellgoverned firms. Moreover, using a two-stage approach I provide evidence that the decrease in the related-party transactions among the firms with the pre-reform poor governance was a possible channel for their post-reform increase in value. These findings are consistent with the substitution hypothesis. The rationale is that the reforms set a unified higher standard of investor protection that substituted for the governance mechanisms in the poorly governed firms. Accordingly, these firms curtailed shareholder expropriation and increased in value.
EFFECTS OF FOLIAR- AND SOIL-APPLIED NITROGEN AND SOIL NITRATE-NITROGEN LEVEL ON THE PROTEIN CONTENT OF NEEPAWA WHEAT

Protein content and yield of wheat usually increased with increases in the amount of nitrate nitrogen present in the soil. Large yield increases were obtained when 34 or 67 kg N/ha was applied broadcast to nonfallow land at time of seeding, but protein content decreased or increased only slightly. Protein content increased substantially when 101–202 kg N/ha was applied to nonfallow land, whereas yields were not increased above that obtained with 67 kg N/ha. Protein content of wheat grown on fallow land increased with increasing amounts of added nitrogen up to about 134 kg N/ha; yields did not increase greatly with added nitrogen. Wheat protein content was found to be related to nitrogen supply. An R2 value of 0.78 was obtained when wheat protein content was related to soil nitrate nitrogen measured to a depth of 61 cm and nitrogen applied broadcast at time of seeding. Soil- and foliar-applied postemergent nitrogen applications increased the protein content more than equivalent rates of nitrogen-applied br.
Flame retardancy of clay–sodium silicate composite coatings on wood for construction purposes

Composites of clay minerals mixed with sodium silicate as new inorganic flame retardants for wood have been investigated. Vermiculite beads were exfoliated by an ultra-sonication method and characterized by scanning electron microscopy, Fourier transform infrared absorption spectroscopy and thermogravimetry. The fire properties of wood samples coated with vermiculite and various vermiculite–sodium silicate composites were tested by a cone calorimeter. When the samples were exposed to the heat flux during the test, formation of a solid foamy layer was observed and composite coatings were effective in delaying of ignition coupled with decreasing the heat release rate and the total heat release. Synergy between the low thermal conductivity of the foamy layer and the release of water molecules from the composites improved the flame retardancy of these composite coatings. Among the coatings, multiple layers of sodium silicate and vermiculite exhibited the best flame retardancy in terms of maximum ignition time and minimum heat release rate.
pH sensitivity of emeraldine salt polyaniline and poly(vinyl butyral) blend

pH sensitivity of emeraldine salt polyaniline (ES-PANI) and poly(vinyl butyral) (PVB) blend film was investigated. This blend film can be used as a pH sensing element in new-type pH sensors to replace traditional instruments based on fragile glass electrodes for pH measurement of water in aquaculture farming. Structural and optical characteristic of PANI were studied by Fourier transform infrared spectroscopy (FTIR) and ultraviolet visible spectroscopy (UV–vis). Electrical characterization of ES-PANI:PVB blend films versus pH was performed with chemiresistors fabricated by micro-lithography. A ES-PANI:PVB layer was drop-coated on comb-shaped platinum electrodes patterned on SiO2/Si substrates. Scanning electron microscope (SEM) and optical microscope were used to investigate morphology of the fabricated platinum electrodes and the coated polymer blend films. I–V measurements of the polymer-coated chemiresistors were performed at very low relative humidity after the polymer films were exposed to pH 1–8. The results showed that logarithm of electrical resistance of the ES-PANI:PVB films increased almost linearly as pH increased from 1 to 8. The initial results showed that the PANI blend-coated chemiresistors can be used as pH sensors for water quality monitoring.
Correlation between performance -in physical measurements and in competition in gymnastics

Introduction: Gymnastic sports requires gymnasts to perform complex skills on various apparatus to suceed in competition. Performance in competition is judged by how difficult elements are performed and by the execution of those elements. Few studies have investigated a correlation between performance in competition and physical ability. The main objective of the current study is to analyze the correlation between performance in competition and physical ability in Icelandic gymnasts. Method: Data was collected on physical fitness attributes based on GFMT measurement package from Icelandic gymnasts (Male Artistic (14), Female Artistic (22) and TeamGym (17)) and correlation to competition score was examined. Results: Male artistic gymnasts displayed a significant correlation on all six apparatus with at least one physical measurement, the strongest correlation displayed the D score on parallel bars, 0.801 with three measurements. Female artistic gymnasts displayed a significant correlation on two apparatus with at least one physical measurement, strongest correlation displayed the D score on the vault apparatus, 0.915 with three measurements. TeamGym gymnasts displayed a significant correlation on both apparatus with at least one physical measurement, strongest correlation displayed the D score on trampet apparatus, 0.963 with four measurements. Conclusion: Different physical measurements displayed a correlation with the scores on different apparatus. The gymnasts that perform well in some of the physical measurements are more likely to score high in competition.
Identification of some arsenic species in human urine and blood after ingestion of Chinese seaweed Laminaria

Algae contain high amounts of arsenic in the form of arsenosugars. The metabolism and toxicology of these arsenic species are not yet fully understood. Three sets of experiments have been conducted in which the alga Laminaria was ingested by 2 to 5 healthy volunteers. Total arsenic concentrations in urine and in blood, packed blood cells and serum have been determined using ICP-MS and HGAFS, respectively. Neutron activation analysis was used for the determination of the total arsenic content in algae samples. Speciation analysis of urine and serum samples has been carried out using HPLC-ICP-MS. HPLC-ES-MS/MS has been used for structural confirmation. The stability of the arsenosugars in simulated gastric fluid was studied for both boiled and unboiled seaweed. A maximum level of arsenic in urine appears within 15 to 25 h after ingestion. Total arsenic and speciation analysis revealed no marked increase in arsenic blood, serum and packed cells levels up to 7 h after ingestion. Dimethylarsinic acid (DMA), methylarsonic acid (MA) and dimethylarsinoylethanol (DMAE) have been positively identified in urine sampled after algae intake. Another 5 species remain unknown. In simulated gastric fluid incubated with algae, the larger share of the arsenosugars degrade within a short time span into a compound with a mass of 254 Da.
Retargeted Versus Generic Product Recommendations: When Is It Valuable to Give Retargeted Recommendations?

Although the value of online product recommendations is well established, the relative value of retargeted recommendations (based on individual users’ past viewed products) over crowd-based generic recommendations (based on co-views and co-purchases of the crowd) is unclear. Moreover, there is little guidance on how the relative value would vary at different stages of the consumer purchase funnel. We conduct a field experiment on the website of a mid-size retailer in the US to examine the effect of retargeted and generic product recommendations on the sales of recommended products in early versus later stages of the purchase funnel. We examine the effect of these recommendations on the two components of recommended product sales – the number of daily impressions and conversion rates (purchase conditional on impression). We find that (1) generic recommendations only increase the conversion rate in the early purchase funnel stage, but retargeted recommendations do not affect conversion rates; and (2) both retargeted and generic recommendations result in a higher number of impressions of recommended products. Overall, we find that it is beneficial to show retargeted (generic) recommendations to visitors in the late (early) purchase funnel stage. We conduct counterfactual simulations to show that the application of our findings can result in up to five percent increase in the sales of recommended products. Our findings have implications on the optimal design of product recommendation systems.
Labor-Capital Substitution and Capital Structure: Evidence from Automation

This paper presents evidence that the exposure to automation technologies has a positive impact on a firm’s financial leverage. The effects are more pronounced in firms with greater labor costs, routine task intensity, firing costs, and union coverage. The results are robust when we instrument a firm’s exposure to automation technologies using the robotics adoption in European countries. Our analysis suggests that the exposure to automation technologies creates a replacement threat that weakens workers’ bargaining power, compressing their wage premiums for bearing financial distress risk and reducing wage rigidity, both of which allow firms to increase financial leverage.
A role for heterodimerization of μ and δ opiate receptors in enhancing morphine analgesia

Opiates such as morphine are the choice analgesic in the treatment of chronic pain. However their long-term use is limited because of the development of tolerance and dependence. Due to its importance in therapy, different strategies have been considered for making opiates such as morphine more effective, while curbing its liability to be abused. One such strategy has been to use a combination of drugs to improve the effectiveness of morphine. In particular, δ opioid receptor ligands have been useful in enhancing morphine's potency. The underlying molecular basis for these observations is not understood. We propose the modulation of receptor function by physical association between μ and δ opioid receptors as a potential mechanism. In support of this hypothesis, we show that μ-δ interacting complexes exist in live cells and native membranes and that the occupancy of δ receptors (by antagonists) is sufficient to enhance μ opioid receptor binding and signaling activity. Furthermore, δ receptor antagonists enhance morphine-mediated intrathecal analgesia. Thus, heterodimeric associations between μ-δ opioid receptors can be used as a model for the development of novel combination therapies for the treatment of chronic pain and other pathologies.
Experiences of transition to adult care and readiness to self-manage care in young people with perinatal HIV in England

Background: There are few data on young people’s own experiences of transferring from paediatric to adult care, or readiness to self-manage care. Methods: A total of 132 young people living with perinatal HIV, aged 14–25 years, answered questions about transition experiences. Results: Of the participants, 45 (34%), with a median age of 16 (interquartile range [IQR] 16–17), were in paediatric care, of whom 89% reported that transition discussions had begun, at median age 15 (IQR 14–16) years. Young people in adult care were more likely than those in paediatric care to self manage appointments (90% vs 42% respectively, P < 0.001), and know their antiretroviral therapy (ART) drugs (55% vs 37%, P = 0.033). Knowledge of most recent CD4 T cell count/VL was slightly better for those in adult care (48% vs 31%, P = 0.059); naming side effects of ART was similar (71% vs 60%, P = 0.119). Conclusions: Transition discussions occurred before movement from paediatric to adult care. Further education around ART, potential side effects, and CD4 T cell count/viral load knowledge is required.
Dynamic Viscoelasticity and Flow Behavior of a Polyoxyethylene Glycol Nonylphenyl Ether/Toluene/Water System

Several samples of a ternary nonionic surfactant/ toluene/ water system at six compositions were characterized on the basis of their rheological and phase behaviors at 25 °C. Different self-association structures were identified: a dispersion of lamellar vesicles embedded in an isotropic phase (D1), a further dispersion (D2) consisting of an aqueous phase dispersed in a continuous medium whose structure is dominated by an incipient lamellar liquid−crystalline structure, three samples located in the lamellar mesophase (Lα) region and an L2 sample. The latter exhibited Newtonian behavior and no viscoelasticity, both phenomena were attributed to the occurrence of reverse globular micelles. Linear dynamic viscoelasticity revealed that samples located well within the Lα region showed mechanical and relaxation spectra typical of highly structured materials. Similar spectra were observed for a D2 sample but with a lower plateau modulus, indicating that the basic structure was the same as for standard Lα samples.
Mineral acquisition of aluminum‐tolerant and ‐sensitive sorghum genotypes grown with varied aluminum

Abstract A constraint to plants grown on acid soils is commonly aluminum (Al) toxicity. Plants grown with excess Al normally have imbalanced minerals compared to plants grown without Al. This study was conducted to determine differences among 25 sorghum [Sorghum bicolor (L.) Moench] genotypes with broad genetic backgrounds for Al, phosphorus (P), sulfur (S), potassium (K), calcium (Ca), magnesium (Mg), manganese (Mn), iron (Fe), zinc (Zn), and copper (Cu) acquisition when grown with 0, 200, 400, 600, and 800 μM Al in nutrient solutions (pH 4.0). Genotypes were categorized into “Al tolerant”;, “Al sensitive”;, “intermediate Al tolerant”;, and SC 283 (an Al‐tolerant standard) according to net main axis root length (NMARL) of plants grown with 400 UM Al. Shoot and root concentrations of minerals were generally lower as Al increased, and some minerals changed more than others. The Al‐tolerant genotypes generally had higher concentrations of Mn in shoots and K in roots, lower concentrations of Ca in shoots and.
Vibrational absorption spectra, DFT and SCC-DFTB conformational study and analysis of [Leu]enkephalin

The endogenous morphine-like pentapeptide, [Leu]enkephalin, which binds to the opiate receptor in the brain, spinal core and gut, is the subject of this study. Vibrational absorption (VA) measurements were carried out on [Leu]enkephalin in non-polar solvent, DMSO-D6 to stabilize the environment. Ab initio (DFT at the B3LYP/6-31G* level of theory) and semi-empirical (SCC-DFTB) with and without dispersion correction were applied to simulate the VA spectra of [Leu]enkephalin. In these calculations structures taken from X-ray measurements for different conformers of the molecule were used as initial structures for SCC-DFTB geometry optimizations, while the optimized SCC-DFTB geometries were used as initial structures for the DFT geometry optimizations. The experimental VA spectrum and the VA spectra calculated for the low energy conformers at each level of theory are then compared for different conformers of this peptide. This comparison allowed structural study of this molecule as it is here presented.
Characterization of Zn(II)·Deglycobleomycin A2 and Interaction with d(CGCTAGCG)2: Direct Evidence for Minor Groove Binding of the Bithiazole Moiety

Deglycobleomycin (dgBLM) binds to and degrades the self-complementary oligonucleotide d(CGCTAGCG)2 in a sequence-selective fashion. To characterize the binding interaction, a 1:1 complex of Zn(II)·dgBLM A2 with the DNA octanucleotide has been examined using two-dimensional NMR experiments and restrained molecular dynamics calculations. Critical elements of the mode of DNA interaction within two structural domains of Zn(II)·dgBLM A2 were fundamentally different than those observed previously for Zn(II)·BLM A2 (Manderville, R. A.; Ellena, J. F.; Hecht, S. M. J. Am. Chem. Soc. 1995, 117, 7891). A minor groove mode of binding by the bithiazole moiety is supported by the present study. Only slight upfield shifting of the bithiazole (Bit) protons Bit H5 and Bit H5‘ is observed, and the sequential intrastrand NOE connectivities are retained upon Zn(II)·dgBLM A2 binding. The orientation of the drug molecule in the complex is based on the finding of 16 intermolecular Zn(II)·dgBLM A2−DNA NOEs. The cationic C-substi.