Miracle-dz/UniFAR-FTUs huggingface dataset:
Time-of-flight secondary ion mass spectrometry (ToF-SIMS) analysis of the bleaching of keratin fibres and the application of cationic alkyl protein softeners to bleached cashmere

Studies using ToF-SIMS have demonstrated that the 18-methyleicosanoic acid (18-MEA) bound to the fibre, via a thioester linkage, is the major lipid present at keratin fibre surfaces. Relatively higher levels of eicosanoic acid were detected by ToF-SIMS than has been observed by wet chemical analysis. Hydrogen peroxide bleaching of keratin fibres cleaves the 18-MEA, the level of loss being related to the severity of oxidative attack. The adsorption of a wetting agent, nonyl phenol ethoxylate (NPE-8), onto the fibre occurs during bleaching with preferential adsorption of the more hydrophobic short ethoxymer species observed. Characterization of protein softeners indicated complex ToF-SIMS spectra, with the surface analysis data agreeing with the wet chemical bulk analysis. Surface analysis of the 'softened' cashmere indicated that the cationic alkyl protein softeners are highly substantive and that enrichment of the more hydrophobic softener components has occurred. A distribution model for the cationic protein softener over the anionic fibre surface has been proposed.
MODIFICATION OF THE ALKALINE PERMANGANATE METHOD FOR ASSESSING THE AVAILABILITY OF SOIL NITROGEN IN UPLAND SOILS

The alkaline permanganate digestion method has been widely used for assessing the available nitrogen pool in soils. We report that simple laboratory experiments have shown that the standard method does not include nitrate and nitrite, but that a simple modification, involving the use of Devarda's alloy, allows inclusion of nitrate and nitrite. This modification is desirable if the method is to be used for assessing available nitrogen in tropical upland soils that experience pronounced wet and dry seasons. Results with soil on our experimental farm showed that the nitrate content of the soil contributed 10 to 40 percent of the available nitrogen assessed by the modified method.
Chemical composition, antioxidative and antimicrobial activity of essential oil Ocimum sanctum L.

Ocimum sanctum L. (Lamiaceae) sin. Ocimum tenuiflorum L. or Tulsi basil is a plant originating from tropical and subtropical areas of India. It is used in both the traditional and official medicine in India. Tulsi is a type of basil that is insufficiently explored and studied in Europe. The goal of this paper is to determine the chemical composition, antioxidative, and antimicrobial activity of the essential oil Ocimum sanctum L. grown in Serbia. The quantity of essential oil in 100 g of herb (v/w) is 0.68%, with 41 components identified in the tested essential oil. The most represented chemical group are sesquiturpene hydrocarbonates with 80.47%. Other groups were much less represented. Sesquiturpene hydrocarbonate β-cariophyllene is a predominant component in the essential oil with 63.80%. The quantity of tested essential oil needed to achieve 50% of inhibition of DPPH radicals is 0.35 μg/ml, and it has high potential to neutralize free radicals. The essential oil exhibited antibacterial activity to all tested strains of bacteria, both Gram-positive and Gram-negative. It affected all strains in an inhibitory way in the interval 0.34-41.50 μl/ml, and in a bactericide way within the range 22.50-124.5 μl/ml. The most sensitive strains of bacteria are Salmonella typhimurium and Escherichia coli, while Listeria monocytogenes and Enterococus faecalis showed greatest resistance. The essential oil exhibited antifugal activity on all tested fungi. It affected all tested fungi in an inhibitory way in the interval 4.42-8.83 μl/ml, and in a microbicide way within the range 10.00-50.00 μl/ml. The most sensitive fungi are: Aspergillus ochraceus, Penicillium ochrochloron and Penicilium funiculosum, while the most resistent one is Aspergillus niger. The tested basil essential oil Ocimum sanctum demonstrated significant antioxidative and antimicrobial effect and may be used as a raw material in food, pharmaceutical and chemical industries.
Extraction and use of correlated integrated intensities with powder diffraction data

Abstract The transformation of a powder diffraction profile into a set of correlated integrated intensities allows crystallographic calculations to be performed without modelling raw diffractometer counts. By carrying out this transformation it is possible to preserve the information about peak overlap without needing to retain the multitude of experimental details and description of the peak shape function. An implementation is described which allows problems of significant size to be tackled. Least squares refinement, issues of data quality and the generation and importance of free R-factors are discussed.
Hydromechanical Processes in Freezing Soils

The study of freezing in soils has benefited immensely from analogies with physical processes that take place within the unsaturated zone. The surface energies and wetting interactions that produce differences in pressure between the pore‐filling phases cause a qualitatively similar saturation dependence on geometrical characteristics, such as the pore size distribution. The ability of solid ice surfaces to support shear tractions contrasts with the fluidity of air, however, and the limited need for transport on solidification is notably different from the wholesale displacement of gas and liquid volumes that is necessary to change saturation levels in the vadose zone. This brief review outlines the main points of common ground and some of the essential differences that separate partially frozen and unsaturated soils. Particular attention is paid to an illustration of the ice and liquid saturation behavior in a two‐dimensional model porous medium, both in a pure water system and with solutes present at a specified (bulk) concentration relative to the total mass of pore constituents. A derivation is developed for the net thermomolecular force exerted by sediment particles on an ice lens, and the model soil parameters are used to examine how the colligative effects of impurities modify the loads that can be supported in this way. The focus of this study is on describing and quantifying the physical interactions that underlie the vast range of hydro‐mechanical processes in freezing soils.
PROCESSES OF HUMUS FORMATION AND TRANSFORMATION IN SOILS OF THE CANADIAN GREAT PLAINS

Summary A study of the A horizons of cultivated soils from Saskatchewan, Canada showed that the organic carbon contents were in the sequence semi-arid Dark Brown soils (1.7 per cent), < Black soils (2.55–2.8 per cent), < sub-humid Dark Gray soils (4.5 per cent). The relative proportions of humic acids and the ratios of humic acid: fulvic acid increased in a similar sequence. There were accompanying increases in extinction values at 280 nm, and in levels of nonhydrolyzable nitrogen suggesting more extensive polycondensation of humic materials. These observations are discussed in terms of a working hypothesis for humus formation and transformations, that gives particular emphasis to the soil environment and to interactions between organic and inorganic components.
Kinetic Study of Curing Phenol-Formaldehyde/Tannin-Formaldehyde Composite Resins

This work presents a study on the uses of tannin-formadehyde derivative into phenolic resins. Eucalyptus tannins (T) were reacted with formaldehyde to form tannin-formaldehyde resin (TF). Then this derivative was used to prepare tannin-formaldehyde/phenol-formaldehyde resins (TFPF) at 20 and 40 %w/w. The kinetic values of thermal curing of Phenol-formaldehyde (PF), tannin-formaldehyde and tannin-formaldehyde/phenol-formaldehyde resins (TFPF) at 20 and 40 wt% from TF were studied by monitoring the weight changes which occurred in the samples weight during thermosetting process at four temperature (160°C, 180°C, 200°C and 220°C). The total evolved condensation products from curing reactions were about 32% - 36% per sample weight, and the rate of curing reaction constants was ranged between 0.163 %wt·min-1 at 160°C and 0.50 %wt·min-1 at 220°C. The path of TFPF curing and kinetic values indicated that these resins could be cured with the behavior and velocity comparable to that of PF. The activation energy of TFPF cross-linking was higher than that of PF. Increasing TF level to 20% and 40% into PF can reduce the amount of PF curing reactions density and weight loss percentage. The global kinetic properties showed that the TF participated in the thermoset network formation with acceptable activity and performance. The general results of this paper show that the TF is a suitable alternative material for partially replacement into PF resin.
Studies of Atmospherically Relevant Reactions Using Differentially Pumped Mass Spectrometer and Fourier Transform Infrared Spectroscopy

ABSTRACT This article describes recent studies of atmospherically relevant reactions using spectroscopic techniques by our group at the Wadsworth Center. Heterogeneous reactions of SO2 with either HOBr or HOCl on ice have been studied using a coated-wall flow reactor coupled with differentially pumped quadrupole mass spectrometer, and the reaction of NO2+HI has been investigated using Fourier transform infrared spectroscopy (FTIR). Reaction probabilities or rate constants have been determined at relevant atmospheric temperatures. Specular reflection-absorption infrared spectroscopy and the temperature programmed desorption technique were employed to study the adsorption of oxalic acid on a Cu surface at 175 K. Reflection-absorption infrared spectroscopy showed that oxalic acid is molecularly adsorbed on the Cu surface. The results obtained from these studies provide a better understanding of atmospheric reactions at a molecular level and enable an assessment of the relative importance of the reactions in the atmosphere.
Synthesis and Properties of CoO2, the x = 0 End Member of the LixCoO2 and NaxCoO2 Systems.

We report here the synthesis of single-phase bulk samples of CoO2, the x = 0 end member of the AxCoO2 systems (A = Li, Na), from a pristine LiCoO2 sample using an electrochemical technique to completely de-intercalate lithium. Thus, synthesized CoO2 samples were found to be oxygen-stoichiometric and possess a crystal structure consisting of stacked triangular-lattice CoO2 layers only. The magnetic susceptibility of the CoO2 sample was revealed to be relatively large in its initial value and then level off as the temperature increases, suggesting that CoO2 is a Pauli-paramagnetic metal with itinerant electrons.
FACTORS AFFECTING DEMAND FOR REAL MONEY AND INTERNATIONAL CAPITAL MOVEMENT IN PAKISTAN: AN ANALYSIS

The concept of monetary policy is based on the money demand function; therefore, to shed light on Pakistan’s monetary policy, this study investigates the factors that influence demand for real money in the country. The data for this research have been taken from world indicators for the period of 19602016. The present research examines the influence of real returns and down grading of domestic money in Pakistan. Nevertheless, the demand for real money is highly influenced by the international interest rate. The rejection or acceptance of the log form is based on the non-linearity test. This test shows acceptance of the simple log form at the 1% level. Moreover, the normality and stability of the model in Pakistan are verified by the ARCH, LM, cumulative sum (CUSUM and CUSUMSQ) tests. Furthermore, the ARDL approach is used to find associations between the dependent variables and regressors. The findings show that there is a long-run relationship between money demand and the regressors. JEL CLASSIFICATION: B4; C41; E10.
Picosecond Dynamics of Colloidal Gold Nanoparticles

Colloidal gold nanoparticles with an average radius of 15 nm have a surface plasmon absorption band at 530 nm. Excitation by laser pulses of 450 fs duration, and wavelength of 600 or 380 nm “bleached” the plasmon band and produced a transient absorption at the wings of the “bleach” spectrum. The transient absorption was found to have a similar temporal behavior at different wavelengths. Analysis of their temporal behavior showed two time constants: 2.5 ps, and a slower component of >50 ps. Laser excitation close to the plasmon band at 600 nm leads to the formation of “hot” non-Fermi electronic distribution within the colloidal particles. Transient absorption from these “hot” electrons led to different absorptions from that of the plasmon absorption of “cold” electrons. The “hot” electrons relax via electron−phonon coupling in 2.5 ps, and the phonon−phonon relaxation of the lattice occurs in >50 ps. At 380 nm excitation, the amplitude of the blue wing becomes smaller, and the slow component becomes longer.
Fluid Mechanics of Multilayer Slide Coating

Multilayer slide coating provides the opportunity to coat in one pass superimposed yet distinct films for a very wide range of applications including products such as photovoltaic cells, pharmaceutical drug release substrates, polymer electrolyte membrane fuel cells, crystal display optical films and many others. Although apparently simple, it is difficult to predict the thicknesses of the films formed on the slide. This is because the flow exiting the slots form banks of fluids which interact with the flow arriving from the slots above. An example of flow profile exiting from a slot is shown in Fig. 1 (slot opening extends from 0 to 7 mm). Clearly, in cases of flow rates > 4.44 cm s, the flow arriving from the slot above will have to flow over the ‘hump’. Moreover, these banks of fluid that form are not uniform they exhibit recirculation flow regions (see Fig. 2) and these will be detrimental to the stability of the flow, i.e. the formation of ribs on the top surface and ondulations at the interace boundaries of the layers. Both of these features make the fluid mechanics of multilayer slide coating exceedingly complex. In this paper, we provide new insight, following from an analysis of the experimental data to inform future directions in the analysis of this type of flows.
Salt effect in the solubility of hydrogen in n-alcohols at pressures up to 10 MPa and temperatures up to 498.15 K

Gas-liquid solubility of hydrogen in methanol and ethanol systems with electrolytes was studied in the temperature range from 305.15 K to 498.15 K and pressures from 4 to 10 MPa. The experimental method used was the Total Pressure Method, which eliminates sampling and analysis of the phases, determining their composition at equilibrium using the following experimental data: moles of solute and solvent in the system; pressure, temperature and volume of the system at equilibrium; together with thermodynamic equations for fluid-phase equilibria. The salts used were lithium chloride and potassium acetate. The solubility of hydrogen increases with increasing temperature and pressure and the presence of salts causes a decrease in the solubility of hydrogen, when compared with the results of systems without salts, characterizing a "salting-out" effect, which is greater in conditions of lower temperature and pressure, specially for potassium acetate.
Theoretical Study on Electronic and Charge Transfer Properties of Oligo[8]thiophene and Its Circular, Hooped, and Helical Derivatives

The novel linear, circular, hooped, and helical molecules based on oligo[8]thiophene were theoretically studied for the applications of charge transfer devices. To investigate the influence of topology for oligo[8]thiophene derivatives, the geometry structures, frontier molecular orbital (FMO) energies, charge transport properties, and stability property were predicted by density functional theory methods. The calculated results reported herein show that the oligo[8]thiophene derivative with linear structure has smaller energy gap, and fused oligo[8]thiophene derivative with circular structure has the smallest reorganization energy among the designed molecules. We have also studied the stability properties of the designed molecules, and oligo[8]thiophene derivatives are more stable than the fused oligo[8]thiophene derivatives.
Syntheses, crystal structures, and catalysis by polymeric dioxomolybdenum(VI) complexes with similar (iso)nicotinohydrazones

Polymeric dioxomolybdenum(VI) complexes, [MoO2L]n (L = L1 = N′-(2-hydroxybenzylidene)nicotinohydrazide for 1, L = L2 = N′-(2-hydroxy-5-methoxybenzylidene)isonicotinohydrazide for 2), were prepared and characterized by physico-chemical, spectroscopic methods, and single-crystal X-ray determination. Complex 1 crystallizes in the orthorhombic space group P212121 with a = 7.6568(4), b = 11.6315(7), c = 15.2211(9) Å, V = 1355.59(13) Å3, Z = 4, R 1 = 0.0181, wR 2 = 0.0464, and S = 1.097. Complex 2 crystallizes in the monoclinic space group P2 1 /n with a = 11.2516(6), b = 11.8134(7), c = 12.4371(6) Å, β = 116.2210(10)°, V = 1483.02(14) Å3, Z = 4, R 1 = 0.0399, wR 2 = 0.0874, and S = 1.096. X-ray analysis indicates that Mo in each complex is octahedral with two oxo groups and N2O2 donor set of the nicotinohydrazone or isonicotinohydrazone. The complexes are efficient catalysts for oxidation of olefins.
The evaporation of ice spheres and ice crystals

The rates of evaporation of ice spheres, 03-18 mm radius, have been measured by direct weighing in air streams of 25-100 cm sec-1 at -3°C and -12°C and over a range of Reynolds numbers of 10-200. The experimental results may be represented in terms of heat and mass transfer coefficients of the form (Nu) = 188 + 066 (Pr)1/3 (Re)1/2 and (Sh) = 188 + 066 (Sc)1/3 (Re)1/2 where (Nu), (Pr), (Sh), (Sc) and (Re) are respectively the Nusselt, Prandtl, Sherwood, Schmidt and Reynolds numbers, provided that the diffusion coefficients of water vapour in air are about 7% lower than those given in the International Critical Tables. These results are consistent with those quoted by some other workers for evaporating water drops. Some measurements on snow crystals in the form of hexagonal plates and dendritic stellar crystals reveal the influence of geometrical shape on their rates of evaporation.
Redetermination of the crystal structure of benzyltriethylammoniumchloride monohydrate at 200 K – localization of hydrogen atoms, C13H24ClNO

Abstract C13H24ClNO, triclinic, P1̅ (no. 2), a = 8.1836(2) Å, b = 8.4974(2) Å, c = 10.8493(3) Å, α = 82.291(1)°, β = 79.191(1)°, γ = 69.961(1)°, V = 694.2 Å3, Z = 2, Rgt(F) = 0.0305, wRref(F2) = 0.0876, T = 200 K.
Dielectric investigations in the nematic and hexatic smectic B phases of 4-hexyl-4′-[2-(4-isothiocyanatophenyl)ethyl]-1,1′-biphenyl

Temperature-dependent dielectric characterization of 4-hexyl-4′-[2-(4-isothiocyanatophenyl)ethyl]-1,1′-biphenyl (HIEB), which exhibits smectic B and nematic phases, has been carried out over the frequency range of 1 Hz to 10 MHz for homeotropic and planar alignment of sample molecules. This compound shows positive dielectric anisotropy (Δε = ε ∥ − ε ⊥ > 0) in the nematic (N) phase. One mode of dielectric relaxation showing Arrhenius behaviour has been detected in the hexatic smectic B (SmB) phase. Various electrical parameters, namely, dielectric anisotropy, relaxation frequency and activation energy, have been determined in the N and SmB phases.
Effluent production from grass silages treated with additives and made in large‐scale bunker silos

Data from twenty experiments, conducted at ADAS Research Centres in England and Wales during 1986–92, were used to determine effluent production from additive-treated grass silages made in large-scale bunker silos. The additives compared were formic acid at 4·0 l t–1, rolled barley at 44·0 kg t–1, dried molassed sugar beet feed at 40·0 kg t–1 and liquid inoculants at 2·2 l t–1 together with a non-additive-treated control. The silages were made from herbage with an average dry-matter (DM) content of 177 (s.e. 3·8) g kg–1 and water-soluble carbohydrate content of 140 g kg–1 DM. Average silage toluene DM content was 213 (s.e. 3·8) g kg–1. The formic acid and sugar beet feed silages were both well fermented, whereas the other silages were less well fermented. Effluent produced was determined as either effluent production (l t–1 grass ensiled) during the 52-d period in which it was measured or peak flow (l h–1) during the first 2 d of ensilage. Compared with non-additive-treated silage, dried molassed sugar beet feed significantly reduced both effluent production (27%) and peak flow (36%). Formic acid significantly increased peak flow (51%), but had little effect upon effluent production, and significantly reduced effluent N and lactic acid content. Barley and inoculant treatment had no significant effect upon effluent production. In general, poor relationships were found between DM content and effluent production. Nevertheless for silages, except those treated with absorbents or formic acid, a significant (P < 0·001) negative relationship between silage effluent production (l t–1 grass ensiled) and the DM (g kg–1) content of the ensiled grass was found.
Localized Electronic States from Surface Hydroxyls and Polarons in TiO2(110)

Hydroxyls on a TiO2 surface and photoinduced e− polarons give rise to excess charges, the electronic structure of which is critical to the fundamental understanding of their role in the reactivity of surface absorbates and other photochemical processes. In this paper, we report on a DFT+U characterization of the electronic structure of one excess electron in bare and singly hydroxylated rutile (110) surfaces. The excess electron has the electronic structure of a small polaron with its spin density and associated lattice distortion localized around a single site. Calculations indicate that the most stable Ti trapping site in both bare and hydroxylated surfaces resides in the first subsurface layer under the Ti5c row. However, trapping energy differences between several Ti sites are within 0.2 eV, indicating that the Boltzmann population of these sites is significant at room temperature and that the excess electron will appear as fractionally occupying several sites. On the basis of earlier calculations, th.
FRACTIONATION OF HUMIC ACID BY GEL PERMEATION CHROMATOGRAPHY

Summary Humic acids from the L layer and B2hhorizons of a humus-iron podzol were fractionated by gel permeation chromatography. Elution of the gel column with distilled water adjusted to pH 7.5 gave a fractionation based on both gel permeation and adsorption chromatography. This procedure gave filtered products containing most of the organic nitrogen, and an absorbed fraction. The latter contained most of the components which gave benzene carboxylic acids on oxidation of the humic acid with dilute nitric acid.
Determinação direta de selênio em água de coco e em leite de coco utilizando espectrometria de absorção atômica com atomização eletrotérmica em forno de grafite

Selenium is both essential and toxic to man and animals, depending on the concentration and the ingested form. Most fruits and vegetables are poor sources of selenium, but coconut can be a good selenium source. Samples were suspended (1 + 4 v/v) in a mixture of tertiary amines soluble in water (10% v/v CFA-C). This simple sample treatment avoided contamination and decreased the analysis time. The standard additions method was adopted for quantification. The action of the autosampler was improved by the presence of the amines mixture in the suspension. A Varian model AA-800 atomic absorption spectrometer equipped with a graphite furnace and a GTA 100 autosampler was used for selenium determination in coconut water and coconut milk. Background correction was performed by means of the Zeeman effect. Pyrolytically coated graphite tubes were employed. Using Pd as chemical modifier, the pyrolysis and the atomization temperatures were set at 1400 and 2200oC, respectively. For six samples, the selenium concentration in coconut water varied from 6.5 to 21.0 mg L-1 and in coconut milk from 24.2 to 25.1 mg L-1. The accuracy of the proposed method was evaluated by an addition-recovery experiment and all recovered values are in the 99.5-102.3% range. The main advantage of the proposed method is that it can be directly applied without sample decomposition.