Miracle-dz/UniFAR-FTUs huggingface dataset:
CUPROBISMUTITE HOMOLOGUES IN GRANITIC PEGMATITES FROM SZKLARSKA PORĘBA, KARKONOSZE MASSIF, SOUTHWESTERN POLAND

We describe a complete sequence of cuprobismutite homologues (kupcikite, hodrusite, cuprobismutite and an unnamed N = 2.5 homologue) coexisting with one another, generally in the form of coherent, lamellar intergrowths, found in a granitic pegmatite cutting the Karkonosze granite at Szklarska Poreba, southwestern Poland. The minerals are associated with krupkaite, gladite, pekoite, bismuthinite varieties varying from bd 5 to bd 0 , native bismuth and chalcopyrite. The composition of kupcikite ranges from (Cu 6.67 Fe 1.22 Zn 0.10 ) ∑7.99 Bi 9.99 S 20.03 with N chem = 1.03(3) to (Cu 6.44 Fe 1.14 Zn 0.06 ) ∑7.64 (Bi 10.14 Ag 0.04 Cd 0.02 ) ∑10.20 S 20.16 with N chem = 1.19(3), whereas the composition of hodrusite ranges from (Cu 7.52 Fe 0.45 ) ∑7.97 (Bi 11.47 Ag 0.40 Cd 0.05 Pb 0.01 ) ∑11.93 S 22.10 with N chem = 1.49(4) to (Cu 7.26 Fe 0.44 ) ∑7.70 (Bi 11.51 Ag 0.63 Cd 0.09 Pb 0.01 ) ∑12.24 S 22.06 with N chem = 1.68(7). A phase with composition (Cu 7.28 Fe 0.53 ) ∑7.81 (Bi 13.84 Ag 1.88 Cd 0.16 ) ∑15.89 S 26.30 may represent an unnamed N = 2.5 homologue in the series. The slightly excessive order number of the homologues, N chem , connected with a deficiency of Cu-site cations and a surplus of Bi-site cations, has been interpreted as a result of intimate, two-phase submicrometric lamellar intergrowths of kupcikite with hodrusite and of hodrusite with cuprobismutite, existing at analytical spots that are apparently homogeneous under the normal magnification of the microprobe. Such intergrowths can result from structural changes at the lattice scale, related to modulations existing in the kupcikite, hodrusite and cuprobismutite structures, all similar to one another. Ideal compositions for N = 1 (kupcikite), 1.5 (hodrusite) and 2 (cuprobismutite) have been evaluated on the basis of linear dependencies between the contents of the major and minor components and the values of N chem in successive analytical spots. These compositions are close to the ideal stoichiometry of the minerals and, in light of the accuracy of the results, show neither vacancy at the Cu sites nor a surplus of cations at the Bi sites. Kupcikite, the mineral in the cuprobismutite series richest in Fe, does not contain Ag, Cd and Pb, which perfectly satisfies the structural requirements for the mineral; however, it contains traces of Zn. All the remaining homologues can contain Ag, Cd and Pb, with a distinct tendency to increase from hodrusite through cuprobismutite to the unnamed N = 2.5 homologue, whereas the Fe contents decrease and even attain zero, and Zn is virtually absent. The composition of cuprobismutite, which occurs in the Szklarska Poreba material only as nanoscale intergrowths with hodrusite, invisible at the μm scale in back-scattered electron images, ranges from Cu 8.00 (Bi 12.88 Ag 0.90 Cd 0.12 ) ∑13.89 S 24.11 to (Cu 7.46 Fe 0.37 ) ∑7.83 (Bi 12.76 Ag 0.84 Cd 0.18 Pb 0.02 ) ∑13.79 S 24.38 .
Characterization of Volatile and Semi‐Volatile Compounds in Chinese Rice Wines by Headspace Solid Phase Microextraction Followed by Gas Chromatography‐Mass Spectrometry

J. Inst. Brew. 114(2), 172–179, 2008 The volatile and semi-volatile compounds of Chinese rice wines were extracted by headspace solid phase microextraction (HS– SPME) and analyzed by gas chromatography–mass spectrum (GC–MS). The original Chinese rice wine samples were diluted with deionized water to a final concentration of 6% (v/v) ethanol and then extracted by HS–SPME. The samples were pre-equilibrated at 50°C for 15 min and extracted with stirring at the same temperature for 45 min prior to injection into a GC–MS. A total of 97 volatile and semi-volatile compounds were identified from ten Chinese typical rice wine samples, including 13 alcohols, 8 acids, 28 esters, 4 aldehydes and ketones, 17 aromatic compounds, 3 lactones, 6 phenols, 3 sulphides, 9 furans and 6 nitrogen-containing compounds, of which, 39 compounds were firstly reported in Chinese rice wine. By stepwise linear discrimination analysis, the ten Chinese rice wine samples could be classified into three groups according to the production area, and in particular, the production technologies.
FLUORINE ANALYSIS IN BIOGENIC AND GEOLOGICAL APATITE BY ANALYTICAL TRANSMISSION ELECTRON MICROSCOPY AND NUCLEAR REACTION ANALYSIS

ABSTRACT In this paper we present fluorine analysis by transmission electron microscopy (TEM-EDX) and measurement of concentration profiles by nuclear reaction analysis with a proton beam (PIGE and microPIGE) on various archaeological bone and dentine material. Fluorine is present as trace element in modern bone and dentine (100–1000 ppm) whose mineral phase consists of a poorly crystalline hydroxylapatite (Ca10(PO4)6 − x(CO3)x(OH)2+x). During the burial time, archaeological bone and dentine accumulate F in the apatite structure. TEM-EDX can evidence fluorine accumulation on a very localised, nanometric scale if its concentration exceeds 1 wt. %. On the contrary, PIGE and microPIGE permit detection of fluorine with a high sensitivity (limit of detection 30 ppm) on a microscopic or macroscopic level. Its spatial resolution can be of 10 µm, but is, however, insufficient to resolve the distribution of fluorine within the bone and dentine apatite nanocrystals. We show the complementarity of the information delivered by each technique on examples of ancient bone and dentine remains from different archaeological and geological sites, dating from the Neolithic Age to the Miocene. Furthermore, the potential to reveal detailed diagenetic changes of bone material of TEM-EDX and of PIGE is evaluated. This is important for the determination of information on the life style of prehistoric societies. Specifically, we show different steps of F enrichment depending on the age and the environment of the samples. Nevertheless, the fluorine content cannot be correlated to the age of the specimens, and high variations have been observed within one bone sample.
Spinning‐sideband‐free and spinning‐sideband‐only NMR spectra in spinning samples

NMR spectra are needlessly confusing when spinning sidebands and isotropic peaks lie on the same curve. Qualitative analysis is impossible if these spinning sidebands cannot be distinguished from isotropic peaks and quantitative measurement is frustrated whenever any sideband overlaps any other peak. Resolving a spectrum into several curves, one containing only isotropic peaks, another only first higher frequency sidebands, still another only first lower, etc., eliminates these problems. These extra curves, which can be generated by an echo technique, do not require extra acquisition time. An ordinary echo spectrum refocused after two revolutions has the same S/N ratio as each curve in a separated spectrum which is made with the same total number of acquisitions.
Quality Changes of Shrimp (Pandalus borealis) Stored under Different Cooling Conditions

The influence of different cooling techniques and storage temperatures (-1.5 °C or 1.5 °C) to prolong the shelf life of shrimp was evaluated by sensory analysis, physical methods, chemical analysis, and microbial analysis. Storage in liquid ice was more effective than flake ice or brine mixed with flake ice in delaying spoilage of the shrimp by slowing down microbial growth and formation of total volatile basic nitrogen (TVB-N) and trimethylamine (TMA). Total viable counts (TVC) showed that bacteria grew most quickly in shrimp stored in flake ice and in brine mixed with flake ice, followed by those in liquid ice at 1.5 °C and -1.5 °C, respectively. Lowest counts were observed in shrimp stored in liquid ice at -1.5 °C where the lag phase of growth was apparently extended at the beginning of storage. Principal component analysis (PCA) showed a good correlation between quality indicators related to microbial growth, TVC, pH, TVB-N, TMA, responses of an electronic nose and sensory evaluation.
Polanyi-Based Models for the Competitive Sorption of Low-Polarity Organic Contaminants on a Natural Sorbent

The development of appropriate equilibrium sorption relationships for anthropogenic organic contaminants with soils and sediments is essential to predicting the extents and rates of solid−water interactions in the environment. In this context, we previously reported results that showed how nonlinear sorption isotherms with nine low-polarity organic chemicals on a silty aquitard material could be modeled as a combined adsorption-partitioning process. The adsorption component was ascribed to presumed traces of a carbonaceous adsorbent, for which adsorption was well described by a Polanyi-based isotherm. In this work, we report competitive sorption behavior on the same material, as observed from batch experiments in binary solute systems that contain combinations of the previously studied sorbates (chorinated benzenes and polyaromatic hydrocarbons) over wide ranges of concentra tion. The results confirmed our expectation that partitioning is an increasingly dominating contribution to overall sorption when co.
Effect of substrate temperature on structural, optical and electrical properties of spray pyrolytically grown nanocrystalline SnO2 thin films

SnO2 nanocrystalline thin films were prepared by a spray pyrolysis method on glass substrates at 375, 400, 425, 450 and 500 °C. Structural, optical and electrical properties of these films were studied by X‐ray diffraction, UV–visible and four‐probe methods. The change in electrical conductivity, band gap and optical transmittance was found to be a function of the change in lattice parameters Δa and Δc The samples prepared at 425 °C are found to have good figure of merit and maximum transmittance (96% at 550 nm). (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Human Exposure to Antimony: I. Sources and Intake

Human beings are exposed to antimony through air, water, and food sources. The authors present and critically discuss the literature information on Sb concentrations in those corresponding sources and intake by humans. Concentrations in air particulate matter vary from a few pg m−3 in remote areas to a few ng m−3 in urban areas and much more in some contaminated sites. Most Sb concentrations in drinking water are below the 1.0 μg·L−1 level, except for some bottled waters that can show higher level under extended conditions of storage. All concentrations in food fall generally well below the 1.0 μg·g−1 on a dry weight basis, suggesting little concern in terms of Sb uptake from this category.
Comparação do desempenho da lipase de candida rugosa imobilizada em suporte híbrido de polissiloxano-polivinilálcool empregando diferentes metodologias

The efficiency for immobilizing microbial Candida rugosa lipase on a hybrid matrix of polysiloxane polyvinyl alcohol, by adsorption, covalent coupling and encapsulation was compared. The activities of immobilized derivatives were evaluated using p-nitrophenylpalmitate (hydrolysis) and butyric acid and butanol (esterification) as substrates. Operational stability and storage tests were also performed. Among the procedures tested, the proposed matrix was efficient for immobilizing C. rugosa lipase by adsorption and covalent coupling techniques and unsuitable for encapsulation purposes. The results reveal that better catalytic properties in both aqueous and organic media were demonstrated by the covalent coupling POS-PVA immobilized lipase, including also satisfactory half-life and good storage stability.
Structural Characterization of Hydroxyl-Terminated Polybutadiene-Bound 2, 2-Thiobis(4-methyl-6-tert-butylphenol) and Its Thermo-Oxidative Aging Resistance for Natural Rubber Vulcanizates

A novel polymeric antioxidant, hydroxyl-terminated polybutadiene-bound 2,2-thiobis(4-methyl-6-tert-butylphenol) (HTPB-IPDI-TPH), was prepared by binding 2, 2-thiobis(4-methyl-6-tert-butylphenol) (TPH) onto hydroxyl-terminated polybutadiene (HTPB) with isophorone diisocyanate (IPDI). Fourier-transform infrared spectroscopy (FTIR), 13C nuclear magnetic resonance spectroscopy (13C NMR), and gel permeation chromatography (GPC) were used to characterize the structure of HTPB-IPDI-TPH. The thermal stability of HTPB-IPDI-TPH was studied by thermogravimetry analysis (TGA). The effect of HTPB-IPDI-TPH on thermo-oxidative aging resistance of NR vulcanizates was investigated, and the mechanism of thermo-oxidative aging resistance was preliminarily discussed. The results showed that HTPB-IPDI-TPH contributed better thermal stability and thermo-oxidative aging resistance to NR vulcanizates than TPH. The thermo-oxidative aging resistance of HTPB-IPDI-TPH was more remarkable in the later stage of aging. Attenuated total-reflectance Fourier-transform infrared spectroscopy (FTIR-ATR) analysis showed that the relative content of carbonyl groups of NR vulcanizate with HTPB-IPDI-TPH was obviously lower than that with TPH after thermo-oxidative aging. It is suggested that ‒NHCOO‒ groups in HTPB-IPDI-TPH enhanced the ability of trapping alkyl peroxide radicals.
Effects of bisphenol A on Gammarus fossarum and Lumbriculus variegatus in artificial indoor streams

The impact of bisphenol A (BPA) on Gammarus fossarum and Lumbriculus variegatus was studied in four artificial indoor streams (0, 5, 50 and 500 µg L−1 BPA, nominal) over 103 days in a pulse–dose exposure scenario (weekly BPA application). For G. fossarum populations at day 103, the proportions of juveniles and of breeding females from the highest BPA treatment were in tendency reduced. For individually exposed gammarid pairs an EC10 of 17 µg L−1 BPA (nominal) for the proportion of reproductive females in the fourth brood was determined. During the first three broods, the largest brood size occurred at the highest BPA concentration, whereas in the fourth brood it decreased concentration-dependently (fourth brood EC10 = 5 µg L−1 BPA, nominal). Effects on L. variegatus were a reduced population growth (103 d-EC10 of 2 µg L−1 BPA, nominal) and an increase in dry weight and the number of segments in large, complete worms.
HSPF simulation of runoff and sediment loads in the upper Changjiang River basin, China

To evaluate the performance of a computer model simulating runoff and sediment load in the upper region of the Changjiang (Yangtze River) basin over a relatively short time interval, including examining the applicability of the input precipitation data generated from global circulation models and satellite data, we used a spatially distributed model, HSPF with the International Satellite Land Surface Climatology Project (ISLSCP) precipitation data for 1987 and 1988 as input data. The Nash–Sutcliffe coefficient (R2) for 5-day average streamflow was 0.94 in the calibration period and 0.95 in the verification period for the whole upper region. Moreover, the model simulated the 5-day average streamflow well in each main tributary, as shown by R2 values of 0.46–0.96, except that it underestimated the peak flow rates during the flood season over 2 years by up to 71% in Tuojiang and 61% in Jialingjiang. The model simulated the 5-day concentrations of suspended solids (SS) fairly well in the headwaters and upper .
Dynamics of Cu, Mn, Ni, Sr and Zn release during decomposition of four types of litter in headwater riparian forests in northern Poland

Abstract The aim of the study was to compare the dynamics of Cu, Mn, Ni, Sr and Zn release during decomposition of leaves of Black alder (native material), Norway maple, Red oak and European beech (exogenous material) in the area of headwater riparian forests along the upper course of the Kamienna Creek (Northern Poland). Litter bag method was used in the experiment. Initial materials differed in terms of their chemical composition. Cu, Mn, Ni, Sr and Zn contents were low in general, and in fact, even a few times lower than limit values for decomposition rate. Different trends in the dynamics of the leaf metal content during decomposition were observed in particular tree species despite the fact, that every materials were exposed in the same site. Release dynamics was strongly affected by the content of metals in initial materials and in topsoil. Accumulation of Cu, Mn and Zn was observed during decomposition of poorest in the elements maple leaves, as well as Ni in alder leaves and Sr in the leaves of maple, alder and oak. In beech leaves we observed intensive leaching of Ni, whereas downward trends in the Cu concentration of beech leaves, as well as Mn and Zn in beech and oak leaves, were related to weight loss of the leaves. In some cases, the dynamics of metal release displayed a more complicated two- or three-stage character (release of Ni from maple and oak leaves; Cu from maple leaves; Sr from alder, maple and oak leaves; and Zn from alder and maple leaves).
Sol‐gel Preparation of CNT/ZnO Nanocomposite and Its Photocatalytic Property

Using carbon nanotubes (CNT) as templete, CNT/ZnO nanocomposite was prepared by a sol-gel method. Its structure was characterized by XRD, IR and TEM. The UV absorbing properties were detected by a UV spectrophotometer. Photo degradation of methyl red in aqueous solution was investigated by using CNT/ZnO nanocomposite as photocatalyst. The results showed that the nanocomposite was composed of carbon nanotubes coated evenly by ZnO particles, with a diameter of 50–60 nm. UV-vis spectra indicated that the as-prepared CNT/ZnO nanocomposite had absorption of visible light as well as ultraviolet light. 60% CNT-added nanocomposite had the highest degradation rate for methyl red under the sunlight irradiation.
Liquid crystalline and charge transport properties of novel non-peripherally octasubstituted perfluoroalkylated phthalocyanines

Two new perfluoroalkylated phthalocyanine derivatives were synthesised and characterised in order to investigate the effects of the fluorophobic/fluorophilic interactions on their mesophase and electronic properties. Both compounds exhibit columnar mesomorphism and the thermal stability of the columnar phase is enhanced by over 20 °C as the number of fluorinated carbons increases, probably due to the nano-segregation between the fluorinated and hydrocarbon moieties in the chains. Also a strong tendency towards spontaneous homeotropic alignment was observed. Time of Flight (ToF) measurements were carried out to reveal the mobility characteristics and the ambipolar mobility was measured in the order of 10−1 to 10−2 cm2 V−1 s−1 for the mesophases.
Adsorption of alkanes, alkenes and their mixtures in single-walled carbon nanotubes and bundles

Monte Carlo simulations are employed to calculate pure component adsorption isotherms of linear alkanes (C2–C12), alkenes (C2–C4) and some of their binary mixtures (ethane–ethene, propane–propene, cis-2-butene–trans-2-butene, propene-1-butene) in single-walled carbon nanotubes. The zigzag structures of carbon nanotubes (CNTs) of various diameters [(10,0), (20,0), (30,0) and (40,0)] are used. Furthermore, Henry coefficients and isosteric heats of adsorption are calculated. The dependence of these properties as a function of chain length (carbon number) is presented. The relation of the critical parameters and the isosteric heats of adsorption, observed earlier for zeolites, could be confirmed for CNTs. The adsorption behaviour of 1-butene, cis-2-butene and trans-2-butene are compared in detail. Radial density profiles of 1-butene in a (40,0) nanotube for various pressures reveal a build-up of three layers inside the pores with increasing pressure. For all investigated binary mixtures, one of the component isotherms shows a distinct maximum owing to an entropic effect and non-idealities of the bulk gas phase behaviour. Additionally, adsorption in CNT bundles in hexagonal arrangement is studied. Depending on the pore arrangements, pore diameters and pressures, a fraction of the adsorbed gases is located in the interstitial space.
Gas chromatographic analysis of alkyl-substituted paraffins

Plusieurs melanges de composes olefiniques sont prepares par cooligomerisation de l'ethylene et de differentes olefines. Ces melanges sont ensuite hydrogenes en paraffines alkyl substituees. La determination des pics est effectuee par comparaison avec des composes connus, comparaison des chromatogrammes pour les differents melanges, correlation entre les points d'ebullition et la position des pics
Linear and cyclic isomers of C4. A theoretical study with coupled‐cluster methods and large basis sets

The ground electronic states of linear and rhombic C4 have been studied by high level ab initio quantum chemical techniques. Geometries, harmonic vibrational frequencies, infrared intensities, and other quantities have been determined using 4s3p2d1f correlation consistent basis sets and coupled‐cluster methods including triple excitations. The linear–rhombic isomer energy difference has been investigated with a range of basis sets, including a 5s4p3d2f1g correlation consistent set. The linear–rhombic energy difference is influenced significantly by basis set, presence of triple excitations, and the choice of reference function for the open‐shell linear isomer. The effect of basis set variation is complex, but once a reasonable quality of basis set has been achieved, further extensions favor the rhombic isomer. The inclusion of triple excitations also favors the rhombic isomer. The use of a restricted Hartree–Fock reference function for the linear isomer yields higher energies at the coupled‐cluster level .
Synthese und Stabilität von 2,3‐Dichloroxiranen

Umsetzungen der Stereoisomeren von 1,2-Dichlorathylen (4a, Sa), 1,2-Dichlor-1-propen (4b, Sb) und 2,3-Dichlor-2-buten (4c, 5c) sowie von 1,2-Dichlorcyclohexen (8) mit m-Chlorperoxybenzoesaure liefern die entsprechenden Epoxide 6/7 bzw. 9. Beim Erwarmen werden diese Epoxide in α,α-Dichlorcarbonylverbindungen umgelagert. Aus den unsymmetrisch substituierten Epoxiden 6b und 7b entsteht dabei bevorzugt der Dichloraldehyd 10b neben wenig Dichlorketon 11b. Bei der Umsetzung von trans-3,4-Dichlor-2,2,5,5-tetramethyl-3-hexen (5d) mit m-Chlorperoxybenzoesaure konnte das entsprechende Epoxid 7d nur als instabile Zwischenstufe nachgewiesen werden; als Reaktionsprodukt wurde das entsprechende Dichlorketon 10d isoliert. Synthesis and Stability of 2,3-Dichlorooxiranes Reactions of the stereoisomers of 1,2-dichloroethylene (4a, 5a), 1,2-dichloro-1-propene (4b,5b), 2,3-dichloro-2-butene (4c, 5c) and of 1,2-dichlorocyclohexene (8) with m-chloroperoxybenzoic acid afford the corresponding epoxides 6/7 and 9, respectively. Upon heating, these epoxides rearrange into a,a-dichloro carbonyl compounds. From the unsymmetrically substituted epoxides 6b or 7b, the corresponding dichloro aldehyde 10b is formed preferentially, along with minor amounts of the dichloroketone 11b. In the reaction of trans-3,4-di-chloro-2,2,5,5-tetramethyl-3-hexene (5d) with m-chloroperoxybenzoic acid, the corresponding epoxide 7d could only be detected as an unstable intermediate; the dichloroketone 10d was isolated as reaction product.
Use of thin films obtained by plasma polymerization for grain protection and germination enhancement

In this work, preliminary results of the use of hydrophobic thin films obtained by plasma deposition to protect grains and seeds are presented: grains coated by the films did not present biological degradation when stored in a saturated water vapor environment, but had their germination accelerated in the presence of water. A model that explains the difference of behavior of the films when exposed to water in vapor form or in liquid form, based on the formation of microchannels within the film that lead to water uptake in seeds, is presented. The model was successfully tested using quartz crystal measurements, which showed that the microchannels within the films can favor the adsorption and permeation of water when the films are immersed in water.