Miracle-dz/UniFAR-FTUs huggingface dataset:
Photoelectron core levels for enargite, Cu3AsS4

The mineral chemistry of enargite surfaces and near‐surfaces prepared by fracture within an ultrahigh vacuum are investigated using XPS and synchrotron radiation XPS (SRXPS). The purpose of the study is to identify surface core‐level line positions in high‐resolution photoelectron spectra. The XPS spectra obtained using monochromatic Al Kα radiation show that there are near‐identical monosulphide line positions in S 2p spectra for the As–S and Cu–S bonds in enargite. The SRXPS spectra for sulphur are remarkably similar to the XPS spectra for sulphur, showing that there is minimal difference in the chemical environment between sulphur atoms at the surface and in the mineral matrix. The Cu 2p XPS data have only cuprous contributions and a minor surface contribution. The surface Cu contribution is observed as a high‐binding‐energy tail in the Cu 2p3/2 spectrum. The As 3d data for both XPS and SRXPS show contributions from arsenic atoms at the surface and in the bulk mineral matrix. The surface contribution is distinct and is found 1 eV below the bulk contribution. The results of the study suggest that, following fracture, the enargite surface is reorganized in such a manner that the surface is characterized by protrusions of individual arsenic atoms. Copyright © 2004 John Wiley & Sons, Ltd.
Implantação e implementação das normas das Boas Práticas Laboratoriais (BPL) no laboratório de análises de resíduos da Universidade Estadual de Campinas

In the context of quality and good laboratory practices, the article recovers some historical data. From a specific Institutional situation (CPQBA/UNICAMP), is presented an experience of establishing and implementing a standard (NIT-DICLA-035) for good laboratory practice according to definitions of the Brazilian authority (INMETRO) responsible for regulating, monitoring, supervising and recognition in this area. The issue aims to focus on studies of pesticide residues in GLP parameters.
Neutron Reflectivities of Ni-Mn and Ni-Ti Multilayers for Monochromators and Supermirrors

Multilayer films for neutron mirror were made by vacuum depositing thin films of Ni and Mn or Ni and Ti on a glass plate alternately. Their neutron reflectivities were measured as a function of neutron wavelength by the time-of-flight technique. For Ni-Mn multilayer monochromators, the numbers of layers necessary to give a nearly perfect reflection (≥90%) at the main Bragg peak, were found to be 7, 11 and 21 for layer thicknesses of 163, 112 and 83 A, respectively. The reflectivities obtained experimentally were compared with those calculated with the method applying the conventional optics, and their agreements were quantitatively reasonable. Moreover, for supermirrors, the numbers of layers and the distributions of layer thicknesses were examined in order to get a reflectivity of near unity down to the wavelength much shorter than the critical wavelength of a totally reflecting mirror of Ni. The reflectivity of a supermirror consisting of 160 layers of Ni and Ti was observed to behave like that of a tot.
Rapid screening and species identification of E. coli, Listeria, and Salmonella by SERS technique

Techniques for routine and rapid screening of the presence of foodborne bacteria are needed, and this study reports the feasibility of citrate-reduced silver colloidal SERS for identifying E. coli, Listeria, and Salmonella. Relative standard deviation (RSD) of SERS spectra from silver colloidal suspensions and ratios of P-O SERS peaks from small molecule (K3PO4) were used to assess the reproducibility, stability, and binding effectiveness of citrate-reduced silver colloids over batch and storage process. The results suggested the reproducibility of silver colloids over batch process and also stability and consistent binding effectiveness over 60-day storage period. Notably, although silver colloidal nanoparticles were stable for at least 90 days, their binding effectiveness began to decrease slightly after 60-day storage, with a binding reduction of about 12% at 90th day. Colloidal silver SERS, as demonstrated here, could be an important alternative technique in the rapid and simultaneous screening of the presence of three most outbreak bacteria due to the exclusive biomarkers, label-free and easy sampling attribute.
Anaerobic Digestate Administration: Effect on Soil Physical and Mechanical Behavior

A field experiment was conducted on an alluvial soil with winter lettuce [Lactuca sativa (L.) cv. Bacio] plants to study, in the second year of testing and in both field and laboratory conditions, the effects of fertilizers—compost by farm residues [(FC, 2.0% nitrogen (N)], mineral (MIN, 21% N), organomineral (OM, 10% N), mycorrhizas inoculum (MYC), wine-production residue [distiller's residue (DR, 3.6% N), anaerobic digestate (AD), and mycorrhizas (ADM)—on soil physical and mechanical parameters. Application of DR plus mycorrhizas improved the available phosphorus (P) and copper (Cu) contents of the surface (0–0.20 m) soil. The soil surface macroporosity increased significantly (>20%) in treatments FC, MYC, and OM, compared to the control. Results of the oedemeter test showed that with a load of 10 daN the compression susceptibility was greater in the compost treatment compared to other fertilizers, whereas with a load of 200 daN this parameter was lower in FC, AD, MYC, and ADM treatments. The least penetration resistance in the 0- to 20-cm layer of AD and MYC treatments showed lesser values and only in treatment AD in the 20- to 40-cm layer. Hydraulic conductivity values were enhanced in AD, MYC, and ADM plots.
Numerical study on premixed hydrothermal combustion in tube reactor

Premixed hydrothermal combustion of ethanol was numerically studied as a fundamental research to develop an energy conversion system utilising biomass and low quality oil. A simulation code available for oxidation of water solution mixture under sub/super critical conditions was developed. Lee–Kesler equation was selected as the equation of state. Chemical species of ethanol, oxygen, carbon dioxide and water, were considered as reactants and products of complete reaction. Mixing laws by Chung et al. and Wilke et al. were used for transport properties and that of Plöcker et al. was used for thermal properties and Lee-Kesler equation of state. Behaviours of ethanol oxidation under sub/super critical conditions were numerically simulated. For the reaction rate, we selected Schanzenbächer et al.'s expression obtained by the experiment under supercritical condition. Effects of preheat temperature, heat loss and flow velocity were examined by simulation. The differences of preheat temperatures led to the differences of temperature increase Δ T around critical point because of the specific heat peak at the critical point. Larger flow velocity caused slower increase of ethanol conversion and temperature increase. Changes of reaction rate for different flow velocities showed that larger flow velocity caused thicker reaction zone and higher reaction peak than that for smaller one because of the fluid advection. From the calculation with different heat losses (different heat transfer rate coefficients α), two-step temperature decrease appeared for larger heat loss (α = 2.5 × 104 W· m−2· K−1) while monotonous temperature decrease appeared for smaller heat loss (α = 2.5× 103 W· m−2· K−1).
Theory for the determination of line tension from capillary condensation

There is currently considerable interest in the measurement of line tension. A method has been proposed involving capillary condensation of vapour around the contact (or near contact) of a solid sphere and a flat plate of the same material. This configuration is locally equivalent to that used in the conventional surface force apparatus (SFA), which employs (coated) mica surfaces that are molecularly smooth.
Phytochemical Studies of Strychnos potatorum L.f.- A Medicinal Plant

The present paper deals with the phytochemical screening of therapeutic importance from Strychnos potatorum L.f. , an important medicinal plant. This study involves the preliminary screening, quantitative determination and the qualitative thin layer chromatographic separation of secondary metabolites from the root, stem bark and seeds (collected and market) of S.potatorum. Further, HPLC alkaloid profile of the seed has been studied. The generated data has provided the basis for its wide use as the therapeutant both in the traditional and folk medicines.
Evaluation of the efficiency of yeast isolates from palm wine in diverse fruit wine production.

This study was aimed at investigating the suitability of three local fruits as substrates for wine production and the efficiency of four indigenous yeasts strains isolated from palm wine in comparison with the commercial Saccharomyces cerevisiae for alcoholic fermentation of fruits. A total of five yeast strains (S. cerevisiae, Schizosaccharomyces octoporus, Pichia spp. and Saccharomyces paradoxus) isolated from palm wine and commercial S. cerevisiae and three fruits (passion fruit, water melon and pineapple) were used for this investigation. Primary and secondary fermentation of the fruit must lasted for 12 and 8 days, respectively. During fermentation, aliquot samples were removed daily from the fermentation tank for analysis of alcohol content, specific gravity, total solids, titratable acidity, volatile acidity and fixed acidity, using standard procedures. Proximate analysis of the test fruits revealed them to be poor sources of protein but with high moisture content that ranged from 72 to 84%. Temperature and pH of the fruit must during the period of fermentation ranged from 28 to 32°C and from 3.0 to 4.8, respectively. During the fermentation period, consistent increases in alcohol content were observed with time. At the end of 20 days fermentation, the concentration of alcohol in the fruit wines was observed to range from 10.14 to 12.80%. Also, titratable, volatile and fixed acid concentrations were observed to show steady increase with time throughout the period of fermentation. The study has revealed that acceptable wine could be produced from these fruits with the test yeast strains. Key words: Fruit wines, yeast, fermentation, alcohol, acidity.
Set of Acidic Resin Catalysts To Correlate Structure and Reactivity in Fructose Conversion to 5-Hydroxymethylfurfural

A new synthetic route to acidic polystyrene-co-divinylbenzene resin catalysts allows systematic variation of cross-linker content, porosity, and acid site density. These resins are prepared in the form of powders by nanocasting, and the acid site density and the distribution of the acid sites in the prepared catalysts is controlled by liquid phase sulfonation with adjusted mixtures of sulfuric acid and oleum. This method allows identical synthesis conditions for the entire range of cross-linker content. With this set of model catalysts, the cross-linker content of the resin was found to be the most influential factor for the liquid phase dehydration of fructose to 5-hydroxymethylfurfural.
Facile modifications of a polyimide via chloromethylation. I. Novel synthesis of a new photosensitive polyimide

A soluble aromatic polyimide was chloromethylated via a reaction with chloromethyl methyl ether in the presence of tin(IV) chloride to produce a new starting material for the modification of aromatic polyimides. The chemical structure of the resulting polymer was confirmed by 1 H NMR and Fourier transform infrared spectroscopy. The maximum number of chloromethyl groups per repeat unit was 1.81. The chloromethylated polyimide was stable up to 250 °C and soluble in both chloroform and tetrahydrofuran. So that its utilization for further modification could be demonstrated, cinnamic acid was reacted with the formed polyimide, and it produced a new photosensitive polyimide with a cinnamoyl side chain. The photosensitivity of the resulting polyimide was investigated with ultraviolet spectroscopic methods.
Modelling and simulation of multi‐phase effects on X‐ray elasticity constants

This paper deals with the calculation of X‐ray Elasticity Constants (XEC) of phases embedded in multi‐phase polycrystals. A three scales (macroscopic, pseudo‐macroscopic, mesoscopic) model based on the classical self‐consistent formalism is developed in order to analyse multi‐phase effects on XEC values. Simulations are performed for cubic or hexagonal crystallographic structure phases embedded in several two‐phases materials. In fact, it is demonstrated that XEC vary with the macroscopic stiffness of the whole polycrystal. In consequence, the constants of one particular phase depend on the elastic behaviour and the volume fraction of all the phases constituting the material. Now, XEC play a leading role in pseudo‐macroscopic stresses determination by X‐Ray Diffraction (XRD) methods. In this work, a quantitative analysis of the multi‐phase effects on stresses determination by XRD methods was performed. Numerical results will be compared and discussed.
Enhanced electrocatalytic performance of interconnected Rh nano-chains towards formic acid oxidation

A chain-like assembly of rhodium nanoparticles (5–7 nm mean diameter) has been synthesized from rhodium chloride with the help of polydentate molecules like tartaric and ascorbic acids (1 : 3 in mM scale) as capping agents at room temperature. Subsequent characterization using transmission electron microscopy, X-ray diffraction and X-ray photoelectron spectroscopy reveals a unique inter-connected network like features, while their electrochemical behavior using cyclic voltammetry and current–time transient suggests potential applications as electrocatalysts in fuel cells. A significant negative shift in the onset potential as well as higher anodic peak current density for formic acid oxidation on Rh-tartaric acid (Rh-TA) as compared to that of bulk Rh metal confirms their higher electrocatalytic activity. Interestingly, the enhancement factor (R) with respect to that of bulk metallic Rh towards formic acid oxidation ranges up to 2000% for Rh-TA and 1200% for Rh-AA (Rh-ascorbic acid) respectively. The composition of Rh nano-chains has been further analyzed with thermogravimetry and Fourier transform infra-red spectroscopy to demonstrate the importance of controlling the chain topology using polyfunctional organic molecules. These findings open up new possibilities for tailoring nanostructured electrodes with potential benefits since the development of a better electrocatalysts for many fuel cell reactions continues to be an important challenge.
Investigation of Structure and Electrical Conductivity in Doped Polyaniline

Polyaniline (PAn) was synthesized chemically and doped with various dopants, such as HCI, HCOOH, I 2 and methylene blue (C 16 H 18 ClN 3 S), by an immersion method. The structure of these samples was investigated by infrared (IR) spectroscopy and wide-angle X-ray diffraction (WAXD) analysis. Remarkable changes have been observed in the IR spectra of doped PAn, indicating that doping is affecting the chemical structure. The percentage crystallinity was also found to increase after doping. The electrical conductivity (σ) of these samples was measured at various temperatures (T = 308K to 423K). Plots of log σ versus T y , where y = - 1/2, - 1/3, - 1/4, were obtained and used to identity the conduction mechanism. Undoped PAn shows semiconducting behaviour, while doped samples show a variable range hopping mechanism. A primary cell was constructed with HCl-doped PAn as one of the electrodes and a copper plate as the other electrode. It gave an open circuit voltage of 0.38 V and a short circuit current of about 5.4 mA.
Nitrate in Potable Water Supplies: Alternative Management Strategies

Nitrate contamination of drinking water sources has become one of the most important water quality concerns across the United States. Nitrate presents unique water treatment challenges and small water systems are particularly affected by the high costs of addressing nitrate impacted supplies. The goal of this investigation was to provide an overview of nitrate treatment options, highlighting the most recent advances and elucidating costs and common problems in application. No single treatment option is ideal for all situations; new technologies continue to be investigated to effectively remove nitrate while limiting cost and maximizing sustainability.
Understanding the relative importance of factors driving biodiversity

27 Aim Understanding variation in biodiversity typically requires consideration of factors operating 28 at different spatial scales. Recently, ecologists and biogeographers have recognized the need of 29 analyzing ecological communities in the light of multiple facets including not only species-level 30 information, but also functional and phylogenetic approaches to improve our understanding of 31 the relative contribution of processes shaping biodiversity. Here, our aim was to disentangle the 32 relative importance of environmental variables measured at multiple levels (i.e. local, catchment, 33 climate and spatial variables) influencing variation in macroinvertebrate beta diversity facets (i.e. 34 species, traits and phylogeny) and their components (i.e. replacement and abundance difference) 35 in boreal streams. 36 Taxon Aquatic macroinvertebrates 37 Location Western Finland 38 Methods A total of 105 streams were sampled in western Finland, encompassing a geographical 39 extent over 500 km. We analyzed variation in the different beta diversity facets and components 40 using distance-based redundancy analysis (db-RDA) and associated variation partitioning 41 procedures. We modelled spatial structures using distance-based Moran eigenvector maps. 42 Results We found that the relative influence of explanatory variables on each diversity facet and 43 component revealed relatively similar patterns. Our main finding was that local environmental 44 and spatial variables generally contributed most to the total explained variability in all facets and 45
Selective synthesis of dimethyl ether from synthesis gas.

Dimethyl ether was produced selectively from synthesis gas with hybrid catalysts composed of methanol synthesis catalysts and γ-alumina. It was estimated that methanol, the primary product, was immediately converted in situ to dimethyl ether and water on the γ-alumina and that the water reacted with CO to form CO2 and H2 on the methanol synthesis catalyst.
Reactive ion etching related Si surface residues and subsurface damage: Their relationship to fundamental etching mechanisms

The role of silicon near‐surface modifications caused by reactive ion etching in obtaining oxide‐to‐silicon etch selectivity has been studied by combining Si etch rate and plasma optical emission spectroscopy data with results from the analysis of etched Si surfaces. The nature of the near‐surface modifications was established from the study of Si crystals subjected to overetching during CF4/x% H2 selective reactive ion etching of SiO2 on Si. The experimental techniques used included x‐ray photoemission spectroscopy, He ion channeling, nuclear reaction techniques, and ellipsometry. Impurity penetration has been verified by nondestructive depth profiling using nuclear reaction and angular dependent core level photoemission techniques. Fluorocarbon film deposition, a highly disordered near‐surface region (∼30 A), and etching gas related impurity penetration into the Si lattice are among the Si substrate modifications observed. By nuclear reaction analysis, hydrogen at concentrations of the order 0.1 at. % h.
Why Cognitive Semantics Says Meaning is Conceptualization –Fictive Motion Has a Word for It

Cognitive semantics relates linguistic expressions to conceptual structures. Different from traditional ideas of semantics, which claim that meaning has nothing to do with perception, cognitive semantics holds the idea that meanings are perceptually grounded. Language phenomenon-fictive motion exists in universal languages. Its linguistic representation depicts factively stationary objects as having physical motion. Research on such special language representation is beneficial for discovering human’s cognitive rules toward the outside world, and is also helpful to uncover the veil of relations among the physical world, human’s cognitive abilities and the human languages. This paper is attempting to view the idea “meaning equates conceptualization” within cognitive semantics from a new angle. Under the perspective of Conceptual Blending Theory, the linguistic representation of fictive motion gives a strong evidence that the referents of language are mental constructions. The idea Meaning is conceptualization can be better understood through the exploration of fictive motion. Key WordsCognitive semantics; Meaning; Conceptualization; Fictive motion
Novel iodine chemistry in the marine boundary layer

The atmospheric chemistry of iodine is important for several reasons, including the influence of iodine oxides on the oxidising capacity of the troposphere, the formation of new particles, and the enrichment of iodine in marine aerosols and the transport of this essential dietary element to the continents. It is shown here that a substantial iodine source is I2, most likely emitted from macro‐algae at low tide. This source accounts for the daytime production of new particles in the coastal marine boundary layer, and also explains the discovery of significant night‐time levels of iodine oxides.
Computational Study of CO2 Storage in Metal-Organic Frameworks

In this work a systematic computational study was performed to investigate the effects of organic linker, pore size and topology, and the electrostatic fields on the adsorption and diffusion behaviors of CO2 in nine typical metal−organic frameworks (MOFs), showing that the high CO2 storage capacity achieved in MOFs is a complex interplay of these structural properties. Under practical application conditions, MOFs show higher CO2 storage capacity than both zeolites and carbon materials, and the suitable pore size is between 1.0 and 2.0 nm. For MOFs with pore size located in the above range, the larger the accessible surface area and free volume, the higher the CO2 storage capacity can be achieved in practical applications. In addition, this work shows that the self-diffusivity of CO2 in the MOFs is comparative in magnitude with that of zeolites.
Thermal Decomposition Study of Isolated Lignin Using Temperature Modulated TGA

Abstract Temperature modulated TGA (MTGA) was utilized to study the kinetics of lignin pyrolysis. Three industrial lignin preparations were investigated: softwood kraft lignin, hardwood kraft lignin, and Alcell lignin. Unlike conventional TGA, MTGA provides apparent activation energy (E a ) distribution curve using a single experimental run in a relatively short experimental time. Under Hi-Res conditions using a dynamic heating rate, the activation energies were higher than those determined using a constant heating rate. Likewise, small sample masses provided higher activation energies than those run with large sample mass. These effects can be eliminated by using a relatively large sample mass, > 10 mg. In this study, we discuss the effect of MTGA conditions on calculating E a distribution curves for lignin pyrolysis.