Miracle-dz/UniFAR-FTUs huggingface dataset:
CO adsorption on a Au/CeO2 (111) model catalyst

We prepared a Au/CeO2 (111) model catalyst by depositing a thin cerium oxide film on a Ru(0001) surface and subsequently depositing gold. This model system was investigated using high-resolution photoemission spectroscopy. Gold forms metallic nanoparticles on CeO2 with an average particle size that depends on the Au dose. At 80 K adsorption of CO was observed on the supported Au particles, which induces a chemical shift of +0.9 eV in the An 4f level of the An atoms directly involved in the Au-CO bond. CO adsorption also induces an additional, particle-size-dependent shift, which affects all Au atoms in the particle; i.e., the whole Au particle is affected by CO adsorption. The fraction of surface atoms involved in CO bonding decreases with increasing gold particle size, from similar to 60-70% for small particles to 15-20% for large particles. It is concluded that CO only adsorbs on defects (low-coordinated Au atoms). The CO desorption temperature decreases with increasing particle size. This is explained as follows: on small particles the most abundant defects are corner atoms and kinks (6-coordinated), which interact strongly with CO. On large particles the most abundant defects are edges between two planes (7-coordinated), which interact less strongly with CO. (Less)
Enantioselective Activity and Toxicity of Chiral Herbicides

Chirality is a natural property that is well known to chemists and has been generally recognized in the life sciences since Pasteur discovered the optical isomers of tartrate and van’t Hoff and LeBel proposed the theory of the stereostructure of carbon compounds (GassmannKuo & Zare, 1985; Koeller & Wong, 2001; KondruWipf & Beratan, 1998). Almost all of the biological macromolecules, such as DNA, RNA, protein, polynucleotides, and even the amino acids, the basic structural units of life, are chiral(Roelfes, 2007). Although the enantiomers of chiral substances have the same physicochemical properties, their biochemical activities, unlike abiotic transformations, can be quite different because biochemical processes usually show high stereoor enantioselectivity (Muller & Kohler, 2004). For instance, enantioselective reactions occur in biological enrichment(Hegeman & Laane, 2002), degradation and other physiological actions(Wong, 2006). For organisms, enantiomers often exhibit different effects or toxicities. The “active” enantiomer of a chiral chemical may have the desired effect on a target species, whereas the other enantiomer may not(Garrison, 2006). It is advisable to use only the biologically active enantiomers, thereby reducing the total amount of chemical pollutants released into the environment.
Tungstate-catalyzed oxidation of secondary amines to nitrones. .alpha.-Substitution of secondary amines via nitrones

The sodium tungstate catalyzed oxidation of secondary amines with hydrogen peroxide gives the corresponding nitrones. Acyclic and cyclic nitrones can be obtained from secondary amines in a single step in good to excellent yields. Introduction of a substituent at the α-position of secondary amines can be performed upon oxidation of secondary amines and subsequent treatment with various nucleophiles
Determination of Trace Elements in Adults and Geriatric Prostate Combining Neutron Activation with Inductively Coupled Plasma Atomic Emission Spectrometry

The variation with age of the mass fraction of 18 trace elements in intact nonhyperplastic prostate of 65 healthy 21-87 year old males was investigated by instrumental neutron activation analysis with high resolution spectrometry of short-lived radionuclides combined with inductively coupled plasma atomic emission spectrometry. Mean values (M ± SEM) for mass fractions (mg/kg, on dry-mass basis) of the trace elements studied were: Al 33.3±2.8, B 0.94±0.12, Ba 1.34±0.14, Br 33.2±3.3, Ca 2285±149, Cl 13014±703, Cu 10.3±0.8, Fe 123±5, K 12206±353, Li 0.041±0.004, Mg 1115±65, Mn 1.42±0.07, Na 10790±318, P 7679±264, S 8750±169, Si 104±9, Sr 1.97±0.27, and Zn 844±94. Almost in all prostate samples, the mass fraction of V was under the detection limit (<0.2 mg/kg, on dry-mass basis). This work revealed that there is a significant tendency for an increase in Fe (p<0.040) and, particularly, in Zn (p<0.008) mass fraction in normal prostate from age 21 years to the sixth decade. In the sixth to ninth decades the mass fractions of almost all chemical elements investigated in nonhyperplastic prostates were maintained at approximately stable levels. Our finding of correlation between pairs of prostatic trace element mass fractions, detailed above, indicates that there is a great disturbance of prostatic trace element relationships with increasing age.
Removal of Cr(VI) from aqueous solution by a commercial carbon black

AbstractHexavalent chromium is classified as a human carcinogen of high carcinogenic hazard according to the US EPA. Therefore, batch adsorption experiments aiming at Cr(VI) removal from an aqueous solution were carried out using a commercial carbon black (CB) as an adsorbent. The CB was characterized by the Brunauer–Emmett–Teller and Barrett–Joyner–Halenda, scanning electron microscopy with energy dispersive X-ray spectroscopy, and Fourier transform infrared spectroscopy methods. Various parameters were tested, including adsorbent dose, solution pH, contact time, initial metal concentration, and temperature, so as to determine their relation to the adsorption yield. The results showed that an initial solution of pH 2.4 was most favorable for the Cr(VI) removal. The equilibrium data were analyzed by the Freundlich, Langmuir, and Temkin isotherm models. The equilibrium data best fitted according to the Freundlich isotherm model. The CB maximum adsorption capacity was found at 33.22 mg/g, thus proved to be .
A turbulence closure model for dilute gas‐particle flows

A second order closure scheme is developed for the numerical prediction of isothermal, non-reacting, mono-dispersed, dilute gas-particle turbulent shear flows. The model is based on the two-equation (κ-ϵ) turbulence model developed for calculating the analogous gas-phase flows. Contrary to passive additives in a single phase flow, the particles will affect the turbulence structure of the continuous phase. Thus, the κ-ϵ model has been modified to account for the presence of the dispersed particles. In particular, the particles increase the dissipation rate because of the relative velocity fluctuations between the two phases. New proposals for these added effects based on particle size and loading are added to these equations. The resulting model is used to compute the axisymmetric jet in its developing region. The calculated jet spreading rate, centre-line velocity decay and entrainment rate are all in excellent agreement with published experimental data. Calculated turbulence quantities such as the kinetic energy and mean Reynolds shear stress are greatly reduced from their “clean jet” levels by the presence of the particles in good agreement with the available experimental data. On a mis au point un schema de fermeture de second ordre pour la prevision numerique d'ecoulements de cisaillement en regime turbulent de systemes dilues gaz-particules, isothermes, non reagissantes et mono-dispersees. Le modele est base sur le modele de turbulence κ-ϵ, a deux equations, developpe pour calculer les ecoulements analogues en phase gazeuse. Contrairement aux adjuvants passifs dans un ecoulement monophasique, les particules affectent la structure de la turbulence de la phase continue. Aussi, on a modifie le modele κ-ϵ. pour tenir compte de la presence des particules dispersees. Les particules augmentent particulierement la vitesse de dissipation a cause des fluctuations de la vitesse relative entre les deux phases. On a ajoute a ces equations des elements nouveaux bases sur les dimensions des particules et sur la charge pour tenir compte de ces effets additionnels. Le modele resultant est utilise pour calculer par ordinateur, un jet axisymetrique dans la zone de developpement. La vitesse de deploiement du jet calculee, la diminution de la vitesse sur l'axe et la vitesse d'entrainement se comparent toutes tres bien avec les resultats experimentaux publies dans la litterature. Les quantites calculees relatives a la turbulence, telles que l'energie cinetique et la contrainte de cisaillement de Reynolds moyenne, sont fortement reduites par rapport a leurs valeurs dans le cas de “jets propres” a cause de la presence des particules et ce, en accord avec les resultats experimentaux disponibles.
Synthetic Applications of the Parkins Nitrile Hydration Catalyst [PtH{(PMe2O)2H}(PMe2OH)]: A Review

The air-stable hydride-platinum(II) complex [PtH{(PMe2O)2H}(PMe2OH)], reported by Parkins and co-workers in 1995, is the most versatile catalyst currently available for the hydration of C≡N bonds. It features remarkable activity under relatively mild conditions and exceptionally high functional group compatibility, facts that have allowed the implementation of this complex in the synthesis of a large number of structurally complex, biologically active molecules and natural products. In this contribution, synthetic applications of the Parkins catalyst are reviewed.
Ultrasound-promoted Lipase-catalyzed Enantioselective Transesterification of （R,S）-Glycidol

Enantioselective transesterification of glycidol with vinyl butyrate as an acyl donor was investigated in the presence of Bacillus subtilis lipase(BSL2) as catalyst. Comparison studies demonstrate the advantage of ultrasound over the conventional shaking for the enzymatic reaction in non-aqueous media. The effects of reaction conditions(ultrasound power, temperature, water activity and pH) on the activity and enantioselectivity were also investigated. Under the optimum conditions, the synthetic activity of BSL2 was 2.95 μmol? min? 1? mg? 1 and the enantioselectivity(E value) was 52.2. Compared with conventional shaking, ultrasound made the synthetic activity and the enantioselectivity increase 9.5-fold and 1.4-fold, respectively. Furthermore, the repeated use of BSL2 for five cycles resulted in no obvious loss of enzyme activity, suggesting that the enzyme is stable under low power ultrasound conditions.
Novel miktofunctional initiator for the preparation of an ABC-type miktoarm star polymer via a combination of controlled polymerization techniques

An ABC-type miktoarm star polymer was prepared with a core-out method via a combination of ring-opening polymerization (ROP), stable free-radical polymerization (SFRP), and atom transfer radical polymerization (ATRP). First, ROP of e-caprolactone was carried out with a miktofunctional initiator, 2-(2-bromo-2-methyl-propionyloxymethyl)-3-hydroxy-2-methyl-propionic acid 2-phenyl-2-(2,2,6,6-tetramethyl-piperidin-1-yl oxy)-ethyl ester, at 110 °C. Second, previously obtained poly(∈-caprolactone) (PCL) was used as a macroinitiator for SFRP of styrene at 125 °C. As a third step, this PCL-polystyrene (PSt) precursor with a bromine functionality in the core was used as a macroinitiator for ATRP of tert-butyl acrylate in the presence of Cu(I)Br and pentamethyldiethylenetriamine at 100 °C. This produced an ABC-type miktoarm star polymer [PCL-PSt-poly(tert-butyl acrylate)] with a controlled molecular weight and a moderate polydispersity (weight-average molecular weight/number-average molecular weight < 1.37). The obtained polymers were characterized with gel permeation chromatography and 1 H NMR.
Pair potentials for a metal–ceramic interface by inversion of adhesive energy

A concise and general formula is introduced to obtain ab initio pair potentials between atoms across a metal–ceramic interface by inversion of the adhesive energies of the interface. Derivation of interfacial potentials ΦAg−Mg and ΦAg−O from ab initio adhesive energies is performed by applying the formula to the Ag/MgO(001) interface. Transferability of these potentials at Ag/MgO(100), Ag/MgO(110) and Ag/MgO(111) interfaces is discussed.
Assessment of toxicity of two types of drill cuttings from a drilling rig on the Trinidad East coast using Metamysidopsis insularis

This study investigated the relative toxicity of water-based cuttings (WBC) and synthetic oil-based cuttings (SOBC) to the marine species, Metamysidopsis insularis. Results obtained indicate that SOBC (LC50 1.2 (0.85–1.6)%) was more toxic to M. insularis than WBC (LC50 9.9 (8.3–11.8)%), with similar metal contents in both types of cuttings. The elevated levels of metals found in the cuttings when compared to surficial sediments may be due to both drilling fluids, as well as the rock strata from which the cuttings were obtained. Furthermore, total petroleum hydrocarbon (TPH) analyses demonstrated significantly higher concentrations of TPH present in SOBC (14,680 ± 1250 mg kg−1) compared to WBC (860 ± 115 mg kg−1). This may also be due to the increased depth and hence oil bearing rock formations in the selected sampling area, along with the associated synthetic oil-based drilling fluid. These findings therefore supply evidence that drill cuttings after treatment prior to discharge are potentially toxic to marine organisms.
Surface Hydroxyl Configuration of Various Crystal Faces of Hematite and Goethite

The surface properties of oxides and hydroxides depend on their surface hydroxyl configuration (SHC). Unfortunately, the SHC of the various Fe (hydr)oxides has not been systematically studied to date. This paper reports the SHC of the hematite {100}, {110}, {012}, {104}, {018}, {113}, and {001}, and the goethite {100}, {010}, {110}, and {021} faces, which are the most common in natural and synthetic specimens. Both minerals exhibit marked differences between faces, particularly with regard to the presence and proportion of singly, doubly, and triply coordinated OH groups. Pairs of contiguous singly coordinated OH groups, which are involved in the specific adsorption of phosphate and other ions, occur on all the goethite faces studied, but not on those of hematite. According to the hypotheses inherent in some models, the variable SHC of hematite and goethite faces should result in marked differences in proton adsorption and, hence, surface charging properties.
IBM SPSS for Introductory Statistics: Use and Interpretation

Designed to help students analyze and interpret research data using IBM SPSS, thisbook describes the use of statistics in user-friendly, non-technicallanguage to show readers how to choose the appropriate statistic based on the design, interpret output, and write about the results. The authors prepare readers for all of the steps in the research process, from design and data collection, to writing about the results. Discussions of writing about outputs, data entry and checking, reliability assessment, testing assumptions, and computing descriptive and inferential parametric and nonparametric statistics are included. SPSS syntax, along with the output, is provided for those who prefer this format. The new edition features: IBM SPSS version 18 but the book can also be used with older and newer versions New section on describing demographics and key variables Expanded discussion of assumptions and effect size measures in several chapters Expansion of other useful SPSS functions in Appendix A Examples that meet the new formatting guidelines outlined in the 6th edition of the APA Publication Manual (2010) Flowcharts and tables to help select the appropriate statistic and interpret statistical significance and effect sizes Two realistic data sets at www.psypress. com used to solve the chapter problems Password protected Instructor's Resource materials with PowerPoint slides, answers to interpretation questions, extra SPSS problems, and more found at http://www.psypress. com/ibm-spss-intro-stats. IBM SPSS for Introductory Statistics, Fourth Edition provides helpful teaching tools: All of the key IBM SPSS windows needed to perform the analyses Complete outputs with call-out boxes to highlight key points Interpretation sections and questions to help students better understand and interpret the output Lab assignments organized the way students proceed when they conduct a research project Extra problems for practice in running and interpreting SPSS Helpful appendices on how to: get started with SPSS; write research questions; and create tables and figures. An ideal supplement for courses in either statistics, research methods, or any course in which SPSS is used, taught in departments of psychology, education, and other social and health sciences, this book is also appreciated by researchers interested in using SPSS for their data analysis.
Coalescence of Secondary Dispersions in Fiber Beds

Abstract Fiber-bed coalescers can be used to separate liquid–liquid dispersions up to the solubility limit. Until now, their design is still based on empirical data and expertise. To facilitate their design, the development of a physically founded model describing the processes in a fiber-bed coalescer is currently in progress. The most important design criteria are pressure drop and separation efficiency of the fiber bed. A successful new attempt to describe the two-phase pressure drop has been made. For the first time, the structure of the two-phase flow inside a fiber bed could be observed directly be means of a technical endoscope.
Influence of Collembola on nitrogen mineralization varies with soil moisture content

Changes in soil moisture determine the reproductive, respiratory, and metabolic activities of soil microorganisms and hence the rate of microbial nitrogen (N) mineralization. Soil moisture also affects the feeding activity and movement of soil invertebrates. Bacterial and fungal grazing by soil invertebrates such as Collembola and nematodes is known to increase N mineralization by increasing the reproductive, respiratory, and metabolic activities of microorganisms. Therefore, to assess the effect of soil moisture on N mineralization, faunal responses need to be considered. We used microcosms to investigate the effect of soil moisture on N mineralization mediated by a species of Collembola, Folsomia candida Willem. We used four moisture levels corresponding to matric potentials of −42.5, −11.8, −0.8, and −0.5 kPa and investigated the effects of these on Collembola with respect to feeding activity, growth, and contribution to N mineralization. The microbial biomass and ratio of bacterial to fungal biomass tended to increase with increasing soil moisture. Collembola feeding activity and growth increased with increasing soil moisture conditions. Collembola significantly enhanced N mineralization in soil at water potentials of −11.8 and −0.5 kPa. The greatest relative increase in N mineralization attributed to Collembola occurred in the −11.8 kPa treatment. The change in contribution of the Collembola to N mineralization with soil moisture was most likely induced by changes in Collembola feeding activity and microbial community structure. The growth in body length of the Collembola was significantly greater at higher moisture conditions than at the lowest moisture condition, indicating that increases in both metabolic activity and biomass of the Collembola population contributed to the enhanced N mineralization.
Powder X-ray diffraction data of a new polymorph of HfMo2O8

A new polymorph of HfMo2O8 (β-form) is synthesized under high pressure and high temperature conditions. The powder X-ray diffraction (XRD) data could be explained based on a monoclinic lattice (Space Group: C2/c No. 15) with the unit cell parameters as: a=11.415(3), b=7.906(2), c=7.438(2) Å and β=122.37(2)°, V=566.9(2) Å3. The detailed powder XRD data and analysis are reported herein.
Contact angle of soils as affected by depth, texture, and land management

Water repellency can be a significant factor in soil physical behaviour, but little is known about the depth dependence of the contact angle of field soils. We investigated contact angles and wetting properties as a function of depth for a wide range of agricultural and forest soils in Germany. The agricultural soils ranged from silty to sandy texture (six profiles), and the forest soils ranged from sandy to loamy texture (eight profiles). Contact angles (CA) were measured with the Wilhelmy plate method (WPM). In most of the soils, advancing WPM contact angles were considerably greater than 0° and they varied irregularly with depth. In general, sandy soils had larger WPM contact angles than silty soils. From the relation of the contact angle with texture and pH the quality of soil organic matter (SOM) was considered as more important for the wetting properties than the total amount of soil organic carbon (SOC). Finally, it was found that for soils with intermediate sand contents either under agricultural or forest use, the kind of land use seemed not to influence CA. Coarse‐textured sandy soils that were used only as forest sites were more hydrophobic than silty soils which were exclusively used as agricultural soils. We conclude that a coarse texture favours, in combination with other factors (mainly pH), hydrophobic SOM.
Control Mechanisms for Gas Hydrate Production by Depressurization in Different Scale Hydrate Reservoirs

The methane hydrate was formed in a pressure vessel 38 mm in id and 500 mm in length. Experimental works on gas production from the hydrate-bearing core by depressurization to 0.1, 0.93, and 1.93 MPa have been carried out. The hydrate reservoir simulator TOUGH-Fx/Hydrate was used to simulate the experimental gas production behavior, and the intrinsic hydration dissociation constant (K(0)) fitted for the experimental data was on the order of 104 mol m(-2) Pa(-1) s(-1), which was one order lower than that of the bulk hydrate dissociation. The sensitivity analyses based on the simulator have been carried out, and the results suggested that the hydrate dissociation kinetics had a great effect on the gas production behavior for the laboratory-scale hydrate-bearing core. However for a field-scale hydrate reservoir, the flow ability dominated the gas production behavior and the effect of hydrate dissociation kinetics on the gas production behavior could be neglected.
A machine learning framework to detect syncope using the active stand

Background: Vasovagal syncope (VVS) is the most common form of syncope, accounting for 50-60% of unexplained syncope. Currently diagnosis is achieved via clinical assessment combined with the Head-Up Tilt Test (HUT). Aim: To examine the utility of the active stand test (AS) to identify those with a positive HUT or diagnosis of VVS. Design: Retrospective study of hemodynamic responses to AS. Methods: Continuous blood pressure responses to AS from 101 patients attending a Falls and Blackouts Unit were acquired, including: 37 controls (CON), 64 with a clinical diagnosis of VVS (VVS+) (34 tilt-positive (HUT+) and 30 tilt-negative (HUT-)) with a mean age of 25 {+/-} 9 years. A total of 33 hemodynamic features were extracted with a subset of these entered into linear discriminant classifier. Classification accuracy was assessed using N-fold cross-validation. Results: Results indicated that it was possible to classify the outcome of the HUT with sensitivity of 58.8%, specificity of 63.3% and an accuracy of 60.9%. Using a multivariate classifier it was possible to identify those with a positive diagnosis of VVS with a sensitivity of 84.3%, specificity of 72.9% and an accuracy of 80.2%. Conclusion: This study highlights the existence of a unique AS hemodynamic response characterized by autonomic hypersensitivity exhibited by young patients prone to VVS which is detectable using a multi-parameter machine learning framework. With further verification, this approach may have applications in syncope and falls diagnosis, population studies and the tracking of treatment efficacy.