Miracle-dz/UniFAR-FTUs huggingface dataset:
Antarctic ozone hole as observed by IASI/MetOp for 2008–2010

Abstract. In this paper we present a study of the ozone hole as observed by the Infrared Atmospheric Sounding Interferometer (IASI) on-board the MetOp-A European satellite platform from the beginning of data dissemination, August 2008, to the end of December 2010. Here we demonstrate IASI's ability to capture the seasonal characteristics of the ozone hole, in particular during polar night. We compare IASI ozone total columns and vertical profiles with those of the Global Ozone Monitoring Experiment 2 (GOME-2, also on-board MetOp-A) and electrochemical concentration cell (ECC) ozone sonde measurements. Total ozone column from IASI and GOME-2 were found to be in excellent agreement for this region with a correlation coefficient of 0.97, for September, October and November 2009. On average IASI exhibits a positive bias of approximately 7% compared to the GOME-2 measurements over the entire ozone hole period. Comparisons between IASI and ozone sonde measurements were also found to be in good agreement with the difference between both ozone profile measurements being less than ±30% over the altitude range of 0–40 km. The vertical structure of the ozone profile inside the ozone hole is captured remarkably well by IASI.
Influence of Brassinosteroids on Wheat Plant (Triticum aestivum L.) Production under Salinity Stress Conditions II- Chemical Constituent and Nutritional Status

A pot experiment was carried out to study the effect of irrigating saline water at levels (0. 2000, 4000 and 6000 ppm NaCl solution and rates of BRs "28-homBL" (0, 50, 100 and 200 mg/L) on chemical components and nutrients status in grains and straw of grains and straw of wheat plant (Triticum aestivum L). Salinity reduced sugar (reducing and non reducing), total carbohydrate and protein percentage of wheat grains while foliar application with BRs significantly increase gradually all the chemical constituents under study as compared with control. In addition foliar application with BRs also significantly increased the concentration and total uptake of macro and micronutrients (N, P, K, Fe, Mn, Zn and Cu) in straw and grains of wheat plants at harvest date.
Chromatographic properties and mass spectrometric fragmentation of dioxygenated C27-, C28-, C29-steroids

Group separation of C27-, C28- and C29-steroids on lipophilic Sephadex gels followed by thin-layer chromatographic and gas chromatographic separation within groups is described for 165 different dioxygenated steroids. The mass spectrometric fragmentation patterns for all C27-, C28- and C29-steroids have been summarized. The emphasis has been laid on the systematic identification of steroids from metabolic experiments.
Kinetics, Chemical Modeling and Lithography of Novel Acid Amplifiers for Use in EUV Photoresists

This paper describes the lithographic properties of eleven acid amplifiers (AAs) and the chemical modeling approach used to predict their thermal stability in an ESCAP polymer resist system at 70 and 110 °C. Specifically, we show how added AAs affect the sensitivity (Eo and Esize), resolution, line edge roughness (LER), exposure latitude, and Z-parameter of ESCAP resists. We found that acid amplifiers that generate fluorinated sulfonic acids give the best combination of sensitivity, LER, and exposure latitude. Additionally, we show that these compounds are not photochemically active. Five compounds were evaluated using F NMR kinetics. Combining thermodynamic and kinetic modeling has allowed us to predict the relative enthalpies of activation for catalyzed and uncatalyzed decomposition pathways and compare the results to experimental thermal stability tests.
Electrochemical Magnetic Immunosensors for the Determination of Ceruloplasmin

Electrochemical immunosensors for ceruloplasmin (Cp) are reported for the first time. Two configurations involving magnetic beads (MBs) functionalized with Protein A or Streptavidin for immobilization of Cp antibodies were compared, using competitive immunoassay with synthesized alkaline phosphatase-Cp conjugate. Upon capturing MBs-immunoconjugates onto screen-printed carbon electrodes, quantification of Cp was accomplished by DPV measurement of 1-naphthol generated after 1-naphthylphosphate addition. Linear ranges of calibration curves and detection limits were 0.1–1000 µg/mL and 0.040 µg/mL (Protein A-MBs), and 0.025–20 µg/mL and 0.018 µg/mL (Strept-MBs). Good results were obtained in the determination of Cp in spiked human serum samples.
Isotope effects in condensed phases, the benzene example. Influence of anharmonicity; harmonic and anharmonic potential surfaces and their isotope independence. Molar volume effects in isotopic benzenes

Application of the harmonic oscillator cell model (HOCM) for condensed phase isotope effects to the benzene/deuterobenzene system using temperature dependent force fields, which yield good calculated values for vapor pressure isotope effects (VPIE) and reasonable agreement with spectroscopically observed frequency shifts on condensation, gives calculated values of isotope effect on energies of vaporization which are not in agreement with experiment. Pseudoharmonic corrections are inadequate to restore agreement with experiment. The VPIE in benzene is dominated by the contributions of the CH/CD stretching vibrations and consistency is achieved by expanding the model to include anharmonic corrections for these frequencies. In this fashion a combination of thermodynamic measurements of free energies (by vapor pressure) and energies (from the temperature coefficient of the vapor pressure or from calorimetry) can be employed to yield shifts in anharmonic vibrational constants on condensation. In the second par.
An Evaluation of Kinetic Parameters of Cadmium and Copper Biosorption by Immobilized Cells

Bioremediation is the use of living organisms to reduce or eliminate environmental hazards resulting from the accumulation of toxic chemicals and other hazardous wastes. This technology is based on the utilization of microorganisms to transform organic and inorganic compounds. The filamentous yeast Trichosporon cutaneum strain R57, immobilized and free cells was cultivated as batch culture on a liquid medium in the presence of various concentrations of cadmium and copper ions. The simultaneous uptake and accumulation of Cd 2+ and Cu 2+ ions by Tr. cutaneum cells depending on the initial concentration of Cd 2+ and Cu 2+ in the medium were studied. The potential use of the free and immobilized cells of Trichosporon cutaneum to remove cadmium and copper ions, from aqueous solutions was evaluated. Two important physicochemical aspects for the evaluation of the sorption process as a unit operation are the equilibrium of sorption and the kinetics. The Cd 2+ and Cu 2+ ions biosorption capacities of all tested adsorbent were presented as a function of the initial concentration of metal ions within the aqueous biosorption medium. The individual, as well as bicomponent sorption kinetics of copper and cadmium ions by immobilised cells of Trichosporon cutaneum R57 is presented. A second order kinetic model obtains kinetic parameters for the copper and cadmium ions.
Improving efficiency of large time‐scale molecular dynamics simulations of hydrogen‐rich systems

A systematic analysis is performed on the effectiveness of removing degrees of freedom from hydrogen atoms and/or increasing hydrogen masses to increase the efficiency of molecular dynamics simulations of hydrogen‐rich systems such as proteins in water. In proteins, high‐frequency bond‐angle vibrations involving hydrogen atoms limit the time step to 3 fs, which is already a factor of 1.5 beyond the commonly used time step of 2 fs. Removing these degrees of freedom from the system by constructing hydrogen atoms as dummy atoms, allows the time step to be increased to 7 fs, a factor of 3.5 compared with 2 fs. Additionally, a gain in simulation stability can be achieved by increasing the masses of hydrogen atoms with remaining degrees of freedom from 1 to 4 u. Increasing hydrogen mass without removing the high‐frequency degrees of freedom allows the time step to be increased only to 4 fs, a factor of two, compared with 2 fs. The net gain in efficiency of sampling configurational space may be up to 15% lower than expected from the increase in time step due to the increase in viscosity and decrease in diffusion constant. In principle, introducing dummy atoms and increasing hydrogen mass do not influence thermodynamical properties of the system and dynamical properties are shown to be influenced only to a moderate degree. Comparing the maximum time step attainable with these methods (7 fs) to the time step of 2 fs that is routinely used in simulation, and taking into account the increase in viscosity and decrease in diffusion constant, we can say that a net gain in simulation efficiency of a factor of 3 to 3.5 can be achieved. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 786–798, 1999
Influences of somatic cell count on milk composition and dairy farm profitability

The objective of this paper was to investigate seasonal variations in bulk somatic cell totals and milk composition, evaluate the influence of somatic cell count (SCC) on milk fat and protein content and determine the effects of SCC on dairy farm profitability. A total of 1440 samples were analysed. Data were obtained by randomly collecting five samples of bulk tank milk from each of 24 dairy farms every month from April 2008 to March 2009. Milk was analysed for titratable protein, fat content and SCC (direct microscopic cell count). The highest total bulk SCCs were observed during autumn and winter. Conversely, higher levels of milk fat and protein were generated during spring and summer. A significant negative correlation was noted between SCC and milk composition, daily milk yield and milk returns. By logarithmic function, a significant negative relationship was observed between SCC and milk composition or milk returns. In conclusion, this study demonstrates that the SCC is a useful tool for judging dairy farm profit and milk quality.
Environment friendly synthesis of magnetite–graphene composite for adsorption of toxic chromium (VI) ions from drinking water

Magnetite graphene composite (MGC) was synthesized via environment friendly route via thermal reduction of graphene oxide to graphene in alkali solution at 90°C and in the absence of toxic hydrazine hydrate. X‐ray diffraction pattern of MGC shows formation of magnetite phase with crystallite size of 10 nm. TEM image of MGC shows formation of regularly distributed magnetite particles on graphene sheets and average particle size of 10 nm. HRTEM image shows formation of lattice fringes with inter‐planar distance 0.482 nm. AFM shows formation of uniform size particles and cross sectional analysis shows formation of ∼10 nm magnetite particles and 2‐nm‐thick graphene sheets. The presence of different functional groups in the graphene oxide and MGC were confirmed from FTIR and Raman spectrophotometer. The sorption performance of MGC for Cr (VI) was evaluated. The maximum sorption capacity for Cr (VI) on MGC was 5.5 mg g−1 (pH =6.6) which was much higher than that of Fe3O4 nanoparticles. The graphene sheets could not only prevent agglomeration of the Fe3O4 nanoparticles and enable a good dispersion of this oxide, but also substantially enhance the specific surface area of the composite. The MGC composite may be a promising sorption material for the separation and preconcentration of heavy metal ions from aqueous solutions in environmental pollution cleanup. © 2015 American Institute of Chemical Engineers Environ Prog, 35: 700–705, 2016
Structural and stereochemical relationships between Langmuir monolayers and calcium carbonate nucleation

The structural and stereochemical factors involved in the oriented nucleation of CaCO3 under compressed Langmuir monolayers have been studied by optical and electron microscopy, and X-ray and electron diffraction. The effect of headgroup charge, stereochemistry and changes in supersaturation have been investigated. At total (Ca)=9 mM, monolayers with carboxylate headgroups induce the oriented nucleation of calcite with the (11.0) axis perpendicular to the organic surface. At (Ca)=4.5 mM, oriented vaterite with the (00.1) axis normal to the monolayer, is deposited. The common features of these interactions are: Ca accumulation at the stearate headgroups, geometric matching of lattice distances (calcite only) and stereochemical correspondence between carboxylate and carbonate groups at the monolayer/crystal interface. In contrast, nucleation under positively charged octadecylamine monolayers was independent of (Ca) and gave vaterite aligned either along the (00.1) or (11.0) crystallographic axes. Although Ca binding is absent on these films, there is the possibility of stereochemical matching between bidentate binding of bicarbonate and the corresponding anions in the (00.1) and (11.0) crystal surfaces. Crystals (calcite and vaterite) grown under liquid-phase stearate monolayers were of increased size and uniformity in particle size distribution compared with those nucleated under fully compressed films. CaCO3 crystallization under octadecanol monolayers was inhibited and crystals grown in the presence of cholesterol films were the same as in the control experiments.
Electrosynthesis of Ce–Co Mixed Oxide Nanotubes with High Aspect Ratio and Tunable Composition

Cerium oxide and cobalt oxides have attracted the interest of several researchers due to their potential application in several technological fields electrochromism, lithium batteries, catalysis, etc. Ceria has been used as a promoter in the so-called “three-way catalyst” for the control of toxic emission from automobile exhaust. The promotion consists of the enhancement of the noble metal dispersion, as well as stabilization of the supporting medium toward thermal sintering. 1,2 A direct catalytic effect of CeO2 in chemical processes such as water–gas shift reaction or NOx decomposition has been also evidenced. 3,4
Thickness of Liquid Film Formed in Micro Channel Slug Flow

Slug flow is the representative flow regime of two-phase flow in micro tubes and channels. It is well known that the evaporation of thin liquid film formed between the tube wall and the vapor bubble plays a significant role in micro channel heat transfer. In the present study, experiments are carried out to clarify the effects of parameters that affect the formation of thin liquid film. Laser focus displacement meter is used to measure the thin liquid film thickness. Air, ethanol and water are used as working fluids. Circular tubes with two different diameters, 0.3 and 0.5 mm, and square channels with two different dimensions, 0.3 × 0.3 and 0.5 × 0.5 mm, are used. The effects of capillary number, Reynolds number and geometry on liquid film thickness are investigated. Micro scale evaporation heat transfer attracts much attention due to its many advantages, e.g., high efficiency, microgravity, miniaturization, etc. However, the characteristics of flow boiling in micro channels are quite different from those in large channels and they are not fully understood. Slug flow becomes the dominant flow pattern in micro channels due to surface tension. It is known that the evaporation of thin liquid film formed between the tube wall and the vapor bubble plays a significant role in micro tube heat transfer. In the present study, a series of experiments is conducted to investigate the effects of those parameters that affect the formation of thin liquid film in micro circular tubes and square channels.
Chemisorption of hydrogen on the Ag(111) surface

The interaction of atomic hydrogen/deuterium with the Ag(111) surface was investigated with high‐resolution electron loss spectroscopy (HREELS), thermal desorption spectroscopy, low‐energy electron diffraction (LEED) and the results correlated with the work function change and an absolute coverage measurement. Dissociation of molecular hydrogen is an activated process on Ag(111) but atomic hydrogen chemisorbs and at a temperature of ∼185 K, recombines and desorbs as H2. Upon the adsorption of atomic hydrogen at 100 K, a sharp (2×2) LEED pattern is observed in the coverage range 0.25∼0.5 ML and is followed by combined (2×2)+(3×3) patterns with an increase in coverage of 0.1 ML. The saturation coverage is determined to be Θsat=0.6±0.1 ML. In contrast to other H/fcc(111) systems, the intensities of the fractional order diffraction beams are quite large, suggesting an H‐induced reconstruction. The work function increases monotonically with H‐exposure to a maximum value of Δφmax=+0.32 eV at saturation. Specula.
Cereal (1→3, 1→4)-β-D-glucans - functional properties and molecular interactions

In the current study we provide applicable knowledge on the elemental food functional properties exhibited by barley (Glucagel™) and oat (PromOat™) β-glucan products used as additives in foods. Rheological properties of β-glucans and molecular interaction with aroma compounds have been investigated in order to exploit the matrix properties of β-glucan in foods. Additionally, we have determined purity, size, and the structural characteristics of the two β-glucan products.
Micro-conformational transitions in L-alanine single crystals revisited by low wavenumber Raman spectroscopy

The properties of the crystalline L-alanine have been attracting attention for a very long time, and there is much controversy in the results already reported. One of the most interesting problems is that of the localization of vibrational energy and the micro-transitions (named ‘breathers’ by Barthes et al. [M. Barthes, H. N. Bordallo, F. Denoyer, J.-E. Lorenzo, J. Zaccaro, A. Robert, F. Zontone, Eur. Phys. J. 2004, B37, 375]. In the present study, we have addressed this problem once again, having measured the high-resolution polarized Raman spectra in the temperature range from 4 to 300 K. The wavenumber, bandwidth and intensity of all the modes polarized along the c-axis (the axis of the head-to-tail chains of zwitterion in the structure) show discontinuities at 30–50, 100–120 and 180–220 K. We interpret the observed anomalies of spectral characteristics in terms of micro-conformational transitions accompanied by the rearrangement of the hydrogen-bond network and relate them to previously published work. Copyright © 2010 John Wiley & Sons, Ltd.
Determination of Melamine in Fresh Milk with Hollow Fiber Liquid Phase Microextraction Based on Ion-Pair Mechanism Combined with High Performance Liquid Chromatography

In this work, a novel analytical method based on hollow fiber liquid phase microextraction (HF-LPME) and high performance liquid chromatography (HPLC) was developed for the analysis of melamine in fresh milk. The conditions of the HF-LPME were investigated and optimized. As a result, a supported liquid membrane containing 6-undecanone and di-2-ethylhexyl phosphoric acid (D2EHPA) was selected. The extractions were made from 25 mL aqueous donor phase (prepared from milk) with pH 5.0 to a more acidic acceptor phase (36 µL 1 M HCl) and the mass transfer was driven by the proton gradient between these phases. Other optimum conditions of the HF-LPME were 60 min extraction time at 360 rpm stirring rate and an extraction factor of 21 times (extraction efficiency 3%) was obtained. The C8 column was operated at 1 mL/min at room temperature and the UV detection wavelength was 240 nm for HPLC. The mobile phase was 10 mM sodium n-octanesulfonate (pH 3.0) mixed with acetonitrile (85:15, v/v). The relative recovery of melamine for milk samples spiked with 0.5–25 mg/kg was in the range of 89.1–120.6% with the RSDs (n = 4) of 4.0–8.5%. It was found that the proposed method provided a linear range from 0.1 to 50 mg/kg (r 2 = 0.9993), method detection limit (MDL) of 0.003 mg/kg and method quantification limit (MQL) of 0.01 mg/kg. The obtained results demonstrated that HF-LPME combined with HPLC is a simple and cheap method for the determination of melamine in fresh milk.
New Data on Phase Relations in the Cu-Fe-S System*

The phase relations in the central portion of the Cu-Fe-S "dry" system have been studied at 100oC and 600oC. The 600oC isothermal section is presented and low- temperature phase relations based on synthetic and natural assemblages are discussed. At low temperatures, the minerals chalcopyrite (CuFeS2), cubanite (CuF%Sa), talnakhite (CuoesSo), mooihoekite (Cuoeoo), and haycockire (Cu4FesSs) are stable phases. Chalcopyrite, talnakhite, and mooihoekite have been synthesized, while attempts to synthesize cubanite and haycockite have been unsuccessful. Synthetic talnakhite (/-phase), on heating,. shows transformations at ,186oC and at ,230oC to intermediate high-temperature phases, I and II, and finally transforms at 520 to 525oC to a face-centered cubic ((cc) sphalerite-like structure (iss). None of these phases are quenchable. Synthetic mooihoekite (-/-phase) transforms to intermediate high-temperature phase A at ,167oC, and this phase changes at ,236oC to the (cc sphalerite-like structure (iss). Both high-temperature forms of mooihoekite are un- quenchable. For the haycockite composition, an unquenchable high-temperature phase is formed between 20 and 200oC which appears isostructural with (cc high-temperature mooihoekite and iss. On quenching, this phase changes to a structure which can be indexed as having a primitive cubic cell with a  5.32A. Cubanite transforms fo a (cc phase at 200 to 210oC which appears isostructural The studies made to date have already shown that the central area of the Cu-Fe-S system is char- acterized by a large solid solution field at elevated temperatures which breaks up into five distinct phases at low temperatures. The picture is com- plicated by numerous phase transformations, un- quenchable phases, and phases with closely related crystal chemistry, resulting in their having similar physical appearance and X-ray diffraction powder patterns. The slow rate of most of the reactions at low temperatures also makes it difficult (in some cases impossible) to achieve equilibrium in the labo- ratory. In this study it was decided to approach an understanding of the low-temperature phase relations by a thorough study of the naturally occurring min- erals suspected to exist in the chalcopyrite composi- tion area because they have had a better chance to equilibrate and crystallize. Such mineralogical studies on talnakhite, mooihoekite, and haycockite have been reported above. With the realization that most of the low-temperature experiments would not reach equilibrium, careful electron probe analyses were