Miracle-dz/UniFAR-FTUs huggingface dataset:
Nitrogen Fertilization Effect on Phosphorus Remediation Potential of Three Perennial Warm-Season Forages

Warm-season C-4 grasses are capable of removing excess soil nutrients because of their high Yield potential and nutrient uptake efficiency. Bahiagrass (Paspalum notatum Flugge), limpograss [Hemarthria altissima (Poir.) Stapf& Hubb], and stargrass (Cynodon nlemfuensis Vanderyst), three commonly used pasture grasses in South-Central Florida, were grown to examine the effect of increasing N rates on herbage production and soil P removal. Nitrogen was applied at rates of 67,90, and 134 kg N ha(-1) harvest(-1), representing 1, 1.3, and 2 times the recommended N fertilizer application rate for hay production. During 3 yr of evaluation, all three grasses showed a positive P-removal potential that increased with increasing N fertilizer application. Phosphorus removed by forages over the 3-yr period for the highest N application rate was 106, 132, and 147 kg ha(-1) for limpograss, bahiagrass, and stargrass, respectively. Mehlich 1 extractable P from the Ap horizon of all plots decreased by as much as 80% of the initial P load over the study period; only similar to 15 to 17% of which appeared to leach to subsurface horizons. Nitrogen application enhanced P uptake and consequently reduced P transport to deep (>13 cm) soil depths. These data indicate that stargrass, bahiagrass, and limpograss managed intensively for hay production represent effective options in removing excess soil P from P-impacted sites.
Pt Monolayer on Fe(001) Catalyst for O2 Reduction: A First Principles Study

The results of spin-polarized density functional theory calculations for O2 dissociative adsorption on Pt monolayer on Fe(001) (PtML/Fe(001)) structure are presented and are compared with that of Pt(001). The potential energy curves for the reaction of Pt with O2 as a function of O2 center-of-mass distance from the platinum layer and O-O interatomic distance show that PtML/Fe(001) produces a combination of lower activation barrier for O2 dissociation and weaker O-atom binding which are both beneficial for a easier O2 dissociation to produce adsorbed O and for subsequent reactions of O with other surface species for O2 reduction process. Local density of states at Pt surface shows induced spin polarization on the Pt atomic layer characterized by dzz peak at the Fermi level, in good agreement with experimental findings. Such effect increases unfilled dzz orbital on Pt surface modifying Pt electronic surface structure towards a favorable O2-Pt d interaction. Decrease in the magnetic moments of O and Pt atoms upon O adsorption indicates an antiparallel O unpaired electron spin alignment with Pt spin rendering consequent stabilization and a lowering of energy cost to O2 activation. On the other hand, the weaker O binding reflects the stronger Pt-Fe interlayer bonding typical for such bimetallic systems. [DOI: 10.1380/ejssnt.2007. 117]
The Effects of Subsoil Hardpan on the Leaching of Zinc and Copper in Soils Amended with Swine-Manure

The objective of this study is to investigate the effect of subsoil hardpan on the leaching of zinc and copper fractions in soil amended with swine manure (SM plot) and chemical fertilizer (CF plot) for 13 years. Soil samples were taken from the layered soil profile from each plot to examine the vertical distribution of fraction, mobility, and soil physical properties. Metal fraction and mobility were evaluated by using a six-step sequential extraction procedure. The water-soluble and exchangeable fraction (EXCH), CH3COONa extractable fraction (NaOAc), Me-Org-zinc, and Me-Org-copper (metal-organic complex fraction) increased in the plow layer of SM plot. The transition layer between the plow and subsoil hardpan was an obstacle to the leaching of NaOAc-Zn and exchangeable zinc owing to adsorption of metals and the underlying low-permeability layer. As a result, the migration of NaOAc-zinc and exchangeable zinc was negligible, whereas a significant amount of water-soluble zinc, Me-Org-zinc, and copper easil.
Gas-liquid turbulent two phase flow along vertical flat plate with gas evolution

Gas-liquid turbulent two phase flow along a vertical flat plate with gas evolution was numerically simulated with a two-fluid model and Plandtl’s mixing length theory using the SIMPLER method. The calculation domain was assumed to be two-dimensional and gas bubbles to be evolved uniformly from the plate surface. The computed velocity profiles were affected by void fraction on the wall and the bubble diameters, but not by the bubble departure velocity from the plate surface. Both the gas and liquid velocity profiles and the computed wall shear stress with the present model were qualitatively and quantitatively coincident with those measured using LDV for the vertical flat plate electrode with H2 or O2 gas evolution.
Drying Sawdust in a Pulsed Fluidized Bed

The objective of this work was the experimental and theoretical study of sawdust drying, in batch and continuous experiences, using a pulsed fluidized bed dryer. In the batch experiences, a 23 factorial design was used to determine the kinetics of drying, the critical moisture content, and the effective coefficients of both diffusivity and heat transfer, all of them as a function of the velocity and temperature of the air, the speed of turning of the slotted plate that generates the air pulses in the dryer, using sawdust with 65% moisture in each run. In the continuous operation, a 23 factorial design was used to study the effect of the solid flow and the velocity and temperature of the air on both the product moisture and the distribution of residence times. In order to determine these last ones, digital image processing was used, utilizing sawdust colored by a solution of methylene blue as tracer. The statistically significant factors were the velocity and the temperature of the heating air, for both the continuous and batch operations. Although the speed of turn of the slotted plate was not significant, it was observed that the air pulses increased the movement of particles, facilitating its fluidization, especially at the beginning of drying. The heat transfer coefficients were adjusted according to the equation Nu = 0.0014 Re p 1.52, whose standard deviation of fit is 0.145. The period of decreasing rate was adjusted to several diffusivity models, giving the best fit the simplified variable diffusivity model (SVDM). The curve of distribution of residence times was adjusted using the model of tanks in series, with values between 2.6 and 5 tanks.
Effects of Aqueous-Phase Salinity on Water-in-Crude Oil Emulsion Stability

The stability and morphology of water-in-crude oil emulsions were investigated as functions of aqueous-phase salinity. First, the aqueous phase at the initial ionic strength, and then at 10 and 100 times dilution, was emulsified with two crude oils at several water-oil ratios to study salinity effects on emulsion stability. Temperature was adjusted to investigate the relationship between film drainage velocity and oil viscosity. The stability of emulsion was determined through bottle tests designed to attain phase separation. An optical microscope equipped with a digital camera was used to corroborate onset of phase separation. Our results show that phase separation occurs more easily when temperature is increased. We conclude that low ionic strength conditions, typical of low-salinity water flooding, favor water-in-oil emulsion stability.
Effects of polydispersity on hard sphere crystals

We use simple models and molecular dynamics simulations to determine the effects of polydispersity δ on the equation of state for hard sphere crystals. Experiments show that the osmotic pressure for poly-(methyl methacrylate) (PMMA) spheres with a poly-(12-hydroxy stearic acid) (PHSA) layer with a 5% polydispersity exceeds the value expected for hard spheres as the volume fraction φ increases, particularly for φ>0.60. Mean field theory predicts a higher osmotic pressure with increasing polydispersity, but the effects are only significant for δ>0.10. Molecular dynamics simulations with δ=0.05 bound the equation of state between a metastable disordered upper limit and a crystalline organized polydisperse (possibly) lower limit. The pressure for the PMMA-PHSA spheres lies close to the organized polydisperse limit, indicating a preference for a crystalline ordered arrangement where smaller particles surround larger ones. Thus, the higher osmotic pressure seen in the equation of state of PMMA-PHSA spheres is a.
A mimicked in-situ remediation study of metal-contaminated soils with emphasis on cadmium and lead

The capacity of several additives, i.e., lime, Thomas phosphate baric slag (TBS), hydrous iron oxides (HFO), hydrous manganese oxides (HMO), and Beringite, added to soil to Fix Cd or Pb, was evaluated using two pot experiments in tandem with soil extractions. Three soils from France with metal contents ranging from 0.17 to 108 mg Cd kg -1 soil dry weight (DW) and 47 to 1112 mg Pb kg -1 soil DW were studied. Metal sources were: sludge-borne metals (Soil A), fallout from a smelter (Soil B), and emission from a tetraethyl Pb production facility (Soil C). Ryegrass (Lolium spp.) or tobacco (Nicotiana tabacum L.) shoots were harvested
The influence of cation and anion structure of new quaternary ammonium salts on adsorption and leaching

Abstract This study examined the effect of cation and anion chemical structure of new quaternary ammonium and imidazolium compounds (QAC, bis-QAC, IC, bis-IC) on the adsorption onto Scots pine wood (Pinus sylvestris L.) and resistance to water leaching. The group of copper (II) modified QACs, containing copper-chloro-acetate complexes in the anion structure, was also examined. The length of alkyl hydrophobic substituents in the cation structure significantly influences adsorption. The adsorption characteristics were statistically related to the alkyl chain length of new quaternary ammonium salts (quantitative correlations between CMC and adsorption values). Bis-ICs adsorb onto Scots pine wood with the greatest difficulty and the slowest and are also leached to the greatest degree. A varied adsorption of chloride ion cations and a several times higher leaching of chlorides than cations of the examined salts from the saturated wood were observed. The anion modification of bis-QAC and bis-IC of copper-chloro-acetate complexes causes decreased adsorption and resistance to the leaching of these salts. As a result of the performed regression analysis of Langmuir and Freundlich adsorption isotherms, it was found that the adsorption of the examined compounds onto wood was governed by both chemical and physical processes. New quaternary ammonium and imidazolium compounds represent potential wood preservatives.
Chemical and Microbiological Soil Characteristics under Conventional and Organic Coffee Production Systems

The objective of this study was to evaluate the effect of Conilon coffee (Coffea canephora) cultivated under conventional and organic management systems on the chemical and microbiological characteristics of the soil, as compared to an Atlantic forest. Chemical soil properties, microbial biomass carbon (MBC), microbial biomass nitrogen (MBN), microbial activity (MA), and metabolic quotient (qCO2) were determined at depths of 0–10 cm and 10–20 cm in two seasons (summer and winter). Although microbiological attributes varied according to the season and soil depth, MBC provided 54.15% of relative contribution to distinguish the treatments, followed by MBN and MA. Results indicate that the cultivation of coffee under organic management is more sustainable than under conventional system. Carbon from microbial biomass was the most important soil microbiological attribute in the clustering of the different management methods. Atlantic forest soil followed by organic coffee cultivation soil showed the best soil-quality indices.
Effectiveness and cost-effectiveness of medical audit : coronary thrombolysis as an example

A programme of audit was set up in four district general hospitals to investigate the feasibility of measuring effectiveness and cost-effectiveness in each hospital. The topic, selected by the participating physicians from a short-list drawn up by the investigators, was the use of intravenous thrombolysis for suspected myocardial infarction. After baseline observations, each hospital set standards. A further three rounds of feedback took place over the subsequent 12 months. Similar observations, but no feedback, took place at a control hospital. Effectiveness was defined as the increase in the proportion of suspected infarcts given thrombolysis above and beyond that expected from observations in the control hospital. In one hospital, the baseline proportion was 94%; this provided little scope for further improvement and measured effectiveness was zero. Despite this, the audit meetings were well attended. In the other hospitals the baseline proportions ranged from 53-60% and those observed in the final round of audit from 68-93%. Increases were greater in each of the three study hospitals than in the control but the difference was statistically significant only in one. The central estimates of cost-effectiveness in these three hospitals varied from £101 to £392 of audit costs per extra case given thrombolysis. Equivalent figures for costutility were £17 00 to £2500 per QALY. Confidence limits around these estimates were wide. Interpretation of the results was limited by the smaller than expected numbers of eligible cases and uncertainty about the validity of generalising such findings. The main conclusions drawn are (1) routine audit of suspected as opposed to confirmed infarcts may be difficult; (2) junior staff on short attachments are unlikely to be convinced that audit produces changes in practice because of small numbers; (3) estimates of effectiveness and costeffectiveness are of limited use for evaluating audit in one hospital compared to another; (4) cost-utility compares favourably with some treatment interventions but unfavourably with preventative ones; (5) qualitative approaches to evaluation of audit should be considered, and some examples are suggested.
CuI‐Catalyzed Azide–Alkyne Intramolecular i‐to‐(i+4) Side‐Chain‐to‐Side‐Chain Cyclization Promotes the Formation of Helix‐Like Secondary Structures

A solid-phase assembly of model peptides derived from human parathyroid hormone-related protein (11–19) containing ω-azido- and ω-yl-α-amino acid residues in positions i and i+4 was cyclised in solution by an intramolecular CuI-catalyzed azide–alkyne 1,3-dipolar Huisgen cycloaddition. These series of heterodetic cyclo-nonapeptides varied in the size of the disubstituted 1,2,3-triazolyl-containing bridge, the location and the orientation of the 1,2,3-triazolyl moiety within the bridge. The 1,2,3-triazolyl moiety, presented at either 1,4- or 4,1-orientation, is flanked by side chains containing 1–4 CH2 groups that result in bridges comprised from 4–7 CH2 groups connecting residues 13 and 17. Comprehensive conformational analysis employing CD, NMR and molecular dynamics reveals the conformational propensities of these heterodetic cyclo-nonapeptides. Cyclo-nonapeptides containing either the 7 methylene bridge (VII and VIII) or the 4 methylene bridge (II) are unstructured in structure-promoting solvent. Cyclo-nonapeptide I in which the 1,4-disubstituted 1,2,3-triazolyl is flanked by 3 and 1 CH2 groups in proximity to the respective residues 13 and 17, is stabilized in a non-canonical structure. All the other heterodetic cyclo-nonapeptides (III–VI) in which the 1,2,3-triazolyl is flanked by a total of 5 or 6 CH2 groups nicely accommodate α-helical structures and reproduce very closely the helical structure stabilized by the analogous cyclo-nonapeptide in which Lys13 and Asp17 are bridged by the isosteric lactam. These studies suggest that the bioorthogonal i-to-(i+4) side-chain-to-side-chain cyclization via the prototypic “click reaction” offers a new and powerful approach for generating stable helix mimetic structures.
Radiation Intensity of Propane-Fired Oxy-Fuel Flames: Implications for Soot Formation

The changes in the soot-related radiation intensity between two different oxy-fuel flames and an air-fired flame were investigated in a 100 kW oxy-fuel test unit firing propane. The oxy-fuel test cases with 21 and 27 vol % O2 in the recycled flue gas (RFG) were run with different amounts of dry RFG, which in principle only consisted of CO2 from combustion and some excess O2. The stoichiometric oxygen-to-fuel ratio was kept at 1.15 in all cases. Total radiation intensity was measured with a narrow angle radiometer. Temperature and gas composition measurements served as inputs to computations of gas radiation. A comparison of the computed gas radiation with the measured total radiation intensity enabled estimation of the radiation related to soot. Clear differences were observed in the amount of soot formed in the two oxy-fuel flames (also compared to the air flame). In the oxy-fuel flame with 21 vol % O2 in the RFG, soot formation is almost completely suppressed, but when the total flow through the burner is reduced by about 20% (by volume) (i.e., from 21 to 27 vol % O2 in the RFG), the amount of soot present in the flame becomes significant. This change in soot volume fraction affects the radiation emitted from the flames; images of the flames qualitatively confirm these differences in the flame luminosity. Thus, carbon dioxide not only increases the gas radiation, but it can also drastically influence soot formation and the radiation originating from soot during oxy-fuel combustion.
Effects of ionic strength, monoethanolamine, copper, and pH on adsorption of alkyl dimethyl benzyl ammonium chloride in wood

Abstract Various factors were investigated that could affect the adsorption of alkyl dimethyl benzyl ammonium chloride (ADBAC) on red pine wood. An increase in ionic strength of ADBAC solution had little effect on ion exchange (chemisorption) but allowed higher hydrophobic uptake (physisorption) of ADBAC in wood. ADBAC solution containing high amounts of monoethanolamine (MEA) and Cu decreased the chemisorption of ADBAC; free MEA and Cu appear to compete with ADBAC cations for the same bonding sites in wood. When ADBAC in MEA solution was adsorbed on wood under different pH conditions, ADBAC adsorption increased with increasing pH, but was considerably lower than the cation exchange capacity of red pine. Red pine blocks were treated radially and longitudinally with alkaline copper quat solution to verify how the micelle form of ADBAC penetrates into wood. Copper penetrated evenly into 50 mm thick wood samples with little gradient with depth; however, high amounts of ADBAC were concentrated on the surface creating a steep gradient with depth. After accelerated leaching, considerable amounts of physically adsorbed ADBAC leached out, especially from the surface.
Kinetics and Thermochemistry for the Gas-Phase Keto−Enol Tautomerism of Phenol ↔ 2,4-Cyclohexadienone

Isomerization of phenol is considered an important step in the metabolism of aromatic compounds and it may be the first step of phenol decomposition in thermal reaction systems. Ideal gas thermochemical properties, , , and Cp°(T) (300 ≤ T/K ≤ 1500) for two keto forms of phenol (1), 2,4-cyclohexadienone (2), and 2,5-cyclohexadienone (3), are calculated in this study. (2) is computed as −4.4 ± 2.4 kcal/mol at CBS-QB3 level and isodesmic reactions are utilized to minimize the systematic calculation errors. (3) = −6.0 ± 2.4 kcal/mol is obtained from the total energy difference between 2 and 3. The two keto tautomers are less stable than their enol form, phenol, (1↔2) = −18.6 and (1↔3) = −17.0 kcal/mol, respectively. The rate constant through transition state 4 for the tautomerization of phenol to 2,4-cyclohexadienone is obtained as 8.06 × 1012 exp(−69.4 kcal mol-1/RT) s-1. The equilibrium constants are computed as 7.15 × 10-14 and 2.16 × 10-13 at 298 K for reactions 1 ↔ 2 and 1 ↔ 3, respectively. Kinetic para.
High-pressure neutron diffraction and models of titan

Saturn's largest moon Titan is the only planetary satellite to have a significant atmosphere. The nature of this atmosphere and the origins of the ∼5% of methane in it are a source of longstanding debate. The high-pressure properties of the icy components - ammonia monohydrate and methane hydrate - from which Titan formed are crucial to modelling of Titan and yet until recently were poorly known. We have now carried out neutron diffraction studies of both systems across the entire pressure and temperature range relevant to Titan. We found several new phases in ammonia monohydrate and have been able to construct an equation of state for this material. And we have shown that methane hydrate does not decompose into ice and methane at 1.2 GPa as had been calculated. These results move modelling of Titan onto new ground.
Electron energy loss spectroscopy and the optical properties of polymethylmethacrylate from 1 to 300 eV

Energy loss spectra of 80 keV electrons transmitted through thin films polymethylmethacrylate (PMMA) were measured with a resolution of 0.1 eV for energy losses from 1 to 300 eV. From the loss spectra, the dielectric response function of PMMA was obtained from 1 to 100 eV and compared with recent synchrotron radiation results. The spectrum of valence excitations from 5 to 13 eV is shown to be characteristic of the pendant group and is compared to experimental gas phase spectra and molecular orbital (CNDO/S) calculations of model molecules. The spectrum of core electron excitations above 285 eV provides a measure of the distribution of empty molecular orbitals and, when the carbon 1s binding energies are taken into account, a qualitatively accurate description of the observed spectrum is made from the CNDO ground state calculation. The energy loss spectra of 20, 40, and 100 eV electrons reflected from the surface of PMMA exhibit a triplet excitation at 4.2 eV and indicate the extreme sensitivity of this ma.
Aminated graphene for DNA attachment produced via plasma functionalization

We demonstrate the use of a unique plasma source to controllably functionalize graphene with nitrogen and primary amines, thereby tuning the chemical, structural, and electrical properties. Critically, even highly aminated graphene remains electronically conductive, making it an ideal transduction material for biosensing. Proof-of-concept testing of aminated graphene as a bio-attachment platform in a biologically active field-effect transistor used for DNA detection is demonstrated.