Miracle-dz/UniFAR-FTUs huggingface dataset:
XAFS study of the coordination and local relaxation around Co2+, Zn2+, Pb2+, and Ba2+ trace elements in calcite

Abstract Analysis of divalent Co, Zn, Pb, and Ba XAFS spectra of synthetic and natural calcite samples containing trace concentrations of these heavy metals confirms their substitution in the unique Ca site in octahedral coordination with varying degrees of local distortion. The existence of each trace metal at the single site in the bulk crystal is significant in view of previous studies showing that these trace elements are incorporated differentially at multiple, structurally distinct surface sites occurring in nonequivalent growth steps on calcite surfaces. The octahedral coordination for Ba is particularly noteworthy because of its large size (35% larger than host Ca) and the fact that it rarely exists as a major constituent with such a low coordination number. Analysis of the local distortion and relaxation around the impurities shows a nearly complete contraction of the structure around Co2+ and Zn2+. The Co-O and Zn-O first-shell distances are only slightly longer than in CoCO3 and ZnCO3, with a site compliance of ~80-90%. Displacements of higher shells relative to those in calcite decrease rapidly, but irregularly, over a short distance, and the relaxation may be largely confined within 6-7 Å of the impurity. The dilation around the large Pb2+ and Ba2+ ions in calcite also shows a high degree of site compliance (85-90%). Relaxation around Pb and Ba also appears to be restricted, but extending further for Ba than for Pb. The limited observations suggest that compliance of the octahedral site in calcite is larger than for the cation site in the rocksalt structure. The high compliance for the metal site in calcite may reflect the corner-sharing topology of the structure and is also probably the reason that calcite shows such a wide range of isovalent substitutions in nature. The findings also provide a direct indication of the local strain associated with a dilute substitutional solid solution.
Further study on the effectiveness of aqueous solutions in the hydrothermal synthesis of chalcopyrite

Chalcopyrite can be dissolved at the hotter end and recrystallized at the cooler end of a reaction vessel in the presence of certain solvents in the general range 400 degrees -450 degrees C. Chloride solutions are effective, particularly ammonium chloride. Syntheses may take place with NaHS and ammonium hydroxide.
The influence of unmalted barley on the oxidative stability of wort and beer

The aim of this study was to investigate the influences of unmalted barley on the brewing process and the quality of the resulting beer-like beverages, with the main focus on the oxidative stability, using traditional beer analyses, GC-MS for the determination of aging compounds and electron paramagnetic resonance spectroscopy to determine free radical activity. For the investigation, brews with different barley proportions and 75% barley brews with a colour malt addition, to compensate for a lower colour using barley, were produced. In general, it can be said that beers with a proportion of up to 50% barley achieved a comparable or higher extract yield and final attenuation owing to the combined effectiveness of the malt and microbial enzymes. Although all analytical values were within the normal range according to Methodensammlung der Mitteleuropaischen Brautechnischen Analysenkommission (MEBAK), a slight decrease in total polyphenols and free amino nitrogen content was observed. Also in response to higher barley portions, an increase of higher molecular weight proteins and β-glucan was detected. Barley is not exposed to heat and oxidative stress in the malting plant, which explains the lower values of the thiobarbituric acid index and colour as an indicator of Maillard reaction products in the resulting wort and beer. Additionally, the results demonstrate a slower increase of aging compounds during beer storage with increasing barley proportions. Furthermore, it was observed that higher barley proportions led to a better oxidative stability indicated by a lower radical generation (T450-value) in wort and an increasing beverage antioxidant index/endogenous antioxidative potential (BAX/EAP value) in the final beverage. The case of ‘barley beers’ showed that the positive effect of barley on the oxidative beer stability was greater than the negative effect of the addition of colour malt, to adjust the colour of a 100% malt beer. In sensory comparison with beer produced with 100% malt, the beers brewed with a barley proportion up to 50% showed a slight flavour preference and up to a 75% equivalent evaluation. Copyright © 2012 The Institute of Brewing & Distilling
New version of Monte Carlo expanded ensemble method for precise calculations of free energy difference

A new version of Monte Carlo (MC) expanded ensemble (EE) method is proposed for the calculations of free energy difference (FED) between two different systems with close values of the free energy. In order to check the method the FED between simple model systems (fluid of hard spheres and freely jointed polymer chain of hard spheres) was calculated. The free energy of the mentioned above systems was also calculated by a standard MC EE method in order to compare the results of two simulations. It was shown that the accuracy of a new algorithm is the same as of a standard one. At the same time new version of EE allows us to obtain FED between two systems having quite different structures, but similar free energies, during one simulation run.
Effect of Different Organic Fertilizers on Growth, Yield and Total Soluble Solid of the Onion (Allium cepa. L.) variety Baftaim-s

This study was conducted at the experimental farm of the College of Agricultural Studies, Sudan University of Sciences and Technology at Shambat with the objective of evaluating the impact of using different organic fertilizers(Compost Elshomokh, Compost Alkhaseeb, Compost Elkhyrat and Liquid Organic Fertilizer (OsaratEltabya)) on growth, yield and quality of onion (Baftaim cultivar) during the winter season of 2010/2011 and 2011/2012.The studied growth and yield parameters were number of leaves per plant,leaf length, bulb diameter, bulbTSS and bulb yield/ha. The results showed that plants dressed with organic fertilizers gave increases in number of leaves and leaf length compared to the control in both season. Compost Elshomokh gave the highest number of leaves per plant in both seasons. Compost Alkhaseeb recorded the highest leaf length in season one and compost Elshomokh gave the highest leaf length in season two. Addition of organic fertilizers affected bulb diameter positively and resulted in high percent of medium diameter bulbs from compost Elshomokh in season one and compost Alkhaseeb in season two . The study showed that application of organic fertilizer resulted in significant differences in bulb TSS in both seasons. Compost Elshomokh gave the highest bulb yield (19.4t/ha) in first season and Compost Alkhaseeb gave the best result (11.3 t/ha) in second season.
A comparative study of potent odorants in peanut, hazelnut, and pumpkin seed oils on the basis of aroma extract dilution analysis (AEDA) and gas chromatography‐olfactometry of headspace samples (GCOH)

Potent odorants in commercially processed peanut, hazelnut, and pumpkin seed oils were evaluated by the application of aroma extract dilution analysis (AEDA) and gas chromatography-olfactometry of headspace samples (GCOH). AEDA revealed 38, 28 and 27 odour-active compounds in peanut, hazelnut, and pumpkin seed oils, respectively. Fifteen odorants were present in all oils; two of them showed the highest flavour dilution factor (FD-factor): 2-ethyl-3,5-dimethylpyrazine and 2,3-diethyl-5-methylpyrazine. Application of GCOH led to the identification of 21, 24, and 24 odorants in peanut, hazelnut, and pumpkin seed oils, respectively. Nine of them were found in all oils: acetaldehyde, propanal, 2-methylpropanal, 2- and 3-methylbutanal, 2-ethyl-3,5-dimethylpyrazine, 2,3-diethyl-5-methylpyrazine, (E)-2-nonenal and vanillin. The following odorants appeared with relative high FD-factors in the headspace of a single oil: 1-penten-3-one in peanut, 5-methyl-(E)-2-hepten-4-one (Filbertone) in hazelnut, (Z)-4-heptenal and 3-ethyl-2,5-dimethylpyrazine in pumpkin seed oil. Vergleichende Untersuchung der potenten Geruchsstoffe von Erdnus-, Haselnus- und Kurbiskernolen auf der Basis von Aromaextrakt-Verdunnungsanalysen (AEVA) und Gaschromatographie-Olfaktometrie von Headspaceproben (GCOH) In kommerziell hergestellten Erdnus-, Haselnus- und Kurbiskernolen wurden potente Geruchsstoffe durch Anwendung von Aromaextrakt-Verdunnungsanalysen (AEVA) und Gaschromatographie-Olfaktometrie von Headspaceproben (GCOH) bestimmt. Die AEVA ergab 38, 28 und 27 geruchsaktive Verbindungen in Erdnus-, Haselnus- und Kurbiskernol. In allen Olen traten 15 Geruchsstoffe auf; davon zwei mit den hochsten Verdunnungsfaktoren: 2-Ethyl-3,5-dimethylpyrazin und 2,3-Diethyl-5-methylpyrazin. Die GCOH ergab 21, 24 und 24 Geruchsstoffe in Erdnus-, Haselnus- und Kurbiskernol; davon 9 in allen Olen: Acetaldehyd, Propanal, 2-Methylpropanal, 2- und 3-Methylbutanal, 2-Ethyl-3,5-dimethylpyrazin, (E)-2-Nonenal und Vanillin. Im Gasraum jeweils eines Oles wurden folgende Geruchsstoffe mit hohen Verdunnungsfaktoren gefunden: 1-Penten-3-on im Erdnusol, 5-Methyl-(E)-2-hepten-4-on (Filberton) im Haselnusol, (Z)-4-Heptenal und 3-Ethyl-2,5-dimethylpyrazin im Kurbiskernol.
Inducing the Rotation of a Single Phenyl Ring with Tunneling Electrons

We report on the electron induced intramolecular rotation of a single phenyl ring of an azobenzene derivative adsorbed on a Au(111) surface using a low-temperature scanning tunneling microscope (STM). By proper functionalization of each of the two azobenzene's phenyl rings with CN end groups, we are able to identify two distinct isomers at the metal surface corresponding to two possible alignments of the functional groups in the trans conformer. Tunneling electrons induce molecular motion and intramolecular conformational changes both on isolated molecules and H-bonded molecular islands. Particular enhancement is observed for the electrons resonantly tunneling through affinity levels, which is consistent with electronic molecular excitations as the basic mechanism for this manipulation process. On the basis of quantum chemical calculations of a free azobenzene molecule, we propose a dynamical model for the ring-rotation pathways, which includes the electric field in the STM junction to effectively couple .
Solids Far from Equilibrium

Preface 1. Shape and growth of crystals P. Nozieres 2. Instabilities of planar solidification fronts B. Caroli, C. Caroli and B. Roulet 3. An introduction to the kinetics of first-order phase transition J. S. Langer 4. Dendritic growth and related topics Y. Pomeau and M. Ben Amar 5. Growth and aggregation far from equilibrium L. M. Sander 6. Kinetic roughening of growing surfaces J. Krug and H. Spohn Acknowledgements References Index.
The structure of the 1,4,7,10,13,16-hexaoxacyclooctadecane (18-crown-6) bis(dimethyl sulphone) complex

C12H2406.2C2H602S is monoclinic, P21/n, with a - 8.852 (4), b = 16.440 (8), c = 8.389 (2) A, ]1 = 107.39 (2) °, U = 1165.0 A 3, Z = 2, D m = 1.26, D c = 1.29 Mg m -3. Final R = 0.049 for 1902 observed reflections. The centrosymmetrical 18-crown-6 molecule has approximately D3a symmetry; one methyl group of each dimethyl sulphone molecule yields three
Diffraction analysis of strongly inhomogeneous residual stress depth distributions by modification of the stress scanning method. I. Theoretical concept

Exploiting the advantages of energy-dispersive synchrotron diffraction, a method for the determination of strongly inhomogeneous residual stress depth gradients is developed, which is an enhancement of the stress scanning technique. For this purpose, simulations on the basis of a very steep residual stress depth profile are performed, and it is shown that conventional real space evaluation approaches fail, because they do not take into account the variation of the residual stresses within the gauge volume. Therefore, a concept facilitating the deconvolution of the diffraction signal by considering the effect of the gauge volume geometry as well as the influence of the material absorption on the average information depth is proposed. It is demonstrated that data evaluation requires a three-dimensional least-squares fit procedure in this case. Furthermore, possible aberrations and their impact on the analysis of the residual stresses by applying the `modified stress scanning' method are treated theoretically.
Effects of pasture intake and grain supplementation on milk nitrogen fractions

Effects of underfeeding and supplementation on detailed milk components for 18 identical twin sets calving in July/August were assessed. Three treatments; 65% ad libitum pasture (R), 65% ad libitum pasture + 5.0 kg of cereal grain (S) and ad libitum pasture (F) were imposed in early (E), mid (M) and late (L) lactation. Milk was analysed for contents of fat, lactose and 12 nitrogen components. Treatment effects were generally greatest in E and M and often absent in L. Differences between F and R were significant by at least P>0.05, for 10, 7 and 2 of the 12 nitrogen components for E, M, L. Comparable differences for F-S were for E 6, M 5 and L 1. Changes were small in absolute terms and the extreme differences in type and level of feed suggest there is limited opportunity to manipulate nitrogen components in milk by feeding practices used in NZ.
Plantlet formation from internode bases of carnation (Dianthus caryophyllus L.) in vivo - useful to mutation breeding or not?

After decapitation of the main shoot and subsequently the axillary shoots of carnation plants, annular zones extending between axils of opposite leaves produced numerous buds. Low temperatures (10-14 deg C) were essential for this bud formation, which was restricted to young internodes. The season affected the time till bud formation, and determined whether the buds were formed from the main axis or the laterals. Indications were found that these buds were adventitious. The possibility of using these buds in mutation breeding, and the possible risks if they are formed during clonal micropropagation in vitro, are discussed. (Abstract retrieved from CAB Abstracts by CABI’s permission)
Remediation of crude oil contaminated soil by enhanced natural attenuation technique

The concentrations of nitrogen, phosphorus, total hydrocarbon utilizing bacteria (THUB), total heterotrophic bacteria (THB) and total petroleum hydrocarbon were determined using the remediation by enhanced natural attenuation (RENA) in a crude oil contaminated farmland in Rivers state, Nigeria. A TPH concentration of 1.1004 x10 4 mg/kg of the sandy soil was achieved after spiking and tilling. There was a reduction in the TPH level from 300mg/kg after 8 weeks, to 282mg/kg after 10 weeks. No significant reduction in the TPH level was observed after the 10 th week. The nitrogen and phosphorus levels of the sandy soil were 24.6 and 22.8mg/kg respectively. This suggests that the nitrogen and phosphorus levels could no longer support biodegradation at the residual TPH levels of 282mg/kg and 22.8mg/kg after spiking and tilling respectively, which further reduced to 0.12mg/kg and 1.7mg/kg respectively after 10 weeks. The total hydrocarbon utilizing bacteria (THUB) increased from 3.0 x 10 4 cfu/g to 8.55x10 4 cfu/g and finally reduced to 5.38 x10 4 cfu/g, while the total heterotrophic bacteria (THB) reduced from 1.22 x10 8 cfu/g to 5.98 x 10 5 cfu/g. Data of the study indicate that remediation enhanced natural attenuation technique could be employed to remediate a farm settlement contaminated by crude oil. Journal of Applied Sciences and Environmental Management Vol. 9(1) 2005: 103-106
Natural attenuation of metabolites of a chlorinated pesticide in soil

Monitoring the fate of metabolites (of contaminants) provides a further line of evidence that contaminants can be naturally attenuated in soil. Endosulfan diol and endosulfan sulfate, the two major degradation products of the widely used insecticide endosulfan, were aerobically degraded in soil under sterile and non‐sterile conditions. The trial demonstrated that endosulfan diol and endosulfan sulfate are both degraded to CO2, demonstrating that they are not ultimate degradation products of the parent endosulfan compound in soil. Endosulfan diol was transformed to 14CO2 to a greater extent than endosulfan sulfate. Of the originally applied endosulfan diol, 6.5% was mineralized over the 9 week trial under non‐sterile conditions. This was approximately 20 times greater than that for endosulfan sulfate.
Microstructure and composition design of magnetic Ni-Mn-Sn Co-sputter deposited films

In this work, we study the effect of the substrate temperature (ST) during sputter - deposition as well as co - sputtering deposition on the fabrication of nanostructured Ni - Mn - Sn thin films. Sputtered films show Mn losses of around 10 at. % while the average g rain size ( ) increased from 30 nm to 105 nm with the increasing of ST. Mn losses compensation is proposed by co - sputtered deposition. With such a purpose a variable electrical power was applied to the radio frequency (RF) Mn cathode. By increasing the e lectrical power applied to the RF Mn cathode both Mn and Ni contents approach to the targeted nominal composition Ni:Mn:Sn = 50:37:13. Elemental chemical composition analyses show that the composition varied between Ni 61.5 Mn 26.2 Sn 12.3 and Ni 54.6 Mn 30.5 Sn 14. 9 when the applied RF - power increased from 0 W to 30 W. Short Research Article
Depletion-mode and enhancement-mode InGaP/GaAs δ-HEMTs for low supply-voltage applications

We demonstrate that a new high electron-mobility transistor (HEMT) structure, using an additional n-GaAs cap layer, simultaneously fabricates both the enhancement-mode and depletion-mode of δ-HEMTs on the same chip, thus implementing a direct-coupled field-effect transistor logic circuit. For δ-HEMTs which have a gate dimension of 1 × 100 μm2, the threshold voltage VT for the depletion-mode δ-HEMT is about −1.4 V, while the threshold voltage VT and the maximum applied gate-to-source voltage for the enhancement-mode δ-HEMT are about +0.5 V and +1.6 V, respectively. When VDS = 1.5 V, the output current ID and the gm transconductance are 200 (180) mA mm−1 and 160 (180) mS mm−1, respectively, for the depletion-mode (enhancement-mode) δ-HEMT. The ac characteristics have also been investigated. Furthermore, it is found that better inverter performances can be obtained by using a narrower gate width of the depletion-mode load with a higher supply voltage.
Kinetic study on the hydrotreating of heavy oil. 2. Effect of catalyst pore size

The hydrodemetalation reactions of residual oil were carried out by use of a trickle bed reactor to investigate the relation between catalyst pore diameter and activity. The catalysts used were 3% molybdenum on alumina and silica-alumina. The results showed that the optimum pore diameter was located around 100 -- 150 A at 400/sup 0/C. The optimum pore diameter increases with the elevation of reaction temperature, and the curve showing the change of metals removal with pore diameter becomes broader at higher reaction temperature. The selectivity between two reactions, such as vanadium and nickel removal, passes through a maximum with varying the pore diameter.
Effect of Applied Phosphorus on the Availability of Micronutrients in Alkaline-Calcareous Soil

The present experiment was carried out to study the effect of applied phosphorus on the availability of micronutrients in alkaline-calcareous soil. For this purpose an incubation experiment was conducted in the laboratory of Soil and Environmental Sciences Department, The University of Agriculture Peshawar Pakistan during 2009 with variable amounts of phosphorus, i.e. 0, 30, 60, 90, 120 and 150 kg P ha -1 in the form of single super phosphate. The experiment was conducted in completely randomized block design with three replications consisted of 100 g of soil in each pot. The experiment was incubated for 28 days under normal conditions. The soil was kept moist up to field capacity condition throughout the incubation period. Results regarding the effect of phosphorus application on the availability of micronutrients showed non-significant differences in the treatments of applied phosphorus, but the trend of each micronutrient was obvious. The overall results showed that as the application of phosphorus increases, the concentrations of B, Zn and Cu gradually decreases, which indicate negative interactions, while the concentrations of P, Fe and Mn increases perhaps due to positive interactions with applied phosphorus during incubation period. Results further showed as the applied P (from single super phosphate) increases the pH-values gradually decreases, which resulted significantly negative correlation with one another (r 2 = 0.83). These results indicate that with the application of P as single super phosphate reduced the pH of soil and has favorable effect on the solubility of micronutrients, specifically Fe and Mn in the alkaline-calcareous soils. Keywords: Phosphorus, Micronutrients availability
Phosphate removal from aqueous solution using a hybrid impregnated polymeric sorbent containing hydrated ferric oxide (HFO)

BACKGROUND: This study evaluated a polymeric ion exchanger impregnated with nanoparticles of hydrated ferric oxide as a selective sorbent for anionic P(V) species. The hybrid impregnated anion exchanger (HAIX) employed as sorbent combines the durability and mechanical strength of a polymeric weak base anion exchange resin with the high sorption affinity of hydrated ferric oxide towards P(V) species. ; RESULTS: The P(V) loading capacity of the sorbent at a pH simulating the expected conditions in treated wastewaters was 92+/-3mg P-PO4 g(-1) in single component solutions. The sorption of P(V) is affected slightly by the common ions typically present in these effluents such as Cl-, SO42- and NO3-, and a reduction of only 5% was observed (89+/-2 mg P-PO4 g(-1)) in multicomponent solutions. The sorbent can be regenerated (95+/-3%) using 4% (w/w) sodium hydroxide solution. ; CONCLUSIONS: HAIX displays high selectivity for phosphate and small affinity for SO42-, NO3- and Cl- ions, which provides excellent conditions for its application at pH values typical of secondary wastewater effluents. HAIX exhibits higher and competitive phosphate removal capacity compared with data reported in the literature for materials based on HFO and for adsorbents prepared by impregnation of HFO onto polymeric supports. (C) 2015 Society of Chemical Industry
Assessment of Ultramicroporosity on Carbon Molecular Sieves by Water Adsorption

This work is focused on the application of water adsorption to the characterisation of the narrow microporosity (ultramicroporosity) in carbon molecular sieves (CMS). In addition, the mechanism of water adsorption in carbonaceous solids was analysed. Despite the presence of surface groups in these materials, they exhibited low adsorption at low relative pressures (P/P0 < 0.2), indicating the significant role of micropore size in the commencement of water adsorption. Interestingly, it was observed that water adsorbed on samples that did not exhibit CO2 adsorption.