Miracle-dz/UniFAR-FTUs huggingface dataset:
Polymorphs of Picryl Bromide

Polymorphism is a phenomenon that has been observed often during the rich history of energetic materials development. Different polymorphs of the same compound can have different properties, which, in turn, can lead to substantial alterations in their stability and performance. Two polymorphs of the common energetic precursor, 2,4,6-trinitrobromobenzene (picryl bromide), were discovered in 1933; however, no X-ray crystal structures were reported then or have since been reported. Structural details of the two known polymorphs, the a form [triclinic, space group = P1, a = 14.8480(17) A, b = 14.8614(17) A, c = 15.3318(17) A, α = 72.762(2)°, β = 80.350(2)°, y = 60.225(2)°, V = 2803.8(6) A 3 , T = 93(2) K] and the β form [hexagonal, space group = P6 5 , a = 148812(1) A, c = 22.5449(4) A, V = 4323.69(9) A 3 , T = 294(2) K] are detailed here. In addition, three new polymorphs are also presented, the y form [triclinic, space group = P1, a = 14.9166(2) A, b = 14.9424(2) A, c = 30.3888(3) A, a = 94.729(1)°, β = 93.754(1)°, y = 119.925(1)°, V = 5805.61(12) A 3 , T = 294(2) K], the 6 form [trigonal, space group = P3 1 , a = 14.8610(7) A, c = 44.007(3) A, V = 8416.9(8) A 3 , T = 93(2) K], and the e form [triclinic, space group = P1, a = 14.9086(1) A, b = 14.9083(1) A, c = 22.6784(2) A, α = 95.245(1)°, β = 90.116(1)°, y = 119.896(1)°, V = 4344.89(6) A 3 , T = 293(2) K]. Two different "triad" motifs, consisting of C-H···O hydrogen bonds and N-O···Br dipole-induced interactions, universal to all five forms of picryl bromide will be discussed, as well as apparent nitro-π associations between adjacent layers of molecules.
Influence of organic matter from soils and sediments from various origins on the sorption of some chlorinated aliphatic hydrocarbons: implications on KOC correlations.

Sorption of nonionic compounds is strongly dependent on the content as well as the nature of the organic matter in soils and sediments. The composition and the structure of organic matter varies due to its origin and geological history and strongly influences the sorption affinity for nonionic organic compounds. Organic matter in unweathered shales and high-grade coals shows enhanced sorption (> 1 order of magnitude) compared to organic matter in recent soils or geologically young material and low-grade coals. The results obtained indicate a decrease in sorption with increasing proportions of oxygen-containing functional groups in natural organic substances. A first approximation to estimate sorption coefficients for various organic matter is provided by an empirical correlation between the hydrogen/oxygen (H/O) atomic ratio as an index of the oxidation of the organic matter and the organic carbon normalized sorption coefficients (K{sub OC}). This approximation also permits adjustment of K{sub OC} values derived from K{sub OW} data.
Combined elastic strain and macroscopic stress characterization in polycrystalline Cu thin films

This work introduces a new simple approach to determine experimental X-ray elastic constants (XECs) of thin films by coupling the sin2ψ method and the substrate curvature technique. The approach is demonstrated on polycrystalline Cu thin films with the thickness 200, 800, and 2400 nm deposited on Si(100) substrates. Applying synchrotron radiation, the elastic strains in the films are determined using sin2ψ method while the macroscopic stresses are assessed by measuring the substrate curvature. The stresses are calculated using the Stoney formula from the radius of substrate curvature determined by the rocking curve measurement of substrate 400 reflection at different sample positions. Results show that the magnitude of the macroscopic stress in the films is proportional to the magnitude of the slope in the sin2ψ plots. On the basis of this observation, XECs of the films were calculated showing no dependence on the film thickness. The characterization of the samples was performed at the synchrotron source Hasylab.
Where do accents come from? Factors affecting the degree of foreign-accented Italian

Following similar research on non-native speech, in this paper we assessed the degree of perceived foreign-accented Italian. This is an extensive study on 6 accents (i.e. English, German, French, Romanian, Spanish, and Russian, in comparison to L1 Italian), supported by a database of 42 speakers whose performance was evaluated by 288 Italian listeners, using a six-points scale. Such an approach allowed us to perform comprehensive descriptive and inferential analyses, the outcomes of which suggested that while having comparable levels for all variables, some accents (i.e. German and Spanish) are perceived as being stronger than others. Additionally, it seems that the degree of perceived foreign accent may be predicted by speaker-dependent variables generally ascribable to the quality and quantity of input received (i.e. presence/absence of pronunciation training) and proficiency. Finally, the samples of read speech were perceived as more accented than those of spontaneous speech, presumably as a result of the fact that speakers might not be fully familiar with written Italian.
PROTOPANAXADIOL SAPONINS IN THE CAUDEXES AND LEAVES OF PANAX NOTOGINSENG COULD BE THE MAIN CONSTITUENTS THAT CONTRIBUTE TO ITS ANTIDEPRESSANT EFFECTS

Objective: We previously found that total saponins, purified from the caudexes and leaves of Panax notoginseng (SCLPN), had antidepressant effects. In the present study, we investigated saponin monomers of SCLPN that may be the main constituents that contribute to the antidepressant effects of SCLPN. Methods: Three effective fractions of SCLPN, purified using a macroporous resin method, at doses of 50 and 100 mg/kg were tested in four different animal models of stress, including the learned helplessness test, tail suspension test, forced swim test, open field test, and reserpine-induced syndrome model. Using the same models of stress and the same doses, we then evaluated the antidepressant effects of four main and representative saponin monomers (ginsenosides Rd, Rb1 and Rg1 and notoginsenoside R1) in different effective fractions. We also examined the effects of Rd and Rb3 on monoamine neurotransmitter levels. To investigate the biotransformation of Rb1 and Rb3 orally administered in mice, Rb1 and Rb3 metabolites in blood and brain were determined by high-performance liquid chromatography. Results: Effective fraction A and C exerted greater antidepressant effects than fraction B in the behavioral tests and reserpine-induced syndrome model. Among the four saponin monomers, Rd had the strongest antidepressant effects, which improved depressive-like behavior in all four animal models of depression. We then found that Rb3 (50 and 100 mg/kg) and Rd (100 mg/kg) increased the levels of 5-hydroxytryptamine, dopamine, and norepinephrine, whereas 50 mg/kg Rd had no effect on the levels of these three neurotransmitters. Ginsenoside Rh2, C-K, and 20 (S)-protopanaxadiol saponins were detected in blood samples from mice that received Rb1 and Rb3, and protopanaxadiol saponins were found in the brain. Conclusion: The present results indicate that protopanaxadiol saponins in SCLPN have potential antidepressant-like effects.
Comprehensive and Accurate Control of Thermosensitivity of Poly(2-alkyl-2-oxazoline)s via Well-Defined Gradient or Random Copolymerization

The lower critical solution temperature (LCST) of the poly(2-alkyl-2-oxazoline)s (POx) was precisely tuned over a broad range of temperatures via the well-defined gradient or random copolymerization between 2-n-propyl-2-oxazoline (nPrOx) and either 2-isopropyl-2-oxazoline (iPrOx) or 2-ethyl-2-oxazoline (EtOx). All the copolymerizations were cationically initiated by methyl p-tosylate at the optimum condition (42 °C in acetonitrile) for the living polymerization, resulting in an extremely narrow molecular weight distribution (Mw/Mn ≤ 1.05). It was determined from the composition analysis by 1H NMR and MALDI−TOF mass spectrometry that the respective monomer reactivity ratios were found to be 3.15 and 0.57 for nPrOx and iPrOx, respectively, sufficiently different to form the gradient copolymers P(nPrOx-grad-iPrOx), and 1.28 and 1.04 for nPrOx and EtOx, respectively, indicating the favorable formation of the random copolymers P(nPrOx-ran-EtOx). Both gradient and random copolymers followed a simple and practic.
The Defensive Chemistry of Land and Water Beetles

Wherever life forms have arisen, they have had to defend themselves, even on the lowest levels, against their own kind. Darwin called this the struggle for life. The following discussion shows that this struggle can be carried on chemically with compounds of widely differing classes. Examples of defensive substances found are hot quinones in bombardier beetles, and weak and strong carboxylic acids, phenols, terpenes, steroids, and alkaloids in other Adephaga.
Variable-focus liquid lens for portable applications

The meniscus between two immiscible liquids can be used as an optical lens. A change in curvature of this meniscus by electrowetting leads to a change in focal distance. We demonstrate that two liquids in a tube form a self-centered tunable lens of high optical quality. Several properties were studied, such as optical performance, electrical characteristics and dynamic behavior. We designed and constructed a miniature camera module based on this tunable lens and show that it is very well suited for use in portable applications.
Comparison of Measured Particle Lung-Deposited Surface Area Concentrations by an Aerotrak 9000 Using Size Distribution Measurements for a Range of Combustion Aerosols

Surface area in addition to mass concentration is increasingly being emphasized as an important metric representing potential adverse health effects from exposure to inhaled particles. Lung-deposited surface area (SA) concentrations for a variety of aerosols: coal, biomass, cigarette, incense, candle, and TiO2 were measured using an AeroTrak 9000 (TSI Incorporated) and compared with those calculated from number size distributions from a scanning mobility particle sizer (SMPS). Three methodologies to compute the SA concentrations using the International Commission on Radiological Protection's (ICRP) Lung Deposition model and an SMPS were compared. The first method calculated the SA from SMPS size distributions, while the second method used lognormal size distribution functions. A third method generated a closed-form equation using the method of moments. All calculated SMPS SA data against which the measured SA data were compared were generated using the first method only; however, the SA concentrations calculated from each of the three methods demonstrated strong correlations with each other. Overall, results between measured and calculated lung-deposited SA indicated strong positive linear associations (R 2 0.78 - >0.99), moderately dependent on the type of aerosol. In all cases, the measured SA concentrations slightly underestimated those calculated from the SMPS data, with the exception of coal combustion particles. Although some dependency on aerosol material exists, the instrument measuring lung-deposited SA demonstrated consistent reliability across a range of concentrations for a range of materials. For optimal results however, applying a correction factor (CF) before taking the instrument to the field is recommended. Copyright 2013 American Association for Aerosol Research
Graphene oxide modified polyamide nanofiltration membrane with improved flux and antifouling properties

Organic–inorganic hybrid materials are considered the most promising candidates in the preparation of nanofiltration (NF) membranes. The incorporation of nano-particles in a polymer matrix has provided a new approach for the preparation of membranes with enhanced permeability, high selectivity and improved anti-fouling properties. In this study, polyamide (PA) nanofiltration (NF) membranes embedded with various graphene oxide (GO) contents to improve the membrane flux and anti-fouling properties are proposed and successfully prepared for desalination applications. The prepared PA/GO membranes exhibited much higher flux than did pristine PA membranes. A twelve-fold increase in water flux, with a negligible change in salt rejection, was observed after incorporating GO (0.2 wt%) in the PA membrane. Addition of GO also provided a significant improvement in the anti-fouling property of the membrane due to an increase in the hydrophilicity of the membrane. These results indicate that incorporation of GO into a PA membrane can effectively enhance its hydrophilicity and consequently improve its flux and antifouling properties. Because no deleterious effect on the performance of the PA membrane was observed from this modification, this concept provides an effective way to develop high performance NF membranes with greater stability.
Egalité, fraternité, sustainabilité: evaluating the significance of regional affluence and population growth on carbon emissions

Estimates of the relative contribution of population size and economic growth to global carbon emissions out to 2100 have been made for the industrialised 'North' and populous 'South' of the planet. This was achieved by decomposition of the terms in the 'sustainability' (or IPAT) equation. Historic data, alongside future IPCC emission scenarios, were used to analyse likely changes in CO2 emissions over time. Economic wealth was found to be the most significant driver of such emissions in the industrialised world during the 21st Century. In the South, regional population and economic growth are each likely to play a significant role in affecting future levels of year-on-year carbon emissions. Nevertheless, the cumulative build-up of atmospheric CO2 concentrations is largely a consequence of historic emissions released by the North since the start of its 'industrial revolution' around 1850.
Application of Silica Gel to Metal Ion Sorption: Static and Dynamic Removal of Uranyl Ions

As an alternative to standard processes for the removal of heavy metals from low content effluents, silica gel was used experimentally to sorb dissolved uranium. Batch experiments show that rapid sorption occurs with a first phenomenon instantaneously reducing the metal concentration followed by a second sorption phenomenon of surface precipitation. This conclusion is in agreement with the sorption isotherms observed and with the effect of pH, related to the correlation existing between pH of hydrolysis and pH of effective sorption. Column studies show a good correlation between the experimental data and the calculated break-through curves obtained by the Adams-Bohart or related derived models, and the Clark model. An empirical method of prediction of 10% breakpoint, based on the estimated slope of the break-through curve obtained at 50% of the influent and on the saturation batch concentration in the sorbent, gives a good correlation, for both models cited above, between empirical calculated values and e.
Improvement of Physico-Mechanical Properties of Radiation-Vulcanised Natural Rubber Latex Films by Adding Urea

The role of urea as an additive on the physico-mechanical properties of radiation vulcanised natural rubber latex (RVNRL) films was investigated. RVNRL films were prepared by the addition of urea with the concentration range 0–1.0 phr (parts per hundred rubber) and irradiated with various radiation doses (0–20 kGy). The concentration of urea and radiation doses were optimised and found to be 0.5 phr urea and 12 kGy radiation dose. Tensile strength, tear strength and cross-linking density of the rubber films increased with increasing the concentration of urea as well as radiation doses. The tensile and tear strengths of the films enhanced by 39 and 41%, respectively, at the optimum conditions. Elongation at break, permanent set and swelling ratio of the films decreased with increasing urea concentration and radiation doses until they attained approximately constant values.
Complex formation and growth at the Cr– and Cu–polyimide interface

In this paper we describe a detailed experimental and theoretical investigation of the initial stages of formation of the metal/polyimide interface. Core and valence level spectroscopies combined with ab initio quantum‐chemical calculations have permitted a unique interpretation of the interface growth in terms of charge transfer complex formation between the deposited metal atom and the underlying polymer. The detailed evidence as well as implications concerning metal layer adhesion will be discussed.
Analysis of Struvite Precipitation in Real and Synthetic Liquors

Struvite, magnesium ammonium phosphate, is a mineral that causes a range of problems due to fouling in wastewater and sludge treatment works. Equipment susceptible to struvite encrustation includes pumps and pipework. Struvite formation was investigated at Coleshill Sludge Destruction Plant (SDP) using jar tests on real and synthetic sludge liquors. A computer model predicting struvite precipitation potential (SPP) was compared to these results to develop a greater understanding of struvite precipitation. The pH values ranged from 6.8 to 9.5, with masses of struvite formed ranging from Omg I −1 at pH values below 7.5 to values exceeding 350mg I −1 at pH values above 8.8. Data from the jar tests were compared with a crystalline deposit taken from Coleshill SDP. Struvite was identified as the scale that had reduced the bore of a pipe carrying centrate liquor from 150 mm to 60 mm in just 12 weeks. X-ray diffraction analysis and dissolution experiments were used to identify the purity of struvite precipitates formed in both real systems and the simulated precipitation experiments using jar tests with respect to magnesium and phosphorus concentrations.
Hyporheic Zone in Urban Streams: A Review and Opportunities for Enhancing Water Quality and Improving Aquatic Habitat by Active Management

Abstract Tremendous opportunities exist for enhancing water quality and improving aquatic habitat by actively managing urban water infrastructure to operate in conjunction with natural systems. The hyporheic zone (HZ) of streams, which is the area of active mixing between surface water and groundwater, is one such system that is overlooked by many water professionals, because the state of the science on this topic has not been transferred into practice. As a biogeochemically active zone, the HZ offers great potential to provide natural treatment of organic compounds, nutrients, and pathogens in urban streams, which are often strongly impacted by flow modifications and water pollution. Reliable treatment is most likely in streams in which the majority of flow occurs through the HZ, the flow is aerated, and sufficient residence times occur, which may be limited to specific channel morphologies and seasons. Integration of the HZ into stream management plans could also provide quality habitat in a landscape w.
Optimum shape design for surface of a porous slider bearing lubricated with couple stress fluid

Porous‐bearing performance can significantly benefit from optimally designing the shape of the bearing. The present paper introduces an approach for designing the optimum shape of a slider bearing using an inverse method. The proposed approach utilises a sequential quadratic programming algorithm to minimise friction subject to load and centre of pressure requirements specified by the designer. Bearing characteristics, such as friction, load and centre of pressure, are obtained by solving a modified Reynolds‐type equation numerically using the finite difference method. The modified Reynolds equation is derived on the basis of Stokes' microcontinuum theory of couple stress fluids, which is used to study non‐Newtonian lubricants. Results show that the optimisation approach reduces the coefficient of friction. In addition, the dimensionless slip parameter is shown to be the most significant parameter affecting optimal friction. Copyright © 2008 John Wiley & Sons, Ltd.
Use of tukhm-e-balangu ( Lallemantia royleana ) as a Stabilizer in set type Yogurt

Gums and mucilage’s possess numerous food industrial applications. Lallemantia royleana seeds contain about 31% of crude fiber that offers it to be used as a suitable stabilizer in many foods. The present study was aimed to introduce L. royleana seeds as yogurt stabilizer instead of gelatin. The yogurt was prepared by the standard method. The tukh malanga in the powder form, was added to the milk after pasteurization @ 0.15%, 0.2% and 0.25% concentration. The yogurt was stored at 4±2 o C for 20 days and analyzed for different physiochemical (pH, titratable acidity, synersis, water holding capacity, total solids, viscosity, hardness, fat, protein and ash), microbiological and sensory attributes at specified day intervals. The utilization of stabilizer and its rate of incorporation affected the given attributes. Among different concentrations of L. royleana , Y3 (with 0.25% L. royleana ) gave best results for physical and chemical parameters but Y2 (with 0.20% L. royleana ) attained highest score for overall sensory acceptability throughout the storage period. It was also committed from data incorporation of L. royleana into yogurt promoted an overall effective outcomes for sensory evaluation although physicochemical and microbiological results were almost comparable with yogurt containing gelatin.
Synthesis of Green Colored Photochromic 6′-Arylamino Spiro [2H]Naphth[1,2-b]oxazines

The published route to a series of 6′-arylamino substituted photochromic spirooxazines has been investigated with improvements made to perform the synthesis in satisfactory yield. The route has been exemplified with several novel derivatives prepared (including hydroxyl functionalised). Additionally, a one-pot procedure for the conversion of suitably functionalized 1,2-naphthoquinones into the photochromic compounds is reported.
New routes to copper sulfide nanostructures and thin films

The copper(II) complex of 1,1,5,5-tetra-iso-propyl-2-thiobiuret [Cu(SON(CNiPr2)2)2], has been synthesized and its single crystal X-ray structure determined. The complex has been used as a single source precursor for the preparation of copper sulfide nanoparticles by solution thermolysis. The nanoparticles synthesized had various morphologies including spherical, hexagonal disks, and trigonal crystallites; depending on the reaction temperature, concentration of the precursor and the growth time. Thermolysis experiments in oleylamine produced Cu7S4 nanoparticles as a mixture of roxbyite (monoclinic) and anilite (orthorhombic) phases. Pure anilite Cu7S4 nanoparticles were obtained when a solution of precursor in octadecene was injected into hot oleylamine whereas, djurleite Cu1.94S nanoparticles were obtained when a solution of the precursor in oleylamine was injected into hot dodecanethiol. The optical properties of the pure anilite Cu7S4 phase and the djurleite Cu1.94S are consistent with indirect band gap materials. The complex was also used for the preparation of copper sulfide thin films by aerosol assisted chemical vapour deposition (AACVD). Powder X-ray diffraction (p-XRD) patterns of the thin films showed the deposition of a mixture of cubic CuS2 and hexagonal Cu2S phases at all temperatures. Scanning Electron Microscopy (SEM) of copper sulfide films showed spherical crystallites from reaction at 280 °C, cuboids at 320 °C and plate like crystallites between 360 and 400 °C. Transmission Electron Microscopy (TEM) of material scratched from thin films showed nanoplates of copper sulfides with 25–30 nm in width.