Miracle-dz/UniFAR-FTUs huggingface dataset:
Genotoxicity of hazardous leachates from solid wastes evaluated for environmental impact with the Ames test

Fourteen series of toxic wastes from various origins (metallurgy, chemical industries, incinerators, industrial treatment plants, etc.) have been studied for their genotoxic properties with the Salmonella reversion assay. To consider realism of environmental impact, a strategy is proposed to assess genotoxicity of the water-soluble fraction of the wastes. Water-extractable micropollutants were further concentrated by liquid–liquid extraction or lyophilization prior to genotoxicity testing. None of the 14 crude aqueous fractions was shown to be mutagenic. On the contrary, positive responses were registered on the concentrated phases of two solid wastes derived from one chemical industry and from the treatment of organophosphorus wastewaters. Chemical analysis did not reveal the presence of known mutagens in the positive extracts. Interacting effects between micropollutants is thus hypothesized to explain genotoxicity.
Excess 210Po in the coastal atmosphere

Many researchers have reported the widespread occurrence of excess 210 Po in the global atmosphere and suggested probable sources such as resuspension of top soils, stratospheric aerosols, sea spray of the surface micro-layer, volcanic emission, and bio-volatile 210Po species from the productive ocean. We have observed excess 210Po on aerosols in the coastal atmosphere of the Chesapeake and Delaware Bays. On-board measurements in the Chesapeake Bay atmosphere show that the increase of this excess 210Po is dependent upon wind speed. Simultaneously measured activity ratios of 7Be/210Pb and 210Pb/222Rn argue against either higher altitude air or continental soils as the source of this excess. We hypothesize that the excess 210Po originates mainly from surface waters either by the sea-spray of the surface microlayer, or more likely, by gas exchange. We conclude gas exchange as the mechanism since the polonium excess increases linearly with wind speed over a threshold of 3 m s-1(mean) similar to other gases (i.e., CO2, SF6 , and DMS). In addition, higher 210Po excess with lower 222Rn is observed in on-shore marine air at Lewes, DE. This suggests sea-air exchange of volatile Po along with other bio-volatile species (i.e., DMS, DMSe, and MMHg) in the coastal productive ocean during high wind speeds.
Heteropoly Acids and Related Compounds as Catalysts for Fine Chemical Synthesis

Abstract Catalysis by heteropoly acids (HPAs) and related compounds is a field of growing importance, attracting increasing attention worldwide, in which many new and exciting developments are taking place in both research and technology [1–111, HPAs are polyoxometalates incorporating anions (heteropolyanions) having metal-oxygen octahedra as the basic structural units [ll-141. Among a wide variety of HPAs those belonging to the so-called Keggin series are the most importance for catalysis. They include heteropolyanions (HPANs)
13C NMR of lapachol and some related naphthoquinones

13C NMR chemical shift assignments for lapachol and nine related naphthoquinones have been measured and interpreted. Data, based on the results of a number of 1D and 2D experiments performed at 9.4 T, correct several previously reported assignments for some of these compounds.
Supramolecular liquid crystals induced by intermolecular hydrogen bonding between benzoic acid and 4-(alkoxyphenylazo) pyridines

Supramolecular liquid crystalline complexes have been obtained from binary mixtures of 4-(alkoxyphenylazo) pyridines and 4-octyloxylbenzoic acid. None of the pyridine-based derivatives is mesomorphic, but the hydrogen-bonded complexes are. Their liquid crystalline properties were investigated by DSC, polarizing optical microscopy, FTIR spectroscopy and powder X-ray diffraction. The complexes exhibit enantiotropic smectic C phases.
EFFECTS OF RESIDUAL COD ON MICROBIAL GROWTH KINETICS IN A NITRIFYING UCBR

Three reactor set-ups were investigated, namely nitrification UCBR prior to coupling, coupled UCBR-packed bed system for nitrogen removal, and de-coupled recovering UCBR. Batch studies were conducted on the biofilm particles taken from the UCBR. A mathematical model was developed to estimate the growth kinetics of the biofilm autotrophic and heterotrophic bacteria. Heterotrophs was noted to accumulate on the nitrifying biofilm due to the effect of residual COD from the packed bed column during the coupled reactor phase. The growth of heterotrophs had affected the substrate removal rates, biofilm morphology, and growth kinetics of nitrifying bacteria. For example, µm of ammonium oxidizing bacteria decreased from 0.55 to 0.19 d-1, while Ks increased from 1.42 to 3.34 mg N/L. This study demonstrated that µm and Ks of the nitrify bacteria changed with the type of substrate. Hence, growth kinetics would not be the same for nitrifying bacteria that is exposed to residual carbon in a coupled UCBR-packed bed system and a single UCBR that is fed on organic-carbon free substrate.
Molecular dynamics simulation of methane hydrate dissociation by depressurisation

Methane (CH4) hydrate dissociation and the mechanism by depressurisation are investigated by molecular dynamics (MD) simulation. The hydrate decomposition processes are studied by the ‘vacuum removal method’ and the normal method. It is found that the hydrate decomposition is promoted by depressurisation. The quasi-liquid layer is formed in the hydrate surface layer. The driving force of dissociation is found to be controlled by the concentration gradient between the H2O molecules of the hydrate surface layer and the H2O molecules of the hydrate inner layer. The clathrates collapse gradually, and the hydrate decomposes layer by layer. Relative to our previous MD simulation results, this study shows that the rate of the hydrate dissociation by depressurisation is slower than that by the thermal stimulation and the inhibitor injection. This study illustrated that MD simulation can play a significant role in investigating the hydrate decomposition mechanisms.
Two-phase pressure drop of ammonia in small diameter horizontal tubes

Data for pressure drop in adiabatic two-phase ammonia flows in small diameter horizontal tubes are presented. The data has direct application to the sizing of the flow-through radiator tubes in the Space Station Freedom heat rejection system. The data are compared to existing correlations for pressure drop and are found to be significantly lower than the most commonly used correlations. However, several of the less commonly used correlations predict the data accurately. Alternate pressure drop prediction methods are explored and a recommendation is made for a method to accurately predict the pressure drop in two-phase ammonia flows in small horizontal tubes.
Synthesis of novel chiral ruthenium complexes of 2,2′-bis(diphenylphosphino)-1,1′-binaphthyl and their use as asymmetric catalysts

Reactions of [RuCl2(COD)]n(COD = cyclo-octa-1,5-diene) with the chiral bidentate phosphine ligands 2,2′-bis(diphenylphosphino)-1,1′-binaphthyl, BINAP, and 2,2′-bis(di-p-tolylphosphino)-1,1′-binaphthyl, p-tolyl-BINAP, give new chiral ruthenium(II) complexes, Ru2Cl4(BINAP)2(NEt3)and Ru2Cl4(p-toly-BINAP)2(NEt3) respectively, which serve as excellent catalysts for asymmetric hydrogenation of alkenes and some cyclic anhydrides.
How Do Representations and Warranties Matter? Risk Allocation in Acquisition Agreements

We obtain a proprietary sample of claims for breaches of representations and warranties in acquisition agreements related to 1,690 acquisitions comprising $470 billion in enterprise value. We analyze this claims data to study how and when representations and warranties (“reps”) matter. Parties appear to negotiate reps consistent with the risk allocation necessary in an agreement. They utilize reps to reduce information asymmetry and create value depending upon the industry, firm volatility, and governing law. Our findings also show that more experienced acquirers such as private equity appear to utilize reps more efficiently to create value. These results highlight the importance of reps in risk allocation, reducing information asymmetry and creating value, but they also highlight the role of investor skill in creating value from reps.
Static Secondary Ion Mass Spectrometry and X-Ray Photoelectron Spectroscopy of Deuterium- and Methyl-Substituted Polystyrene

Denteration in polystyrene (PS) and the differences between PS, poly(4-methyl styrene) (P4MS), and poly(α-methyl styrene) (PAMS) were examined with static secondary ion mass spectrometry (SIMS) and x-ray photoelectron spectroscopy (XPS). Only the effects of methyl substitution could be distinguished by XPS on the basis of the valence band spectra. However, it was demonstrated that both deuterium and methyl substitution effects could be clearly distinguished by static SIMS. Additionally, the effect of these substitutions could be explained in a manner analogous to that used for electron impact (EI) mass spectrometry. By the use of deuterium-labeled polymers, H scrambling was observed during secondary ion formation from PS. The validity of previously postulated secondary ion structures was confirmed on the basis of the fragmentation patterns of both the deuterium and methyl-substituted PS.
Crystallization Kinetics and Morphology in Miscible Blends of Two Crystalline Polymers

Miscibility, crystallization behavior and morphology of blends prepared from two crystalline polymers, poly(butylene succinate) (PBSU), and poly(vinylidene chloride-co-vinyl chloride) [P(VDC-VC)] have been examined by polarized optical microscopy and differential scanning calorimetry. It is found that PBSU is miscible with P(VDC-VC) since each blend showed a single glass transition temperature Tg. Spherulitic morphology and the melting behavior of the blends were strongly dependent upon the crystallization kinetics and some unique phenomena were found out: (i) in contrast to the other results reported so far, growth rate G of low-Tm component (PBSU) was decreased greatly with increasing high-Tm component [P(VDC-VC)] content, (ii) for the PBSU/P(VDC-VC) (40:60) blend crystallized at 90°C (i.e., the growth rate of the two components was appproximately the same) so called interlocked spherulites were formed, where PBSU spherulites grown through the interlamellar regions of P(VDC-VC) spherulites, (iii) for the blends crystallized during fast cooling conditions from the melt (e.g., faster than 10°C min−1), only one melting peak appeared corresponding to PBSU and no noticeable melting peaks of high-Tm component P(VDC-VC) were observed. Hence, it is seen that the crystallization behavior of high-Tm component is heavily affected by the low-Tm component. Therefore, kinetic factors are the most important one in controlling the crystallization behavior and the morphology of the crystalline/crystalline blends.
Theoretical studies of the spin Hamiltonian parameters and the local structure for the orthorhombic V4+ in CaYAlO4

The spin Hamiltonian parameters (g ‐factors and the hyperfine structure constants) and the local structure for the orthorhombic V4+ in CaYAlO4 are theoretically studied from the perturbation formulas of these parameters for a 3d1 ion in orthorhombically distorted octahedra. Based on the present studies, this center is explicitly assigned to V4+ occupying the Al3+ site, associated with one next‐nearest‐neighbor Mg2+ replacing the host Al3+ (i.e. MgAl) in the ab ‐plane due to the charge compensation. Since the effective charge of the compensator is negative (−e), the ligand O2− intervening in the impurity V4+ and the MgAl would undergo a small displacement (≈0.08 Å) towards the central ion because of the electrostatic repulsion. The local structure of this center can be described as elongation of the oxygen octahedron along the c‐ axis and the slight orthorhombic distortion in the perpendicular direction. The theoretical spin Hamiltonian parameters and the optical transitions based on the above local structure show reasonable agreement with the experimental data. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Seasonal changes in olive fruit characteristics and oil accumulation during ripening process

Olive fruits of three of the most important Spanish and Italian cultivars, ‘Picual’, ‘Hojiblanca’ and ‘Frantoio’, were harvested at bi-weekly periods during three crop seasons to study their development and ripening process. Fresh and dry weights and ripening index were determined for fruit, while dry matter, oil and moisture contents were determined in both fruit and pulp (flesh). Fruit growth rate and oil accumulation were calculated. Each olive cultivar showed a different ripening pattern, ‘Hojiblanca’ being the last one to maturate. Fruit weight increased, decreasing its growth rate from the middle of November. Dry matter and moisture contents decreased during ripening in pulp and fruit, ‘Hojiblanca’ showing the highest values for both. Oil content, when expressed on a fresh weight basis, increased in all cultivars, although for the last time period showed variations due to climatic conditions. During ripening, oil content on a dry weight basis increased in fruit, but oil biosynthesis in flesh ceased from November. Olive fruits presented lower oil and higher dry matter contents in the year of lowest rainfall. Therefore fruit harvesting should be carried out from the middle of November in order to obtain the highest oil yield and avoid natural fruit drop. Copyright © 2004 Society of Chemical Industry
Elastic properties of polycrystals in the Voigt‐Reuss‐Hill approximation

The problem of calculating polycrystalline elasticity from texture has been treated in the most general way in the framework of the Voigt–Reuss–Hill (VRH) approximation. The analytical solution involves only the even texture coefficients up to fourth order, which can be derived with a limited number of experimental pole figures (e.g. one pole figure for hexagonal polycrystals). The present analysis has been applied to the prediction of the fourth-rank elastic tensors and Young's modulus for a rolled zinc sheet.
Synthesis and tensioactive properties of PEO-b-polyphosphate copolymers

Poly(ethylene oxide) (PEO)-b-polyphosphate copolymers made of hydrophilic PEO and hydrophobic polyphosphates are amphiphilic copolymers prone to self-assemble in water into nanoparticles. In this work, nanoparticles are obtained by the self-assembly of PEO-b-polyphosphate copolymers in water in the absence of any organic co-solvent whatever the length of the pendant alkyl chain (between 4 and 7 carbon atoms) of the polyphosphate block. Remarkably, this solvent-free process remains efficient even for the most hydrophobic polyphosphate blocks. The critical aggregation concentration (CAC) of the block copolymers was determined by pyrene probe fluorescence. Finally, the efficiency of these copolymer surfactants to decrease the air–water interface was measured by air-bubble tensiometry.
Surface Oxidation of Pyrite as a Function of pH

Pyrite, the most abundant metal sulfide at the surface of Earth, plays a key role in many processes such as acid mine drainage, redox cycling of metals at oxic-anoxic boundaries of lake bottom, and degradation of pollutants. The oxidation of pyrite was studied in batch experiments over a large range of pH (2.5−12), with trace oxygen. Surface analysis of the samples was performed using X-ray photoelectron spectroscopy (XPS). Speciation of the aqueous species was investigated by inductively coupled plasma atomic emission spectrometry (ICP-AES), ionic chromatography, and UV−vis spectrophotometry. The pyrite surface can drastically change with the pH, which was never at steady state and tended to reach an acidic value whatever the initial pH. For pH <4, Fe(II) and SO42- were released into solution; from XPS analyses, the pyrite surface presented O−H groups, an Fe-deficient composition Fe1-xS2, and iron(III) (hydr)oxide traces. Whatever the pH, the sulfur of the FeS2 surface was mainly under the (−I) state oxi.
Representation of the molecular electrostatic potential by atomic multipole and bond dipole models

Ab initio wave functions using the 6‐31G** basis set were calculated for a set of 24 organic molecules which included saturated and unsaturated hydrocarbons, fluoro compounds, hydroxyl and ether compounds, carboxylic acids, esters, amines, carbonyl compounds, amides, and N‐methyl amides. The electric potential on a grid within a van der Waals shell around each molecule was calculated directly from the wavefunctions. The electric potential values were modeled by placing multipoles up to quadrupoles at atomic sites. The electric potential was well fitted by a model which included atomic monopoles, dipoles, and quadrupoles. Also, the electric potential was modeled by placing dipoles at bond centers. This bond dipole was either allowed to point in any direction, or was restricted to the bond direction. In general the values shown for the monopoles and the values and directions for the bond dipoles were as expected from considerations of electronegativity and reactivity. For the general bond dipole model in a number of cases the direction of the bond dipole was not parallel to the bond direction. It is suggested that this is an artifact caused by the effects of lone pair electrons or electron delocalization on the model. The restricted bond dipole model fitted the electric potential about as well as the atomic monopole model. Atomic monopole values (net atomic charges) and bond dipole values for various atoms, functional groups, and bonds are discussed. Since bond‐dipole interaction energy has better long‐range convergence than monopole interaction energy, bond dipoles are a useful alternative to atomic monopoles.
Groundwater Defluoridation with Raw Bauxite, Gypsum, Magnesite, and Their Composites

Breakthrough characteristics, kinetics, and dose-effect in defluoridation with bauxite, gypsum, magnesite, and their composites were determined. The aim was to identify optimum filter and configuration viable for groundwater defluoridation. Bed depth service time (BDST) design model and empty bed residence time (EBRT) optimization model were employed to characterize breakthrough. Higher doses obtained lower loading capacities but higher sorption percentages and breakthrough times. Breakthrough times obtained were 50 400, 32 400, 25 200, and 19 800 s for 150, 120, 75, and 45 g, respectively. The equation ħ = 1.0 × 10−4 δ2 −0.022 δ + 1.5053 defined the operating line with ħ, adsorbent exhaustion rate, in g L−1 and δ, EBRT, in seconds. A critical bed depth (Zo) of 6.56 cm was obtained. Second order kinetic rate constants were 0.73, 1.17, and 1.81 g mg−1 s−1 for magnesite, gypsum, and bauxite, respectively. The composite, gypsum and bauxite decreased water pH but magnesite increased pH in water defluoridation. Experimental data did not fit the two-parameter logistics model; model values were significantly different from experimental values. Optimum defluoridation characteristics were obtained in fixed bed. Despite high residual sulphates and apparent color, fixed-bed defluoridation with raw composites of these materials, treated in this manner, is viable.
Pulsed Electrokinetic Decontamination of Agricultural Lands around Abandoned Mines Contaminated with Heavy Metals

Abstract The feasibility of pulsed electrokinetic remediation under laboratory conditions was investigated using soil samples from contaminated agricultural land around an abandoned area. The major contaminants of the soil were zinc and cadmium. Sequential extraction showed that most heavy metals existed as strongly bound residual fractions, meaning that they were very difficult to remove. Based upon the overall removal of the cadmium and zinc, pulsed electrokinetic has an advantage over normal electrokinetics, and the electromigration was superior to the electroosmotic flow in this study. Catholyte circulation of 0.1 N HNO3 in the cathode chamber enhanced the overall removal of heavy metals. The electric energy expenditure for pulsed electrokinetics was half of that for normal electrokinetics under identical conditions yet still had similar removal efficiency. Therefore, pulsed electrokinetics significantly affects energy consumption in a beneficial way. These results suggest that enhanced pulse eletrokinetic remediation is a cost-effective and economical technique.
Residence time and spatial variability for gases in the atmosphere

The relation between spatial variability and residence time for gases in the atmosphere is studiedusing a two-dimensional numerical model. Results indicate that although the residence timeshows a strong dependence on the variability, other factors, mainly the distribution of sources,also play an important role. If nothing is known about the location of the sources and sinks, theuncertainty in the estimate of the residence time from variability measures will be at least a factorof 10. The situation is greatly improved when one has indications of where the source is located.Verification of the model, usink: gases in the atmosphere for which variability estimates andindependent estimates of the residence time were available, proved difficult because of theuncertainties associated with thest: estimates. The general features of decreasing variability withincreasing residence time and a strong dependence on the source configuration were, however,confirmed. DOI: 10.1111/j.1600-0889.1983. tb00034.x
COMPARATIVE EVALUATION OF FICUS EXASPERATA VAHL. AQUEOUS LEAF EXTRACT AND SPIRONOLACTONE ON URINARY EXCRETIONS IN NORMOTENSIVE RATS

Medicinal plants known diuretics are commonly used to treat hypertension and edema. Ficus exasperata aqueous leaf extract (FEFIX) lowers blood pressure in a dose-dependent. This extract had a relatively large and higher diuretic and electrolyte effect than that induced by a loop diuretic. The effectiveness of diuretics was based on their site of action in the nephron. The aim of this work was to compare the effects of FEFIX to those of spironolactone (SPLT), aldosterone antagonist, in normal rats. Single doses of FEFIX (100 mg/kg b.w.) and SPLT (10 mg/kg b.w.) were orally administered to two groups of rats. A control group received NaCl (9 ‰). The urine was collected and sampled every two hours for 24 hours. Blood was drawn at the end of the experiment. Levels of electrolytes (Na, K, Cl and Ca 2), urea and creatinine were measured in urine and serum. FEFIX and SPLT increased urine volume and urinary excretion of sodium and chlorine. Both substances studied decreased serum sodium and serum chloride. FEFIX increased the urinary excretion of creatinine and urea without significantly altering their plasma concentration. The conclusion
Development of a fundamentally based detachment model

This is the first of two articles that develops and evaluates a fundamentally based detachment model. The proposed detachment model provides a framework for isolating flow from soil characteristics using a relatively simple mathematical structure. Flow characteristics are estimated using turbulent detachment forces at the boundary. The normal, extreme value type I and log normal probability density functions are evaluated to represent turbulent characteristics. The extreme value type I distribution is shown to be simpler and to adequately approximate the log normal distribution. The usefulness of the model was examined by considering the impact of sediment-laden flows on soil detachment. The suppression of turbulence by suspended sediment is shown to decrease the detachment rate if the resistance forces are greater than the mean drag or to increase the detachment rate if the resistance forces are less than the mean drag.