Miracle-dz/UniFAR-FTUs huggingface dataset:
Characterization of Andosols in Yakushima Island

We examined soils derived from volcanic ash of Kikai-Akahoya tephra on Yakushima Island, Japan, and classified them according to the Unified Soil Classification System of Japan, 2nd Approximation (USCSJ 2nd) and the World Reference Base for Soil Resources (WRB). Five pedons with horizons showing high (>20%) volcanic glass content were investigated. Soils developed under evergreen broad-leaved forests had high acid oxalate-extractable aluminum (Alo) and acid oxalate-extractable silicon (Sio) concentrations, and low acid oxalate-extractable iron (Fe)/dithionite-citrate-extractable Fe ratio. This indicates a warmer climate and less severe leaching conditions compared with soils developed under coniferous forests dominated by Cryptomeria japonica and grasslands dominated by Pseudosasa owatarii. All soils contained considerable amount of hydroxyl-Al-interlayered 2:1 clay minerals. The surface horizons of the pedons developed under the cool-temperate C. japonica forests contained smectite as a result of podzolization. However, the surface horizon of the pedon developed under cool-temperate P. owatarii grasslands did not contain smectite. All pedons belonged to the Kuroboku soils great group (USCSJ 2nd) and Andosols (WRB). Pedons in mountainous areas did not contain horizons with more than 6 g kg−1 of Sio and hence were classified as non-allophanic Andosols. In mountainous areas, it was observed that allophane formation was inhibited by Al leaching due to intense rainfall (>10,000 mm year−1); Al consumption due to the formation of the Al-humus complex; and Al incorporation into the interlayers of vermiculite. The low soil water pH [pH(H2O)] and leaching of silicon (Si) in mountainous areas would support these anti-allophanic effects.
Molecular dynamics simulations of microwave effects on water using different long-range electrostatics methodologies

Non-equilibrium molecular dynamics (NEMD) simulations of water have been carried out in the presence of an external electromagnetic field of frequency 100 GHz and RMS intensity 0.1 V/Å in the isothermal–isobaric ensemble from 260 to 400 K and in the pure Newtonian case from ambient temperatures to the supercritical state. The rigid, non-polarizable SPC, SPC/E, TIP4P, TIP4P-Ew and the polarizable TIP4P-FQ potentials were used for a system of 256 molecules, along with both the Lekner and Ewald techniques to handle long-range electrostatics, in an effort to assess the impact of different long-range electrostatics methodologies on the results. Significant alterations in molecular mobility and hydrogen bonding patterns were found relative to zero-field conditions. The heating profiles were compared to that predicted from a macroscopic energy balance, and the TIP4P-FQ model was found to be superior in this aspect. Although the Lekner and Ewald techniques yielded similar results in the case of the non-polarizable potentials, some significant differences were noted between them for the TIP4P-FQ model at lower temperatures.
Influence of Some Starch Mucilages on Compression Behaviour and Quality Parameters of Paracetamol Tablets

Aims: To evaluate the effect of mucilages of natural and pregelatinized forms of trifoliate yams, rice and official corn starch binders on a paracetamol tablet formulation. Methodology: Natural starches from twotrifoliate yam varieties, and rice were isolated and pregelatinized. Both starch forms were then incorporated into a paracetamol tablet formulation as binders. The influence of the binders on compaction of granules and quality of tablets was assessed. Par ticle, bulk and tapped densities were measured for all the batches of the prepared paracetamol granules. The Heckel and Kawakita plots from which mean yield pressure, P y and another pressure term P, which indicates the pressure required to reduce the volu me of the granule bed by 50%, were derived respectively. Both were employed to assess the compaction behaviour of the granules. Quality of the compressed tablets was studied using tensile strength, friability, disintegration time and dissolution properties as evaluation parameters. Results:Pregelatinized starch mucilages generally show lower values of both P yand Pk than natural starch mucilages. Increased concentration of starch mucilage binder also yielded lower values of both P
Monodisperse Nanoparticles of Ni and NiO: Synthesis, Characterization, Self‐Assembled Superlattices, and Catalytic Applications in the Suzuki Coupling Reaction

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In‐line and in situ monitoring of semi‐batch emulsion copolymerizations using near‐infrared spectroscopy

This article shows that near-infrared spectroscopy (NIRS) can be used efficiently for the simultaneous in-line and in situ monitoring of monomer (methyl methacrylate, MMA, and butyl acrylate, BuA) and polymer concentrations in the reaction medium during seeded semibatch emulsion copolymerizations. A series of actual reaction experiments was planned to allow the proper obtainment and selection of calibrating samples. Partial least squares (PLS) was used to build three independent calibration equations in the range of 1100-1900 nm, which were used to successfully monitor some disturbed reactions in-line.
Degradation of cellulose and cellulose derivatives by acid hydrolysis

The acid hydrolysis of cellulose and the cellulose derivatives hydroxyethyl cellulose, methyl cellulose and carboxymethyl cellulose have been investigated. The degradation was followed viscometrically and by end group analysis. It was found that the viscoxity-molecular weight relationship deviated from the modified STAUDINGER equation, the exponent a is increasing with decreasing molecular weight. The influence of acid concentration and temperature on the degradation rate was studied. It was found that the different cellulose derivatives exhibit quite similar degradation characteristics.
Low-Temperature Drying Using a Versatile Heat Pump Dehumidifier

Abstract A drying system incorporating a commercial 2.3 kW heat pump dehumidifier was designed and constructed. The HPD was equipped with an external water-cooled condenser that rejected excess heat out of the system. The design of the system allowed for conducting drying with recirculation of air as well as use of electrical heaters. In an open mode, the drying could be carried out simultaneously with room dehumidification and water heating in the secondary condenser. Drying experiments were conducted with apple and comparisons were made between HPD assisted drying (partial and complete) and hot air drying (at 45 and 65°C). The HPD dried fruit exhibited better rehydration properties than the hot air dried samples. Water activity of the HPD dried samples was noticeably lower than that of the hot air dried samples at the same water content, indicating that the residual moisture was probably held under higher tension in the former. In terms of energy consumption, the process of HPD assisted drying is more expensive as much of the energy input is rejected at the secondary condenser as excess heat.
Simple One-Pot Synthesis of New Derivatives of the Macrocyclic Aminal 1,3,7,9,13,15,19,21-Octaazapentacyclo-[19.3.1.13,7.19,13.115,19]octacosane (OAPO)

Abstract A series of 2,2′-(dihydropyrimidine-1,3(2H,4H)-diyldimethanediyl)bis(substituted-phenols) was synthesized using a Mannich-type reaction between the macrocyclic aminal 1,3,7,9,13,15,19,21-octaazapentacyclo[19.3. 1.13,7.19,13.115,19]octacosane (OAPO) (1) and substituted phenols in basic media. These previously unreported compounds were separated from the reaction mixture by column chromatography in highly pure form with 25–75% yields. The most stable conformer was predicted using AM1-type semiempirical quantum chemical calculations. GRAPHICAL ABSTRACT
Calculations of Dispersion Curves and Specific Heat for LiF and NaCl Using the Breathing Shell Model

The model for the lattice dynamics of alkali halides as given in a previous paper is generalized to include the case in which both ions are polarizable. Dispersion curves and density of states are calculated for LiF and NaCl at 0 °K. The Debye characteristic temperatures ΘD(T) for 0 °K and 300 °K are computed for these crystals, and good agreement with experimental values is obtained. In einer vorhergehenden Arbeit wurde ein neues Modell fur die Gitterdynamik der Alkalihalogenide vorgeschlagen. Dieses Modell wird verallgemeinert fur den Fall, das beide Ionen polarisierbar sind. Anschliesend werden die Dispersionskurven und Zustandsdichten fur NaCl und LiF bei 0 °K angegeben. Die ebenfalls berechneten Debye-Temperaturen ΘD(T) dieser Kristalle fur 0 und 300 °K stimmen gut mit experimentellen Ergebnissen uberein.
Monodispersed Gold Nanoparticles Decorated Carbon Nanotubes as an Enhanced Sensing Platform for Nanomolar Detection of Tramadol

A promising composite-modified glassy carbon electrode is fabricated by electrodeposition of mono-dispersed gold nanoparticles onto carbon nanotubes (AuNPs/CNTs/GCE). The electroanalysis of Tramadol (TRA) was achieved by different electrochemical techniques. The effect of different parameters including pH, concentration and potential scan on the oxidation current signal of TRA was investigated. Large excess of ascorbic acid (AA) and uric acid (UA) with a maximum molar ratio of 1/1000 and 1/100, respectively, did not interfere with the response of TRA. The detection limit with high sensitivity is 68 nM. TRA was successfully determined in pharmaceutical dosage forms, without any pretreatment of the samples.
COMPARISON OF CdS AND ZnS THIN FILMS PREPARED BY CHEMICAL BATH DEPOSITION

In this paper, we reported a comparative study of process and structural characterization of cadmium sulfide (CdS) and zinc sulfide (ZnS) thin films by chemical bath deposition (CBD) technique. Their deposition process is similar which clearly shows three different growth phases, a none-film one, a quasi-linear one, and a saturation one. And the growth rate of CBD-CdS is higher than that of CBD-ZnS. Through calculating the activation energy of reaction, we can conclude that the rate determining step of CBD-CdS in the deposition process is a chemical one, in contrast with the CBD-ZnS in which the determining step can be a diffusion step. The XRD analysis of the as-deposited films shows that the CBD-CdS films present cubic and hexagonal mixed structure and CBD-ZnS films are in cubic ZnS structure. The deposition time significantly influenced the crystal structure of CdS thin film. Transmission measurement shows that when the wavelength is below 500 nm, the optical transmission of CBD-ZnS film is higher than that of CBD-CdS film. Optical transmission of both CBD-ZnS and CBD-CdS films is about 90% when the wavelength is over 600 nm. The band gap (Eg) value of CBD-CdS is about 2.41 eV and that of CBD-ZnS is about 3.51 eV.
Polarity of ionic liquids determined empirically by means of solvatochromic pyridinium N-phenolate betaine dyes

Solutions of the zwitterionic betaine dye 2,6-diphenyl-4-(2,4,6-triphenylpyridinium-1-yl)phenolate are solvatochromic, thermochromic, piezochromic, and halochromic. That is, the position of the longest-wavelength intramolecular CT absorption band depends on the solvent polarity, solution temperature, external pressure, and the nature and concentration of added salts. The outstanding large negative solvatochromism of this standard betaine dye has been used to introduce spectroscopically an empirical scale of solvent polarity, called the ET(30) or ENT scale, which includes meanwhile a large number of molecular solvents and solvent mixtures. In this review, efforts to determine empirically the polarity of room-temperature ionic liquids by means of this betaine dye are summarized and discussed , because ionic liquids have gained importance as environmentally more benign new reaction media in the framework of Green Chemistry.
Measurement of the Drag Coefficient of Spherical Particles Attached to Fluid Interfaces

Abstract The drag coefficient, β, of spherical particles attached to a pure air-water interface is determined. The method is based on the measurement of the particle velocity V, under the action of a well-defined lateral capillary force F. The capillary force is created by controlled deformation of the water surface by means of a Teflon barrier whose vertical position can be precisely adjusted. The magnitude of the force is calculated by means of the theory of capillary interaction between a sphere and a vertical wall (Kralchevsky et al., J. Colloid Interface Sci. 167, 47, 1994). The drag coefficient is calculated from the ratio β = F/V at small Reynolds numbers. The dependence of the drag coefficient on the particle size and the three-phase contact angle is determined. For small spheres, which do not create substantial deformation of the fluid interface, β is always smaller than the Stokes coefficient, βs - 6 πηa (η is the water viscosity and a is the particle radius). For large spheres, however, β can be greater than βs. This higher hydrodynamic resistance can be explained by the presence of a curved meniscus around heavier particles. The measured values of β are compared with theoretical calculations and very good agreement is reached. It is demonstrated that the method is sensitive to the presence of adsorbed surfactants and that it can be used for the determination of the surface viscosity of adsorbed layers.
Molécules polaires ultra-froides : structure électronique et contrôle optique

Ce memoire s’inscrit dans le cadre des recherches sur les molecules ultra-froides, en forte expansion depuis plusieurs annees. Contrairement aux atomes, les molecules ne peuvent que tres difficilement etre refroidies par laser. Il est donc necessaire d’explorer des methodes alternatives pour parvenir a la creation de gaz moleculaires ultra-froids. Ce travail theorique s’est focalise sur une classe particuliere de molecules diatomiques heteronucleaires, presentant un moment dipolaire electrique ou magnetique intrinseque a l’origine de leurs interactions mutuelles anisotropes.Sur la base de la connaissance precise de la spectroscopie des molecules KRb et KCs (presentant un moment dipolaire electrique intrinseque notable), combinee a des resultats theoriques, nous avons modelise le refroidissement de leurs degres de liberte internes au moyen du passage adiabatique Raman stimule (STIRAP), processus laser conduisant les molecules dans leur etat fondamental absolu. Plusieurs schemas STIRAP ont ete discutes et compares entre eux du point de vue de leur efficacite.Nous avons ensuite etudie la molecule RbCa, dont la spectroscopie est encore inconnue. Cette espece est caracterisee par la presence conjointe d’un moment dipolaire electrique et magnetique permanent, qui presente un fort interet pour les possibilites de controle des interactions anisotropes qu’ils engendrent. Nous avons determine la structure electronique de RbCa par deux methodes differentes de chimie quantique, permettant ainsi de qualifier la precision des resultats. Nous avons aussi propose un schema de transitions laser conduisant a la formation de molecules froides de RbCa a partir des atomes separes.La manipulation et le piegeage de molecules repose sur la connaissance de leur reponse a un champ electromagnetique externe, caracterisee par leur polarisabilite dipolaire dynamique. Les calculs de chimie quantique entrepris plus haut nous ayant permis d’acceder a des etats moleculaires tres excites, nous avons determine cette quantite pour toute une serie de molecules diatomiques (dimeres alcalins, RbCa, RbSr,…). Nous avons ainsi pu determiner les parametres optimaux pour le piegeage laser de ces molecules.
Tailor‐made asymmetric PVDF hollow fibers for soluble gas removal

Tailor-made polyvinylidene fluoride (PVDF) asymmetric hollow-fiber membranes and their membrane modules were employed for soluble gas removal, such as H{sub 2}S from waste gas streams. This study focused on the techniques of fabricating and characterizing the PVDF asymmetric hollow-fiber membranes and their membrane modules for removal of H{sub 2}S using an aqueous solution containing 10% NaOH. A laminar parabolic velocity profile was used to characterize the flow of the H{sub 2}S gas mixture in the hollow-fiber lumen. Effects of operating conditions and the morphological structures of the membranes on the membrane`s coefficient, k{sub AM}, were examined both theoretically and experimentally. The capabilities of the hollow-fiber membranes developed for removal of H{sub 2}S from waste gas streams were evaluated and compared with conventional symmetric hydrophobic hollow-fiber membranes, such as polypropylene. An analysis of H{sub 2}S transfer across the more developed PVDF membranes reveals that the membrane`s coefficient, k{sub AM}, evaluated from its structure parameters, such as the effective surface porosity and mean radius, agreed well with the experimental data obtained from absorption experiments.
NANOSTRUCTURED ALUMINA CERAMIC MEMBRANES FOR GAS SEPARATION

Nanostructured alumina ceramic templates have been fabricated by anodizing annealed high-purity aluminium foil. Pore diameter, pore separation and thickness in these alumina ceramics can be controlled using a range of acid electrolytes and anodizing voltage profiles. Thermal development of the structure of these robust and optically clear templates have been compared using XRD, thermal analysis and 27Al MAS NMR techniques, showing that species substituted in the alumina lattice from decomposition of the acid electrolyte play a major role in determining the chemical and physical stability of the ceramic template at elevated temperatures. Deposition of ultrathin palladium films on the surface of these alumina templates creates robust membranes that enable hydrogen separation from mixed gas streams at elevated temperatures. Gas permeability measurements through these membranes as a function of temperature have demonstrated their very high selectivity for hydrogen.
Highly efficient, large area, roll coated flexible and rigid OPV modules with geometric fill factors up to 98.5% processed with commercially available materials

Highly efficient, large area OPV modules achieving full area efficiencies of up to 93% of the reference small area cells are reported. The way to a no-loss up-scaling process is highlighted: photoelectrical conversion efficiencies of 5.3% are achieved on rigid modules and of 4.2% on flexible, roll coated ones, employing a commercially available photoactive material. Exceptionally high geometric fill factors (98.5%), achieved via structuring by ultrashort laser pulses, with interconnection widths below 100 μm are demonstrated.
Sonochemical Deposition of Air-Stable Iron Nanoparticles on Monodispersed Carbon Spherules

A novel route was used to prepare “perfect spherical” monodispersed carbon with a smooth surface, which has a surface area of 8 m2/g. Air-stable iron nanoparticles with an average size of ∼10 nm were deposited on the surface of preformed carbon spherules with the aid of power ultrasound. This coating was achieved by ultrasonic irradiation of a slurry of carbon spherules and Fe(CO)5 in diphenylmethane for 90 min under an argon atmosphere. The as-prepared amorphous material was annealed in argon at 700 °C, forming air-stable iron deposited on carbon spherules. The product was characterized by XRD, TEM, EDAX, BET surface area, HR-SEM, TGA, DSC, magnetic measurements, electron paramagnetic resonance, and Raman spectroscopy.
Microstructural investigation of colloidal silver embedded in glass

Nanoparticulate composites consisting of very small silver particles embedded in near‐surface regions of glass were obtained by sodium–silver ion exchange. Colloidal silver is formed by reduction of silver ions and aggregation of silver atoms in the glass matrix at elevated temperatures. Owing to absorption bands in the visible region, the silver particles cause a coloration of the glass that depends on their size and depth distribution. From high‐resolution electron microscopy imaging of lattice plane fringes of the silver particles, size‐dependent lattice contractions are deduced that are larger than those reported in the literature for supported particles not interacting with a matrix. This effect is the more pronounced the higher the annealing temperature is during the particle formation. The increased lattice contraction is attributed to compressive stresses that arise during the ion exchange process as well as during cooling after annealing.
Director distortion in a nematic wetting layer

Nematic liquid-crystal wetting at a solid interface presents particularly interesting features when the nematic director orientation at the solid interface is antagonistic to that favoured by the emerging nematic - isotropic interface. We have used the Landau - de Gennes theory of an inhomogeneous liquid crystal to make a quantitative study of this phenomenon, for the case when the solid surface favours homeotropic anchoring but the nematic - isotropic surface favours planar anchoring. By generalizing the theory of Sheng to allow spatial variation of the director, we find a richer surface phase diagram exhibiting a prewetting line or boundary transition shifted from that discussed by Sheng, as well as a transition between two nematic wetting phases, at which the wetting layer director profile changes from a homeotropic to a distorted texture.