Miracle-dz/UniFAR-FTUs huggingface dataset:
In search of the crystal structure of low quartz

Abstract A comparison of numerous determinations of unit cell dimensions and of crystal structure refinements of low quartz, SiO2, shows that there exists no study at a defined temperature and at ambient pressure of a chemically well characterized sample, for which we have precise unit cell lengths and at the same time positional coordinates of high precision for the silicon and oxygen atoms. An analysis of the available data from 18 carefully selected measurements of cell lengths and 25 determinations of positional coordinates results in an averaged structure at 291 K in space group P3121 with unit cell dimensions: a = 4.9130(1) Å, c = 5.4047(1) Å; and standardized coordinates: x(Si) = 0.5301(2), x(O) = 0.4139(5), y(O) = 0.1466(4) and z(O) = 0.1188(3); the silicon atom is in Wyckoff position 3a (x, 0, 1/3) and the oxygen atoms are in Wyckoff position 6c (x, y, z). Error estimates for cell dimensions and coordinates are taken as the mean of the observed e.s. d. ‘s in the various original structure refinements. The bond lengths within one coordination tetrahedron are, twice each, Si–O,a 1.604(2) Å and Si–O,b 1.613(2) Å; the angles around the silicon atom are O,a–Si–O,a 109.0(1)°, O,b–Si–O,b 109.5(1)°, and twice each O,a–Si–O,b 110.4(1)° and O,b–Si–O,a 108.8(1)°; the Si–O–Si angle between two tetrahedra is 143.7(1)°. For the time being this is the best currently available estimate of the geometry of the crystal structure of low quartz.
THERMODYNAMIC BEHAVIOUR OF HOMONUCLEAR AND HETERONUCLEAR LENNARD-JONES CHAINS WITH ASSOCIATION SITES FROM SIMULATION AND THEORY

Monte Carlo simulation and theoretical results are presented for mixtures of associating and non-associating Lennard-Jones chains. The molecular model accounts explicitly for repulsive, dispersive, chain, and association interactions. A modified statistical associating fluid theory for Lennard-Jones chains is used to compare with the NPT and Gibbs ensemble Monte Carlo simulation results. The equation is extended to describe heteronuclear Lennard-Jones chains, and results are compared with those obtained by Monte Carlo simulations. The influence of several variables, such as chain length, segment size and dispersive energy, polydispersity, etc., on the supercritical properties and the phase equilibria behaviour of these systems is discussed here. The theory seems to predict more accurately the behaviour of long chains rather than of those of intermediate length, due to the approximations made in the radial distribution function of the fluid.
Fourier transform infrared spectroscopy (FTIR), SIMS and Raman scattering of heavily carbon doped MOCVD grown In/sub 0.53/Ga/sub 0.47/As

InGaAs layers were grown on InP substrates by MOCVD using CBr/sub 4/ sources and 3/spl times/10/sup 19/ cm/sup -3/ doping was achieved upon annealing and de-passivation from hydrogen. The impact of annealing was investigated by FTIR, SIMS and Hall measurements. The results show the presence of the H-(C/sub As/)/sub 2/ complex and a loss of hydrogen upon annealing which is estimated to be /spl sim/33% by FTIR and /spl sim/50% by SIMS. These results are consistent considering the fact that FTIR refers only to C-H bonds. In and As variations near the surface and some carbon concentration variation upon annealing is also reported.
Population Demography of Northern Spotted Owls

I 1 STUDY AREAS I 5 FIELD METHODS I 8 ANALYTICAL METHODS I 9 Development of Covariates I 9 Barred Owl Covariate ! 9 Habitat Covariates ! 10 Weather and Climate Covariates / 12 Land Ownership, Ecoregion, and Latitude Covariates ! 13 Reproduction Covariate / 13 Fecundity I 13 Individual Study Areas ! 13 Meta-analysis of Fecundity ! 15 Apparent Survival I 15 Individual Study Areas ! 15 Meta-analysis of Apparent Survival! 17 Annual Rate of Population Change (A) I 18 Individual Study Areas ! 18 Estimates of Realized Population Change! 18 Meta-analysis of Annual Rate of Population Change! 19 Statistical Conventions / 19 WORKSHOP PROTOCOLS I 19
Surface Properties and Solubility of Simvastatin in the Micelles of Polyglycerol Diisostearate Ethoxylates

A series of polyglycerol diisostearate ethoxylates with two hydrophobic chains were prepared by the reaction of polyglycerol diisostearate with ethylene oxide. Surface properties including water solubility, cloud temperature, critical micelle concentration, emulsification, and the solubilizing capacity of polyglycerol diisostearate ethoxylates for simvastatin were investigated in comparison with those of Tween‐80. The critical micelle concentrations of all polyglycerol diisostearate ethoxylates are less than 0.01 mmol l−1, which is one order of magnitude lower than that of Tween‐80. Polyglycerol diisostearate ethoxylates show better emulsification than Tween‐80. For enhancing the solubility of simvastatin in micelles, polyglycerol diisostearate ethoxylates also are superior to Tween‐80.
Source analysis of perfluorocarboxylates in Tokyo Bay during dry weather and wet weather using sewage markers

Environmental context As perfluorocarboxylates can be carried by surface runoff to waters and cause adverse effects to aquatic organisms, we evaluated the contributions of wastewater and surface runoff to the concentrations of these compounds in Tokyo Bay during dry and wet weather. Sewage markers revealed that the surface runoff was a significant source of perfluorocarboxylates in the bay during wet weather. This finding leads to a greater understanding of sources and pathways of perfluorocarboxylates in waters. Abstract We investigated the occurrence of perfluorocarboxylates (PFCAs) in Tokyo Bay during dry and wet weather and evaluated the contributions of wastewater effluent, untreated wastewater, and surface runoff by using two sewage markers, caffeine and crotamiton. ∑8PFCAs ranged from 11 to 185 ng L–1. Perfluorononanoate (PFNA) was the major species, followed by perfluorooctanoate (PFOA) and perfluoroheptanoate (PFHpA). Principal component analysis followed by multiple linear regression revealed that the PFCAs were derived mainly from wastewater effluent during dry weather, and jointly from wastewater effluent (59%) and combined sewer overflow (41%) during wet weather. We used caffeine-to-crotamiton ratios to evaluate the contributions of untreated wastewater and wastewater effluent. Estimated concentrations of wastewater-derived PFCAs were much lower than observed concentrations during wet weather, indicating the contribution of surface runoff to contamination. During a combined sewer overflow, surface runoff had a significant effect on contamination in the bay.
The distribution and potential toxic effects of TBT in UK estuaries during 1986

The concentrations of butyltin compounds in seawater were measured at nine sites in the UK during 1986. In popular yachting centres concentrations of tributyltin (TBT) ranged from less than detectable ( < 1 ng dm−3) in the winter, up to 1500 ng dm−3 in marinas in the summer. Measurements of wastewater generated by high-pressure hosing of yachts demonstrated that even higher environmental concentrations of TBT resulted from the procedure. The results of the monitoring programme are discssed in relation to the toxicity of TBT and recent government legislative actions.
Test of variational transition state theory with multidimensional tunneling contributions against an accurate full-dimensional rate constant calculation for a six-atom system

We present calculations of the H+CH4 reaction rate on the Jordan–Gilbert surface using canonical variational transition state theory with microcanonical optimized multidimensional tunneling contributions (CVT/μOMT). The purpose of the calculation is to compare the results to the recent accurate dynamical calculations of Bowman, Wang, Huang, Huarte-Larranaga, and Manthe for this potential energy surface. Over the full 200–500 K range for which accurate results are available we find a mean absolute deviation of only 17% and a maximum absolute deviation of 23%. This provides a rigorous validation of this popular method for a larger system than has previously been possible and indicates that previous validations for atom–diatom reactions were indeed indicative of the kind of accuracy one can obtain for larger systems.
Impact of gasoline composition on particulate matter emissions from a direct-injection gasoline engine: Applicability of the particulate matter index

The new fuel property “particulate matter (PM) index” suggested by Aikawa et al. in their previous report, which reflects particulate matter emission potential of gasoline, has been shown to have a significant correlation with PM in port fuel injection engine. However, the particulate matter index applicability to direct-injection gasoline engines has not been well verified. The purpose of this study is to confirm the particulate matter index applicability to direct-injection gasoline engines. Results verified good correlation between particulate matter index and particulate matter emissions of a direct-injection gasoline engine, just as with the port fuel injection engine. The verification of particulate number emissions of the direct-injection gasoline engine on the US FTP-75 cycle indicated a high correlation with the particulate matter index. In particular, a significantly high correlation (R2 = 0.9644) was observed in the FTP-75 cold-start phase (Phase 1) in which the fuel influences are considered most evident. The filter PM (PM mass) was simultaneously measured, and its correlation with PM index was verified. The correlation with PM mass was slightly lower than with particulate number, but it also had a good correlation with PM index. This indicated that the PM index will apply well to DI gasoline engines.
Bio‐oil production from rapid pyrolysis of cottonseed cake: product yields and compositions

Fixed‐bed fast pyrolysis experiments have been conducted on a sample of cottonseed cake to determine the effects of pyrolysis temperature, heating rate and sweep gas flow rate on pyrolysis yields and chemical compositions of the product oil. The liquid products and the subfractions of pentane soluble part were characterized by elemental analysis, FT‐IR spectroscopy, 1H‐NMR spectroscopy and pentane subfraction was analysed by gas chromatography. The maximum oil yield of 34.8% was obtained at final temperature of 550°C with a heating rate of 700°C min−1 and nitrogen flow rate of 100 cm3 min−1. Chromatographic and spectroscopic studies on bio‐oil have shown that the oils obtained from cottonseed cake can be used as a renewable fuel and chemical feedstock. Copyright © 2005 John Wiley & Sons, Ltd.
Effect of fire intensity on solution chemistry of surface soil under a Eucalyptus pauciflora forest

The chemical composition of soil solutions (field percolates collected in situ and laboratory saturation extracts) was measured at three sites subjected to widely varying fire intensity in subalpine Eucalyptus paucfiora forest near Canberra. The sites were unburnt forest, areas prescribed burnt resulting in almost complete canopy scorch, and ashbeds (intensely heated soil). Saturation extracts were obtained 1, 58, 375, 745 and 1095 days after the fire, and soil percolates were collected on 17 occasions during the initial year after burning. Large quantities of cations (Ca2+, Mg2+, K+ , NH+4) and anions (Cl-, SO24-) and soluble silica were mobilized by burning, especially under ashbeds. Mobilization resulted from deposition of water-soluble elements in ash, immediate effects of soil heating, and enhanced rates of mineralisation of soil organic matter indicated by high concentrations of NH+4 which persisted for more than one year in surface soils under the ashbeds. After burning Ca2+ became the dominant cation in saturation extracts of surface (0-5 cm) soils for the entire 3-year study period. In the 5-15 cm soil layer, firstly NH+4 and later K+ replaced some of the Na+ in the solution phase. Most of the Cl- deposited in ash was leached below 15 cm depth within one year and was probably accompanied by transport of K+, Mg2+, Na+ and NH+4, but very little transfer of Ca2+ occurred. Concentrations of NO-3 and phosphate were always low in saturation extracts and soil percolates, and levels were unaffected by burning, despite the presence of large amounts of exchangeable NH+4 in the soil and the deposition of significant amounts of phosphate in ash. Burning increased the concentrations of soluble silica and SO24- in saturation extracts for at least 3 years after the fire. Most of the changes in soil solution chemistry measured would increase nutrient availability to the vegetation during the initial year after burning, but these changes must be balanced against losses of organic matter and nutrients during and after fires.
Response of rainfed bread and durum wheat to source, level, and timing of nitrogen fertilizer on two ethiopian vertisols. I. Yield and yield components

Abstract In trials conducted at two highland Vertisol sites in Ethiopia in 1990 and 1991, two locally popular spring bread wheat (Triticum aestivum L.) and durum (T. durum Desf.) cultivars were supplied with nitrogen (N) fertilizer at 0, 60, and 120 kg N/ha in the form of large granular urea (LGU), standard urea prills, or ammonium sulfate. Nitrogen was applied all at sowing, all at mid‐tillering, or split‐applied between these two stages (1/3:2/3). Bread wheat exhibited the highest productivity and was the most responsive to applied N. Grain and biomass yields and most grain yield components were positively affected by increasing N rate and yield responses in each site‐season were economic up to the highest rate of N used in this study. Split application of N had a favorable effect on grain yield as did the use of LGU as the N source, particularly under conditions of severe water‐logging and at the high N rate. Split applications of N tended to nullify the positive effects of LGU, presumably by approxima.
Effects of the interactions among macronutrients, plant age and photoperiod in the composition of Hyptis suaveolens (L.) Poit essential oil from Alfenas (MG), Brazil

This study was performed to verify the influence of photoperiod, plant age and nitrogen, phosphorus and potassium availability in the essential oil composition of Hyptis suaveolens (L.) Poit from Alfenas (MG), Brazil. The plants were grown in a greenhouse and six treatments were used. These treatments were harvested at two different periods (60 and 135 day-old plants). The essential oil composition was determined by GC–MS analysis using a DB5 bonded phase column. The terpenes spathulenol (8.43–24.70%), globulol (6.89–14.55%), dehydroabietol (3.84–11.80%), α-cadinol (4.25–8.05%) and β-phellandrene (2.91–4.40%) were the major constituents found in the essential oil. Spathulenol amounts changed according to nitrogen and phosphorus availability, related to plant age. Oxygenated sesquiterpenes (33.09–49.55%) represented the main group of constituents in most of the treatments, while the amounts of oxygenated diterpenes (5.68–18.07%) increased in 135 day-old plants. In addition, a pattern of terpenoid oxidation related to the plant age was suggested. The major changes in the essential oil composition were found in 60 day-old plants grown under nitrogen and phosphorus deficiencies and extended photoperiod. In conclusion, the interaction among the tested macronutrients, photoperiod and plant age may be related to the essential oil composition of H. suaveolens from Alfenas, Brazil. Copyright © 2006 John Wiley & Sons, Ltd.
Large Particle Size Distribution in Five U.S. Cities and the Effect on a New Ambient Participate Matter Standard (PM10)

A mobile aerosol-sampling system was used to determine the large particle ambient aerosol size distribution (up to approximately 100 μm particle diameter) in five cities across the United States: Birmingham, Alabama; Research Triangle Park, North Carolina; Philadelphia, Pennsylvania; Phoenix, Arizona; and Riverside, California. A mobile wide range aerosol classifier (WRAC) developed at the University of Florida was used. The study shows that any measurement of ambient particulate matter with a size-fractionating inlet sampler will be influenced by the ambient particle size distribution. Mass distribution measurements determined by the WRAC were compared with mass measurements obtained simultaneously using TSP Hi-Vol and 15 μm cut-size inhalable particulate network samplers. Aerosol size-classification results showed the presence of a large particle mass mode at all sites sampled. The position and magnitude of the large particle mode varied and was not a simple function of concentration. The percentage of .
Micromilling of titanium alloys : a comparison between workpieces produced by casting, ECAP and 3D printing (SLM)

Propriedades como boa resistencia a corrosao e biocompatibilidade assim como uma resistencia mecânica satisfatoria fazem do titânio e suas ligas um otimo candidato para aplicacao na industria medica. Titânio comercialmente puro (CP-Ti) e o material metalico ideal para o uso na fabricacao de implantes dentarios ja que a adicao de elementos de liga pode alterar sua biocompatibilidade. Porem, CP-Ti apresenta limitacoes em suas propriedades mecânica para aplicacao em certos implantes. A liga Ti-6Al-4V e a liga de titânio mais comumente usada em implantes biomedicos. Usinagem e um dos principais processos de fabricacao envolvidos na fabricacao de implantes e microfresamento e um dos processos que podem ser utilizados. A proposta desta tese e analisar e comparar a usabilidade no microfresamento de quatro materiais diferentes baseados em titânio: titânio comercialmente puro convencional, Ti-6Al-4V convencional, CP-Ti processado por extrusao por canal angular (ECAP) e Ti-6Al-4V produzida por fusao seletiva a laser (SLM). A usabilidade foi analisada considerando forcas de corte, rugosidade de superficie, formacao de rebarbas e morfologia dos cavacos. As propriedades mecânicas dos materiais tambem foram analisadas assim como sua influencia nos fatores. Foi realizado um planejamento de experimentos variando o avanco por dente de 0,5 a 4,0 µm para que uma possivel regiao de ploughing fosse identificada. Apesar de apresentar resistencia e dureza maiores, o material produzido por SLM apresentou a melhor usabilidade entre os materiais. Obtiveram melhores rugosidades de superficie, melhor formacao de rebarba, um bom comportamento do cavaco e as forcas de corte foram maiores apenas que o CP-Ti, que apresenta os piores valores de resistencia mecânica.
Correction to ‘Unsteady convective diffusion with interphase mass transfer’

In the above-specified paper (Sankarasubramanian & Gill 1973), equations (48a) and (75) should read I(j, l) = I(l, j)= ∫1 0 y3J0(μjy)J0(μlydy = 2(2β2+μ2j+μ2l / (μ2j –μ2l)2J0(μj)J0(μl) (j ≠ l), K2 ≈ 1/(Pe)2 + 64(1+6/β)λ21 Ʃ ∞ l=1λ2l+1 / (λ2l+1 – λ21)5∙
Structural and superconducting behaviour of Mg- and Zn-substituted YBa2Cu3O7-δ

Abstract Effects of doping YBa2Cu3O7-δ with Mg and Zn on its crystallographic structure and superconducting behaviour have been investigated. Orthorhombic structure is retained upto Mg/Cu ratio of 0.12 (the highest investigated here), but Tc decreases rapidly with the level of Mg-doping. The effects produced by Mg-doping are very similar to those due to Zn-doping investigated by the present authors as well as by others. Neutron diffraction measurements have been carried out on two substituted materials: YBa2Cu2.82Mg0. 18O7-δ and YBa2Cu2.82Zn0. 18O7-δ. Both Mg- and Zn-dopants show strong tendency of occupying Cu(II)-sites in the unit cell. In the case of Mg-doping, however, a strikingly different feature is the concomitant depletion of oxygen at the O3-sites by an amount nearly equal to the Mg-concentration.
The Oil from Mentha rotundifolia as Green Inhibitor of Carbon Steel Corrosion in Hydrochloric Acid

The corrosion inhibition potentials of Mentha rotundifolia oil on carbon steel in 1 M HCl was studied at different concentrations via gravimetric, electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization techniques. Polarization curves reveal that Mentha rotundifolia oil is a mixed-type inhibitor. Changes in impedance parameters (charge transfer resistance Rt, and double-layer capacitance Cdl) were indicative of adsorption of Mentha rotundifolia on the metal surface, leading to the formation of a protective film. The effect of the temperature on the corrosion behavior with addition of the optimal concentration of Mentha rotundifolia oil was studied in the temperature range 308 and 338 K. Adsorption of oil on the carbon steel surface is found to obey the Langmuir adsorption isotherm. Attempts to explain the inhibitory action were carried out using density functional theory (DFT) at B3LYP/6-31G(d,p) level. Quantum chemical parameters most relevant to its potential action as corrosion inhibitor such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap (ΔE), and Mulliken charges have been calculated and discussed. The theoretical results were found to be consistent with the experimental data.
Seaweed: Chemical composition and potential food uses

Abstract Chemical components of seaweeds—carbohydrates, proteins and low molecular weight nitrogenous compounds, minerals, lipids, vitamins, volatile compounds, and pigments—are reviewed in relation to potential food uses. The nutritive values of seaweeds are briefly discussed. Bioactive compounds found in seaweeds are also discussed for pharmaceutical uses or toxicity. Finally, practical uses of seaweeds as food in Japan are described.
The entropic impact of tethering, multivalency and dynamic recruitment in systems with specific binding groups

This Highlight Article discusses the important yet frequently overlooked entropic effects in soft matter systems that have one or more tethered binding groups. We show that the effective interactions depend sensitively on a combination of configurational, combinatorial and translational entropy factors, which have to do with the tethering of the binding groups, the binding state multiplicity in multivalent systems, and the dynamic recruitment of surface-mobile binding groups. Importantly, these entropic effects can give rise to qualitatively new behavior, e.g. in the phase behavior of DNA-functionalized colloids or in the targeting of ligand-functionalized nanoparticles to cell receptors. A better understanding of the thermodynamics of tethered (multivalent) bond interactions thus impacts a wide range of fields, including soft materials science, biophysics, nanomedicine and biosensing, supramolecular and colloidal self-assembly, and nanofabrication.
Studies on Water Transport through the Sweet Cherry Fruit Surface: V. Conductance for Water Uptake

Rain-induced cracking of sweet cherry (Prunus avium L.) fruit is thought to be related to water absorption through the fruit surface. Conductance for water uptake (gtot. uptake) through the fruit surface of 'Sam' sweet cherry was studied gravimetrically by monitoring water penetration from a donor solution of deionized water through segments of the outer pericarp into a polyethyleneglycol (PEG) containing receiver solution. Segments consisting of cuticle plus five to eight cell layers of epidermal and hypodermal tissue were mounted in stainless steel diffusion cells. Conductance was calculated from flow rates of water across the segment and the difference in osmotic potential between donor and receiver solution. Flow rates were constant up to 12 hours and decreased thereafter. A log normal distribution of gtot. uptake was observed with a median of 0.97 × 10 -7 m·s -1 . Further, gtot. uptake was not affected by storage duration (up to 71 days) of fruit used as a source of segments, thickness of segments (range 0.1 to 4.8 mm), or segment area exposed in the diffusion cell. Osmolality of the receiver solution in the range from 1140 to 3400 mmol·kg -1 had no effect on gtot. uptake (1.45 ± 0.42 × 10 -7 m·s -1 ), but gtot. uptake increased by 301% (4.37 ± 0.46 × 10 -7 m·s -1 ) at 300 mmol·kg -1 . gtot. uptake was highest in the stylar scar region of the fruit (1.44 ± 0.16 × 10 -7 m·s -1 ) followed by cheek (1.02 ± 0.21 × 10 -7 m·s -1 ), suture (0.57 ± 0.17 × 10 -7