Miracle-dz/UniFAR-FTUs huggingface dataset:
The low-energy absorption edge in 2H-MoS2 and 2H-MoSe2

Abstract The optical transmission of thick samples of 2H-MoS2 and 2H-MoSe2 has been measured below the A exciton energy for each material. The absorption coefficients have been calculated, and the low absorption starting at 1·1–1·2 eV has been attributed to an indirect d-d transition for both materials. There appears to be considerable d-p valence band overlap giving rise to further higher absorption before the strong A, B excitons, which have been associated with direct transitions from a p-like valence band. An energy band scheme has been sketched on the basis of these interpretations.
Utilization of palm wine (Elaeis guineensis) for the improved production of Nigerian indigenous alcoholic drink - Ogogoro.

A strategy to produce a Nigerian indigenous alcoholic drink (Ogogoro) from palm wine using a modification of the traditional method was investigated. Modifications adopted include temperature monitoring during distillation, air. tightness of the production system and improved cooling system for better condensation and product recovery. The fermenting palm wine was monitored for changes in pH, acidity and sugar content at 24 h intervals during the 5 days of fermentation. pH progressively decreased from an initial pH of 7.3 to 3.5 at the end of the fermentation. The initial percentage acidity was 0.42, which increased to 0.83 on the fifth day. Sugar content decreased significantly from an initial 12% to 4% on the fifth day. The ogogoro had an alcoholic content of 55%. Though sensory evaluation rated the ogogoro very acceptable, significant differences (P < 0.01) exist between the ogogoro and the commercial alcoholic drink. This research manuscript highlights the potential of traditional methods for possible adaptation in industrial production of high alcoholic drinks in the Nigerian environment.
Production of Taxol from Phyllosticta spinarum, an endophytic fungus of Cupressus sp.

Taxol production during the cultivation on a modified liquid and potato dextrose broth medium was indicated for the first time to occur in Phyllosticta spinarum, an endophytic fungus isolated from the needles of Cupressus sp. The presence of taxol in the fungal culture filtrate was confirmed by chromatographic and spectroscopic methods of analysis. The amount of taxol produced by this fungus was quantified by high performance liquid chromatography. The maximum amount of taxol production was obtained in this fungus when grown on M1D medium (235 μg/L) followed by PDB medium (125 μg/L). The results indicate that P. spinarum is an excellent candidate for taxol production. The production rate was 4.7 × 103‐fold higher than that found in the culture broth of an earlier reported fungus, Taxomyces andreanae. The fungal taxol extracted also showed a strong cytotoxic activity in the in vitro culture of human cancer cells tested in an apoptotic assay.
EFFECT OF BIOINOCULANTS AND FYM ON GROWTH, YIELD AND QUALITY OF SOYBEAN (Glycine max) UNDER RAINFED CONDITIONS OF KASHMIR VALLEY

A field experiment was conducted during kharif seasons of 2004 and 2005 to evaluate the effects of bioinoculants and farmyard manure on performance of rainfed soybean. Sole or dual inoculation of biofertilizers, application of FYM with or without biofertilizers and recommended dose of fertilizer significantly increased plant growth, grain and biological yield, total N, P and K uptake and quality of soybean over control. Application of recommended dose of fertilizer showed markedly higher growth parameters, grain and biological yield, total N, P and K uptake and quality of soybean over rest of the treatments but remain at par with Rhizobium+Azotobacter+PSB+FYM @ 5 t/ha and Rhizobium+PSB+FYM @ 5 t/ha. Among the treatments, maximum oil content in grain, oil yield and protein content and protein yield was recorded with the application of Rhizobium+Azotobacter+PSB+FYM @ 5 t/ha followed by recommended dose of fertilizer and the magnitude of increases were to the tune of 6.9, 9.7, 9.9 and 9.6% over control, respectively.
Avaliação da estabilidade oxidativa do óleo bruto de açaí ( Euterpe oleracea ) na presença de compostos fenólicos puros ou de extratos vegetais amazônicos

A final 241 µM of ascorbyl palmitate and 555 µM of the following antioxidants separately: BHA, myricetin and quercetin standards, and extracts of Byrsonima crassifolia, Inga edulis or Euterpe oleracea, were added to crude acai oil and submitted to the oxidation process at 60 oC for 11 days. Among the antioxidants used, only the myricetin standard showed the ability to defer the oxidation process until the third day of treatment. B. crassifolia, I. edulis and E. oleracea extracts showed no preventive capacity against the oxidation process, despite their high concentration phenolic compounds and antioxidant activities.
Measurement of MAST edge ion temperatures and velocities

A novel experimental method using gas puffing of neutrals to stimulate charge exchange emission has been developed to measure ion temperatures and toroidal rotation velocities in the edge of MAST. This uses cold deuterium gas puffing as the source of neutrals in place of the more usual method of donation from neutral beams. A pre-existing spectroscopy system with 60 toroidal chords with spatial resolution of 1.5 mm and temporal resolution of 10 ms was adopted for this purpose. The C6+(n = 8 → 7) transition at 5290.5 A was identified as the optimal emission line, while a resonance in the cross section between the D0(n = 2) and C6+(n = 8) energy levels makes the measurement feasible. In order to assess the potential of this measurement method a model of the expected performance of the system was created. All important processes in the edge regime were identified and density profiles of electrons, carbon ions and deuterium neutrals were modelled. These were combined to produce a prediction of performance. The spectrum observed was complicated by molecular deuterium emission and a fitting routine to this complex data was developed and benchmarked. Correction factors were also identified and calculated for the emission line. System improvements were made including a new bandpass filter, gas valve and camera. Analysis of the measured intensity profiles showed a good response to gas puffing and toroidal velocity and ion temperature results are presented. A large reverse shear in the toroidal rotation is observed close to the separatrix in normal operation, but not in counter-rotation experiments. This is attributed to parallel Pfirsch-Schluter flow. The ion temperature results display a large difference between ion and electron temperature in the pedestal region in many H-mode discharges. This is linked to the collisionality of the ions such that flux surface coupling in the banana regime leads to small ion gradients.
Model Calculations about the Influence of Protic Environments on the Alkylation Step of Epoxide, Aziridine, and Thiirane Based Cysteine Protease Inhibitors

Cysteine proteases play pivotal roles in many diseases, making them attractive targets for the development of new drugs. Prominent lead structures for irreversible inhibitors of these enzymes are peptides and peptidomimetics containing the three-membered heterocycles epoxide, aziridine, or thiirane as electrophilic warheads. Until now, no systematic study has been performed to analyze the inherent different inhibition potencies of the three inhibitor types (epoxide, aziridine, thiirane) as well as their different inhibition behavior in dependence of the environment (e.g., pH dependency of inhibition). This is the goal of the present study. By analyzing the computed energy profiles of appropriate model reactions, we investigate to what extent a decreasing pH value changes the mechanisms, the thermodynamics, and kinetics of the irreversible inhibition step. Besides the energies, changes in the geometrical arrangements of the systems are also studied. Additionally, possible influences of entropy effects are .
Wavelengths, Transition Probabilities, and Energy Levels for the Spectra of Cesium (CsI–CsLV)

Energy level values, with designations and uncertainties, have been compiled for the spectra of the neutral atom and all positive ions of cesium (Z=55). Transition wavelengths with classifications, intensities, and transition probabilities are also tabulated. In addition, ground states, ionization energies, and hyperfine structure constants are listed. For most ionization stages experimental data are available; however, for those for which only theoretical calculations or fitted values exist, these are reported. There are a few ionization stages for which only a calculated ionization potential is available.
Analysis of Free Fatty-acids, Fusel Alcohols, and Esters in Beer - An Alternative To Cs2 Extraction

Beer flavor compounds of routine interest were analyzed by gas chromatography using either direct headspace injection or solvent extraction. The headspace chromatographic method described here makes it possible to analyze dimethyl sulfide, ethyl acetate, propanol, isobutanol, isoamyl acetate, isoamyl and amyl alcohols, and less volatile compounds such as ethyl caproate (168-degrees-C) and ethyl caprylate (208-degrees-C) in less than 20 min. Two calibration methods are described: daily calibration or the use of an internal reference beer system, which considerably simplifies the calibration procedure for long-term use. Although rapid and accurate, headspace analysis discriminates against the less volatile compounds. A complementary chromatographic method, both quick and simple, was designed to assay amounts of caproic, caprylic, and capric acids; beta-phenylethanol; and beta-phenylethylacetate in fermenting wort and beer. In combination with headspace analysis, this method using hexanol as the extracting solvent yielded beer aroma profiles similar to those obtained with the carcinogenic solvent CS2. Repeatability of the two solvent extraction procedures was studied by replicating the analyses. The combined techniques were used to investigate relationships between flavor compounds and their formation in 48 lager beers.
Rheology of organoclay nanocomposites: Effects of polymer matrix/organoclay compatibility and the gallery distance of organoclay

The linear dynamic viscoelasticity, and transient and intermittent shear flows of organoclay nanocomposites, which were prepared with poly(ethylene-ran-vinyl acetate) (EVA), poly(ethylene-ran-vinyl alcohol) having 53 mol % vinyl alcohol (EVOH-53), or poly(ethylene-ran-vinyl acetate-ran-vinyl alcohol) having 5 mol % vinyl alcohol (EVAOH-5) were investigated. For the study, two organoclays (Southern Clay Products) were employed: (i) Cloisite 30B (having the gallery distance of 1.85 nm) treated with a surfactant (MT2EtOH) containing tallow, quaternary ammonium chloride, and hydroxyl groups and (ii) Cloisite 15A (having the gallery distance of 3.15 nm) treated with a surfactant (2M2HT) containing hydrogenated tallow, quaternary ammonium chloride but no hydroxyl group. Thus, a total of six nanocomposites were prepared by melt blending using a Brabender mixer. Before taking rheological measurements, the nanocomposites were characterized using X-ray diffraction (XRD) and transmission electron microscopy (TEM).
The Ame2012 atomic mass evaluation

This paper is the first of two articles (Part I and Part II) that presents the results of the new atomic mass evaluation, Ame2012. It includes complete information on the experimental input data (including not used and rejected ones), as well as details on the evaluation procedures used to derive the tables with recommended values given in the second part. This article describes the evaluation philosophy and procedures that were implemented in the selection of specific nuclear reaction, decay and mass-spectrometer results. These input values were entered in the least-squares adjustment procedure for determining the best values for the atomic masses and their uncertainties. Calculation procedures and particularities of the Ame are then described. All accepted and rejected data, including outweighed ones, are presented in a tabular format and compared with the adjusted values (obtained using the adjustment procedure). Differences with the previous Ame2003 evaluation are also discussed and specific information is presented for several cases that may be of interest to various Ame users. The second Ame2012 article, the last one in this issue, gives a table with recommended values of atomic masses, as well as tables and graphs of derived quantities, along with the list of references used in both this Ame2012 evaluation and the Nubase2012 one (the first paper in this issue).
Biological Activities of Pereskia bleo Extracts

The aim of this study is to screen the hexane, dicholoromethane, ethyl acetate and methanol extracts of Pereskia bleo (PB) for their antibacterial, anti-oxidant and anti-cancer properties using disc diffusion method, DPPH assay and MTT cytotoxicity test, respectively. It is found that hexane and methanol extracts showed highly and moderately, respectively, considerable antibacterial activity towards two Gram-negative bacteria, P. aeruginosa 60690 and S. choleraesuis. Ethyl acetate extract showed a week narrow spectrum activity (= 35% of streptomycin activity). The highest antibacterial activity on MRSA is obtained by DCM extract. Hexane extract was the most effective DPPH radical scavenger (37.55%). Ethyl acetate and DCM extracts were less effective free radical scavenger (16.1%). None of the extracts were cytotoxic significantly towards MCF-7, HT-29 and CEM-SS cell lines after 72 h incubation time (IC50 > 30 μg mL-1). It could be concluded that antibacterial activity of P. bleo is the most promising biological activity attributed to this plant.
New insights into the fragility dilemma in liquids

A compilation of data for small molecule organic, polymeric, and inorganic glass-forming liquids shows that the original expectation, that there be a positive correlation between the thermodynamic measure of fragility Cpl/Cpg (or Cpl/Cpc) and the dynamic fragility index m, is not generally true. The results are consistent with three classes of behavior: (1) a decrease in m with increasing Cpl/Cpg for the polymeric glass formers; (2) a nearly constant value of m independent of Cpl/Cpc for small molecule organics and hydrogen bonding small molecules; (3) an increasing value of m with increasing Cpl/Cpc for inorganic glass formers as originally considered by Angell.
Antioxidant activity of aqueous and ethanolic extracts of Crocus sativus L. stigma and its bioactive constituents, crocin and safranal

The antioxidant activity of aqueous and ethanol extracts of saffron (Crocus sativus L.) stigma and its constituents, crocin and safranal were evaluated using deoxyribose, erythrocyte membrane lipid peroxidation and liver microsomal non-enzymatic lipid peroxidation methods in vitro. The aqueous and ethanolic extracts in different concentrations (10, 100, 250, 500 and 1000 µg/ml), crocin and safranal at 0.1, 0.5, 1 and 2 mM were tested. Results showed that test compounds could diminish the extent of MDA generation in three methods (P 0.05). Crocin the main carotenoid in saffron extracts probably and relatively safranal may have an important role in antioxidant properties of the extracts.
Analysis of Sol-Gel Encapsulated Aggregate-Prone Peptides by Circular Dichroism

ANALYSIS OF SOL-GEL ENCAPSULATED AGGREGATE-PRONE PEPTI DES BY CIRCULAR DICHROISM by Nathan Birtwhistle Protein aggregation has been linked to many debilitating neurological diseases . In each case, a specific protein is thought to have a region of intrinsically disorde red structure that seeds the aggregation. Highly cooperative in nature, protein aggre gation is difficult to investigate. The current study aims to characterize two aggreg ation-prone peptides involved in Huntington’s disease, polyglutamine (polyQ, D 2 15K2), and Alzheimer’s disease, amyloid-beta (A β). A protocol was developed to encapsulate the peptides by the sol-gel technique. Generated from a liquid state, the silica mat rix is presumed to isolate the soluble peptide, preventing aggregation. In addition, the porosity of the glass allows the solvent conditions to be altered. The peptides were charac terized by circular dichroism spectroscopy (CD). In solution, both peptides were most aggregation-prone when they contained the least amount of secondary structure. Encapsulated polyQ showed unique pH-dependent spectra not seen in solution. A β was able to take on both a random coil and an apparent beta structure in 5% hexafluoroisopropanol (HFIP), depending on the prior solvent, indicating two semi-stabl e states of similar energy. The results for both peptides show that (1) the encapsul ated peptides can adopt a significant amount of helical secondary structure, (2) the secondary structure can be altered by varying the solution, temperature, and pH, and (3) most changes in structure appear to be reversible. These results are consistent with the absence of aggregation in the encapsulated samples. v ACKNOWLEDGEMENTS I wish to thank Dr. Daryl Eggers, my research advisor, for all his support, guidance, and faith in my work. My gratitude goes to my graduate committee, Dr . Elaine Collins and Dr. Joseph Becker, for their much-valued feedback. I would also like to acknowledge the members of my family and my friends for their unceasing support a nd encouragement. This work was funded by the NIH through an MBRSSCORE grant to DKE (#S06 GM008192).
A Monte Carlo Study of Surface Reconstruction in (100) and (111) Diamond Surfaces and Nanodiamond

A Monte-Carlo (MC) study of the surface reconstruction and relaxation of the diamond (100) and (111) surfaces is presented. Surface reconstruction events have been simulated using as empirical 2+3 body potential fitted to ab initio data. MC simulations are first performed on thick diamond slabs with (100) and (111) surfaces in order to evaluate the quality of the potential. The results obtained are then compared to those obtained using computational methods and experimental results. Reconstruction results for nanodiamond crystals with (100) surfaces of sizes ranging from 0.5 to 2 nm are then presented and discussed.
Catalytic Friedel-Crafts Acylation of Aromatic Compounds†

For the synthesis of aryl ketones from aromatic compounds and acid chlorides or anhydrides at least one equivalent of Friedel-Crafts catalyst is required. Highly activated arenes such as mesitylene or anisole may be acylated also with strong Bronsted acids, though in poor yields.
Mathematical Expression of Slag-Metal Reactions in Steelmaking Process by Quadratic Formalism Based on the Regular Solution Model

During the past three decades many theoretical treatments have been developed to predict the thermodynamic properties of silicate melts. In this paper, an attempt has been made to describe the slag-metal reactions in steelmaking process quantitatively by the relation of quadratic formalism based on the regular solution model. The approximate validity of the model was quite satisfactory to formulate the reactions of the oxygen distribution, the ferrous-ferric iron equilibrium, the manganese distribution, the phosphorus distribution and the hydroxyl capacity. The prediction of activities of components in FetO-CaO-SiO2 and FetO-MnO-SiO2 ternaries are also in good agreement with the measurements.
Influence of polymer formation on the angular dependence of reactive ion beam etching

The decreasing dimensions and increasing complexity of very large scale integrated circuits will also result in a more complex topography. There will be an increasing demand for simulation programs in order to accurately predict the topography during, e.g., dry etching. Such simulation programs need information about the angular dependence of the etch rate of the used etch process. The angular dependence can be measured for every specific etch process and the results can be used as input data for the simulation program. A general knowledge of the angular dependence may contribute substantially to the development of future simulation programs. The angular dependence of the etch rate has been studied for Si3N4 using a Kaufman type ion beam source and CHF3+O2 as processing gas mixture. The experimental results confirm that the formation of a polymer layer plays an important role for the angular dependence of the etch rate in the case of Si3N4. We have found that it is possible to change the angular dependenc.
Biodegradation characteristics of pharmaceutical substances by whole fungal culture Trametes versicolor and its laccase.

The degradation of 10 selected pharmaceutically active compounds (PhACs) by whole fungal culture Trametes versicolor, culture filtrates and commercial laccase preparation was conducted. Complete removal of diclofenac (DCF), naproxen (NPX), indomethacin (IDM), ibuprofen (IBP), and fenoprofen (FEP) and partial degradation of other selected PhACs were observed after 48 hours of incubation with the 7-day-old liquid fungal culture both in the presence and absence of ABTS (2,2'-azino-bis(3-ethyl-benzothiazoline-6-sulfonic acid)) as a laccase-mediator. The catalytic activity of laccase in the degradation of selected PhACs was examined for both crude and commercial extracellular laccase preparations. The results showed that laccase preferentially removed DCF, NPX and IDM among the target PhACs removed by the whole fungal culture. Intracellular enzymes may be involved in the degradation of ketoprofen (KEP), clofibric acid (CA), carbamazepine (CBZ), propyphenazone (PPZ), fenoprofen (FEP) and gemfibrozil (GFZ). The removal of most selected PhACs was increased with the increase in laccase activity. The presence of redox mediators such as ABTS and HBT (1-hyroxybenzotriazole) promoted the degradation of selected PhACs, in which complete removal of DCF, NPX and IDM was observed after 3 hours of incubation with laccase activity (2000 U/L) in the presence of ABTS/HBT. The degradation spectrum by laccase for ionic PhACs with nitrogen-containing structure was quite different from that of the activated sludge process.
Structurally Diverse Manganese(II)–Diclofenac Complexes Showing Enhanced Antioxidant Activity and Affinity to Serum Albumins in Comparison to Sodium Diclofenac­

The interactions of MnII ions with the nonsteroidal anti-inflammatory drug sodium diclofenac in the presence of 1,10-phenanthroline and 2,2′-dipyridylamine lead to the formation of the trinuclear [Mn3(diclofenac)6(1,10-phenanthroline)2(MeOH)] (1) and the mononuclear [Mn(diclofenac)2(2,2′-dipyridylamine)] (2), respectively, which have been characterized by X-ray crystallography. Three different coordination modes of the diclofenac ligands exist in 1, whereas the bidentate chelating mode is observed in 2. In the initial evaluation of their biological properties and potential applications, the complexes exhibited good binding propensity to human or bovine serum albumin proteins and have relatively high binding constants. The ability of the compounds to scavenge 1,1-diphenylpicrylhydrazyl, 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid), and hydroxyl radicals was evaluated, and 1 was the most-effective scavenger among 1, 2, and sodium diclofenac.
Measurements of the Speed of Sound and Density of Aqueous Solutions of the First-Row Transition Metal Halides. 3. Apparent Molar Compressibilities and Volumes of Aqueous CoI2 and NiI2 within the Temperature Range 291.15 K to 297.15 K

The densities and speeds of sound in aqueous solutions of CoI2 and NiI2 were measured at concentrations from (0.1 to 1.4) mol·kg-1 and temperatures from (291.15 to 297.15) K. The adiabatic compressibility coefficients, κS, apparent molar volumes, VΦ, and adiabatic compressibilities, KS,Φ, were determined. The corresponding limiting apparent molar quantities were found by extrapolation to infinite dilution. The measurement results were compared with those obtained previously for other copper and nickel halides.