Miracle-dz/UniFAR-FTUs huggingface dataset:
Crystal and molecular structure of dichloro(1,10-phenanthroline)dimethyltin(IV), Me2Sn(1,10-phenanthroline)Cl2, determined by neutron diffraction

Abstract The tin atom in Me2Sn(phen)Cl2 is located on a crystallographic site of symmetry m2m and exists within a distorted octahedral geometry defined by a C2Cl2N2 donor set with the tin-bound methyl groups occupying trans-positions. A two-dimensional array stabilised by C–H · · · Cl interactions is established in the crystal structure. Crystal data for Me2Sn(phen)Cl2: C14H14Cl2N2Sn, M = 399.90, orthorhombic space group Cmcm, a = 11.359(2), b = 18.910(5), c = 7.536(2) Å, V = 1618.7(11) Å3, Z = 8, R = 0.073.
Preparation of diaryl sulphides

A new and simple method is described for the preparation of symmetrically and asymmetrically substituted diaryl sulphides from sodium thiophenolates and halogenated aromatics by heating in a suitable solvent, preferably dimethylformamide. Formation of poly-substituted products may be suppressed by using an excess of the halogenated aromatic hydrocarbon.
The proton exchange cross-relaxation model of water relaxation in biopolymer systems

A general theory of water proton relaxation in aqueous biopolymer systems is presented which includes the effects of fast exchange between water and biopolymer protons as well as secular dipolar cross-relaxation. Transverse, longitudinal and rotating frame relaxation are treated under conditions of selective or non-selective excitation. It is argued that in dilute globular protein solutions the contribution of hydration (or ‘bound’) water to the relaxation is minor compared with the dominant effects of fast proton exchange. The problems arising in gels and water-poor systems are discussed.
Large-Scale, Noncurling, and Free-Standing Crystallized TiO2 Nanotube Arrays for Dye-Sensitized Solar Cells

Large-area noncurling crystallized free-standing TiO2 nanotube (TNT) arrays have been fabricated by a two-step anodization process. These free-standing crystallized TNT arrays can be easily transferred to fluorine-doped tin oxide glass substrates without any crack. Furthermore, the investigation of these crystallized free-standing TNT arrays in dye-sensitized solar cells (DSSCs) was carried out and showed a roughly 100% enhanced conversion efficiency compared with that of the TNT array on a Ti substrate.
Special effects of an unusually large neutral to radical cation geometry change. Adiabatic ionization energies and proton affinities of alkylhydrazines

High-pressure mass spectrometry was used to measure adiabatic ionization potentials and proton affinitias for hydrazine, methylhydrazine, 1,l-dimethylhydrazine, and six tetraalkylhydrazines. Unusually large relaxation energies in the radical ions, which have VIP - aIP = 1.4-1.6 eV when only H and normal alkyl substituents are present, compared to 0.7 eV for typical amines, reflect the stabilization of the nearly planar hydrazine radical cations by charge delocalization in their three-electron T bonds. The proton affinities of hydrazines are lower than those of comparable amines by 4-6 kcal mol-I. The combined effects of lowered aIPs and lowered PAS decrease the B+-H bond-dissociation energies in protonated alkylhydrazines by ca. 20 kcal mol-I compared to those of alkylamines.
Tunable electronic and magnetic properties of graphene-like ZnO monolayer upon doping and CO adsorption: a first-principles study

Graphene-like zinc oxide monolayer (g-ZnO) is a new class of two-dimensional nanomaterials with unique new properties that is still largely unknown. This work studies the tunability of the electronic and magnetic properties of g-ZnO upon chemical doping (with B, N and C) and CO adsorption by using first-principles calculations. Both electronic and magnetic properties of g-ZnO exhibit strong dependency on its structural change and molecular adsorption. The g-ZnO with oxygen atom substituted by a C or N atom (one atom per supercell) are ferromagnetic (FM) half metal (HM), while that substituted by a B atom is an FM semiconductor. The doped g-ZnO shows strong chemisorption to CO molecule by forming A–CO bond (A = B, N or C), in contrast to the weak physisorption of the intrinsic g-ZnO. Furthermore, CO adsorption converts the N- and C-doped g-ZnO to n-type semiconductor with nonmagnetic (NM) ground states, while B-doped g-ZnO becomes a ferromagnetic half metal (FM-HM). The mechanism for property change has been investigated by analyzing their partial density of states (PDOS) upon different conditions. This study provides insights in the physical properties and chemical reactivity of g-ZnO, which could help in realizing their diverse potentials in electronic and magnetic devices.
Inorganic analysis of herbal drugs. Part II: Plant and soil analysis: Diverse bioavailability and uptake of essential and toxic elements

Eleven elements (Cu, Zn, Mn, Fe, K, Ca, Mg, Ni, Cd, Pb and Cr) in seven herbal drugs (Salviae folium, Menthae piperitae folium, Melissae folium, Lavan- dulae flos, Basilici herba, Marubii herba and Origani herba) and in rhizosphere soil samples were determined. A microwave digestion procedure preceded the measure- ments by the flame and electrothermal atomic absorption spectroscopy techniques (FAAS, ETAAS). For potentially hazardous elements and their bioavailability, BCF values were also calculated and discussed in order to identify possible sources of specific elements.
Brønsted acidic ionic liquid 1-methylimidazolium tetrafluoroborate: a green catalyst and recyclable medium for esterification

Esterification of carboxylic acids with alcohols could be carried out in a Bronsted acidic ionic liquid 1-methylimidazolium tetrafluoroborate ([Hmim]+BF4−). Good yields were obtained, and the esters produced could be easily separated from the reaction mixture without any volatile organic solvents. The ionic liquid [Hmim]+BF4− could be reused after removal of water.
Study of 1–3 PZT Fibre/Epoxy Composites with Low Volume Fraction of Ceramics

Lead zirconate titanate (PZT) fibres were prepared by the viscous suspension spinning process (VSSP). Pre-sintered PZT powder mixed with poly (acrylic acid) was spun in a spinnerette to form fibres. The diameter of the fibre was 0.4 mm. The piezoelectric and ferroelectric properties of the single fibre were studied. The piezoelectric coefficient (d33) and the remnant polarization Pr for a single fibre were found to be 490 pC/N and 26 μC/cm2, respectively, which are comparable with that in the bulk sample. The fibres were used to fabricate 1–3 PZT fibre/epoxy composites with low volume fraction of PZT (<0.2). Different theoretical models were used to calculate the piezoelectric coefficient (d33) of the composites and compared with experimental results.
Decontamination of Radioactive Cobalt, Nickel, Strontium, and Cesium from Simulate Solutions Using Tin Antimonate Columns

Abstract Three different tin antimonates with Sn:Sb ratios of 1:3.8, 1:1.2, and 13.5:1 were tested for decontamination of radionuclides (60Co, 63Ni, 137Cs, and 90Sr). The exchangers were tested in acidic solution (0.1 M HNO3) and in two floor‐drain water simulates containing Na+, Mg2+, and Ca2+ ions. High decontamination factors and processing capacities were obtained for Co, Ni, and Sr. The studied tin antimonates were applicable for column use, though clogging of the column beds did occur, particularly when treating high calcium concentration solutions.
The effect of tungsten disulphide nanoparticles on the properties of polyurethane adhesives

Thermoset-elastomer polyurethane (PU) nanocomposites were prepared using two types of tungsten disulphide (WS2) nanoparticles: inorganic fullerene-like (IF) and inorganic nanotubes (INT) through an in-situ polymerization process. The quality of dispersion was evaluated using scanning electron microscope (SEM) and the thermomechanical properties were analyzed using dynamic mechanical analysis (DMA). Addition of 1% and 3 wt. %. IFs resulted in enhancement in storage modulus of 45 and 100%, respectively, compared to the neat polymer. The enhancement using only 0.5% wt. INTs was more than 100% and then decreased with additional amount of nanotubes. While no significant change in the composite’s glass transition temperature (Tg) was observed with IF-WS2, 0.5% INT-WS2 showed a 20 °C increase of Tg. In both cases, analysis of the chemical structure using an attenuated total reflectance- Fourier transform infrared spectroscopy showed no effect of the nanoparticles on the chemical structure of the PU and wide-angle X-ray diffraction showed no change in morphology. In the case of IF-WS2 the highest peel strength was obtained with 1% wt. demonstrating a 44% improvement in peel strength. However, in the case of INT-WS2, incorporating 0.5% wt. improved the peel strength by more than 1000%. SEM analysis showed a unique development of a nodular morphology and a failure mechanism dominated by nanotube pull-out. It was concluded that the geometry of the nanoparticles (nanotubes or fullerene) has a dominant effect on the final PU nanocomposite properties.
NUTRIENT UPTAKE AND USE EFFICIENCY BY TROPICAL LEGUME COVER CROPS AT VARYING PH OF AN OXISOL

Oxisols comprise large soil group in tropical America. These soils are acidic and have low fertility. Use of tropical legume cover crops in cropping systems is an important strategy to improve fertility of these soils for sustainable crop production. Data are limited on nutrient uptake and use efficiency of tropical cover crops under different acidity levels. The objective of our study was to evaluate growth and nutrient uptake parameters of sixteen tropical legume cover crops under three soil pH (5.1, 6.5, and 7.0) of an Oxisol. Shoot dry weight was influenced significantly by pH and cover crop treatments and their interactions, indicating that cover crops used had differential responses to changing soil pH levels. Overall, shoot dry weight decreased when soil pH was raised from 5.1 to 7.0, indicating acidity tolerance of cover crops. Nutrient concentration (content per unit of dry weight), uptake (concentration X dry weight), and nutrient use efficiency (dry weight of shoot per unit of nutrient uptake) varied significantly among cover crops. The variation in nutrient uptake and use efficiency among cover crop species was associated with variation in shoot dry matter production. Significant variation among crop species in dry matter production and low C/N ratios (average value of 14.25) suggest that cover crops which produced higher dry matter yield like white jack bean, gray mucuna bean, black mucuna bean, mucuna bean ana, and lablab are important choices for planting in tropical soils to recover large amount of macro and micronutrients, and to prevent such nutrient leaching in soil plant systems.
Quantifying rhizosphere particle movement around mutant maize roots using time‐lapse imaging and particle image velocimetry

Soil surrounding a growing root must be displaced to accommodate the increased root volume. To ease soil penetration, root caps produce border cells and mucilage that lubricate the root surface, decreasing friction at the root‐soil interface. Rhizosphere deformations caused by roots with or without a functional root cap were compared to determine the effects of the root cap on sand displacement and penetration. Intact (KYS wild type) and decapped (agt1dec mutant) primary maize roots were grown in observation chambers filled with sand. Non‐destructive time‐lapse micro‐imaging combined with particle image velocimetry was used to visualize and quantify sand displacements as small as 0.5 µm caused by growing roots. Decapped (agt1dec) roots displayed typical responses of mechanically impeded roots at sand densities that did not affect intact KYS roots. Sand displacement decreased exponentially with distance from the root and extended four to eight root radii into the sand. The calculated mean sand density increase and the compressed sand area were doubled by decapping. Maximum density often occurred in front of the apex of decapped roots whereas it occurred along the sides of intact roots. Periodic variation in sand deformation was observed, probably associated with root circumnutation, which may also facilitate soil penetration. Sand particles moved alongside KYS roots more easily than they did alongside agt1dec roots. A functional exuding cap was therefore essential for efficient rhizosphere deformation and penetration by roots. Manipulating root tip, and specifically root cap, properties is a possible target for improving root penetration in hard soil.
ESTIMATE MEASUREMENT OF SOOT DIAMETER AND VOLUME FRACTION INSIDE THE BOWL OF A DIRECT-INJECTION-COMPRESSION-IGNITION ENGINE: EFFECT OF THE EXHAUST GAS RECIRCULATION

Abstract An original application of the Laser-Induced-Incandescence (LII) technique was set up to quantify soot particles inside the combustion chamber of an optically accessible Direct-Injection Diesel engine. Planar soot concentration and local particle diameter were measured for several Exhaust Gas Recirculation (EGR) rates. The impact of the injection timing on the soot evolution for the highest EGR rate was also studied. Based on the analysis of LII images it is shown that the planar distribution of soot becomes more and more uniform across the combustion chamber and globally the soot maximum more important with the EGR rates increase. High EGR rates, combined with a retarded start of injection may lead to lower soot production inside the combustion chamber. Comparison between exhaust and in-cylinder soot concentration highlights the effect of post-combustion oxidation on the particle-emissions amount.
Blue-Green, Red, and White Light Emission of ZnWO4-based Phosphors for Low-Voltage Cathodoluminescence Applications

ZnWO 4 and ZnWO 4 :Eu 3+ particles were prepared by refluxing in water solution using polyethylene glycol as a capping agent and then annealed at different temperatures. The samples were characterized by X-ray diffraction, Raman spectra, field-emission scanning electron microscopy, and cathodoluminescence spectra. The as-prepared amorphous samples annealed at high temperature (500-700°C) are sanmartinite structure of ZnWO 4 , and the spherical morphologies are basically retained, except for the increase of the particles size (from 28 to 56 nm). The low-voltage luminescent properties of these tungstate phosphors can be tuned by the doping of Eu 3+ ions and annealing treatment. ZnWO 4 and ZnWO 4 :Eu 3+ particles annealed at 500°C or above exhibit strong blue-green and white light emission under the excitation of low-voltage electron beams, respectively, the former originating from the intrinsic WO 6- 6 complex, and the latter due to the combination of the emissions arising from the intrinsic WO 6- 6 and doped Eu 3+ ions. The as-prepared ZnWO 4 :Eu 3+ particles only emit a red light resulting from the 5 D 0 → 7 F J (J = 1, 2, 3, 4) transitions of Eu 3+ ions.
Trace Metal Adsorption onto an Acid Mine Drainage Iron(III) Oxy Hydroxy Sulfate

The adsorption properties of Fe-rich precipitates in acid mine drainage (AMD) systems differ from those of pure hydrous iron(III) oxides, and this can lead to inaccurate predictions of trace metal adsorption and attenuation. Adsorption edges for Cu, Pb, Zn and Cd adsorption onto a poorly ordered, goethite-bearing iron(III) oxy hydroxy sulfate, precipitated in an AMD system in New Zealand, have been compared to those for adsorption onto synthetic schwertmannite and two-line ferrihydrite. Adsorp tion of Cu and Zn onto the AMD iron(III) oxy hydroxy sulfate was greater than onto synthetic schwertmannite, which was in turn greater than onto two-line ferrihydrite. The two factors considered most likely to enhance Cu and Zn adsorption on the AMD iron(III) oxy hydroxy sulfate were (i) the formation of ternary complexes between the oxide surface, adsorbed SO4 and the metal ion and (ii) bacterially mediated formation of the AMD precipitate. Cd adsorption was similarly enhanced on AMD iron(III) oxy hydroxy sulfate b.
Investigation on the suitable pressure for the preservation of astrocyte

The effects of pressure on the survival rate of astrocytes in growth medium (DMEM) were investigated at room temperature and at 4°C, in an effort to establish the best conditions for the preservation. Survival rate at 4°C was found to be higher than that at room temperature. The survival rate of astrocytes preserved for 4 days at 4°C increased with increasing pressure up to 1.6 MPa, but decreased with increasing pressure above 1.6 MPa. At 10 MPa, all astrocytes died. The survival rate of cultured astrocytes decreased significantly following pressurization for 2 hours and the subsequent preservation for 2 days at atmospheric pressure. Therefore, it is necessary to maintain pressure when preserving astrocytes. These results indicate that the cells can be stored at 4°C under pressurization without freezing and without adding cryoprotective agents. Moreover, it may be possible to use this procedure as a new preservation method when cryopreservation is impractical.
Synthesis and Characterization of Poly(ethylene glycol)-Grafted Polyaniline

Poly(ethylene glycol) (PEG)-grafted polyaniline (PANi) copolymers were prepared by incorporating a chlorine end-capped methoxy PEG (mPEGCl) of molecular weight of about 2000 onto the leucoemeraldine form of PANi via N-alkylation. The microstructures and compositions of the mPEG-grafted PANi (mPEG-g-PANi) copolymers were characterized by FT-IR, elemental analysis, UV−visible absorption spectroscopy, thermogravimetric (TG) analysis and X-ray photoelectron spectroscopy (XPS). The graft concentration (degree of N-alkylation) can be controlled by adjusting the molar feed ratio of mPEGCl to the number of repeat units of PANi. The mPEG-g-PANi copolymers showed enhanced solubility in common organic solvents and water. The electrical conductivity of the mPEG-g-PANi copolymer film decreased by a factor of 5 at the mPEG graft concentration of 0.05. The mPEG-g-PANi copolymer with a high graft concentration was very effective in preventing platelet adhesion.
Shell Morphology and Anatomy of the Philippine Charru Mussel Mytella charruana (d’Orbigny 1842)

A study on the shell morphology and internal anatomy of charru mussel Mytella charruana (d’Orbigny 1842) in the Philippines was conducted. Sampling sites in Bataan, Cavite, and Pangasinan were chosen based on the occurrence and abundance of the mussel. This study is the first to reveal that M. charruana can be uniquely identified from other mussels based on the presence of a curved pallial line aside from its black-purplish colour. It has a dark orange foot with brownish pigmentation that is located at the mid-hinged area which can extend to a considerable distance. This and other parts of the internal anatomy did not differ from other mussel species. Charru mussel was found in waters with a wide range of salinity (3.85–25.96 ppt), dissolved oxygen (2.07–7.09 mg.L -1 ), pH (7.51–8.07) and total dissolved solids (4.45x10 3 –26.28x10 3 mg.L -1 ). The ability to inhabit a wide range of physico-chemical conditions indicates potential invasive characteristics.
A phase transition in the novel three-dimensional compound [Eu2(mal)3(H2O)6](H2mal=malonic acid)

Slow diffusion of aqueous solutions of europium(III) chloride into gel of sodium metasilicate containing malonic acid (H2mal) yields single crystals of the three-dimensional compound of formula [Eu2(mal)3(H2O)6] whose structure was determined by X-ray diffraction methods at 293 and 173 K. It crystallizes in the monoclinic system but the spatial group changes from I2/a in the high temperature range (293 ≥ T ≥ 236 K) to Ia in the low temperature range (T < 236 K). In both cases, nine oxygen atoms forming a distorted monocapped square antiprism surround the Eu3+ ions. The structure at 293 K consists of a three-dimensional arrangement of triaquaeuropium(III) units bridged by malonate groups which result from cross-linking of the single chains running parallel to the c axis and the double zig-zag chains which grow in the ab plane. At low temperature the structure of the compound can be visualised as chains of europium(III) ions linked through two of the three crystallographically independent malonate ligands, whose chains run parallel to the b axis and a second family of chains (along the c axis) through the third independent malonate ligand forming a three-dimensional network. In both the crystal structure is stabilised through extensive hydrogen bonding involving carboxylate and water molecules. Studies of the magnetic behaviour, spectroscopic, thermogravimetric and calorimetric characteristics of [Eu2(mal)3(H2O)6] are reported. Laser-excited site selective spectroscopy shows a unique crystal-field site for EuIII ions in the crystal at room temperature and down to 236 K. However, below this temperature, two different sites are clearly identified, in agreement with a change in the crystal structure.
Characterization of biomass chars formed under different devolatilization conditions: Differences between rice husk and Eucalyptus

A comparison between the properties of chars produced by pyrolysis of rice husk and eucalyptus at different temperatures and heating rates has been performed. Low heating rate (LHR) devolatilization experiments were conducted in a fixed bed reactor at temperatures ranging from 600 to 900 °C, while a fluidized bed reactor was used for preparing chars at high heating rate (HHR) and temperatures of 800 and 900 °C. The morphological changes in carbonaceous solids produced in the different thermal treatments were observed by scanning electron microscopy (SEM). X-ray diffraction (XRD) and Raman spectra were obtained to evaluate the degree of char structural order. The chars were characterized by their ultimate analysis, oxygen functional group content, and CO2 adsorption at 0 °C using the Dubinin–Radushkevich method. The results obtained from the different techniques were contrasted to give an overview of the chemical and physical properties of the biomass char samples studied. The influence of the parent mater.
Effects of hydrogen bonding on the tyrosine Raman bands in the 1300-1150 cm-1 region

Raman spectra of p-cresol, a model compound for tyrosine, were measured in solutions of various solvents, paying special attention to the effects of hydrogen bonding on the Raman bands in the 1300–1150 cm−1 region. The frequency of the ν7a (CO stretch) band was found to be sensitive to the state of hydrogen bonding at the phenolic hydroxyl group. It occurs at 1275–1265 cm−1 in proton-donating states, 1240–1230 cm−1 in proton-accepting states and around 1255 cm−1 in weakly or non-hydrogen-bonding states. This relationship between the ν7a′ frequency and hydrogen bonding was verified in the Raman spectra of L-tyrosine and its derivatives in the crystalline state. Analysis of the crystal Raman spectra further suggested that the ν7a (CC stretch) frequency also serves as a marker, though less sensitive, of hydrogen bonding and the ν9a (CH bend) frequency reflects the displacement of the OH hydrogen atom from the plane of benzene ring, which may be induced by hydrogen bonding. These Raman bands are strong with UV excitation and are expected to be useful in characterizing tyrosine side-chains in peptides and proteins by UV resonance Raman spectroscopy.