Miracle-dz/UniFAR-FTUs huggingface dataset:
High-resolution laser spectroscopy and photodissociation dynamics of OH+

The paper reports high-resolution spectra of the c1Π–b1Σ+ and c1Π–a1Δ electronic transitions of OH+ obtained by detecting O and O+ photofragments, which arise from predissociation of the c1Π electronic state. Five vibrational bands of the c1Π–b1Σ+ system and three of the c1Π–a1Δ system of 16OH+ were recorded and molecular parameters derived from the analysis. Spectra of the 16OD+ isotopic modification were also taken. A study of perturbations between the A3Π and b1Σ+ states leads to improved determination of the spin–orbit interaction between these states and their relative energies. A selective predissociation mechanism operates with laser excitation to 1Π (e) levels strongly weighted towards formation of O + H+, whereas 1Π (f) levels yield O+ + H exclusively. The predissociation decay rates are also dependent on the c 1Π state vibrational and rotational quantum numbers. The measured linewidths for v′ = 2 and 3 are in good agreement with both a theoretical approach based on spectroscopic parameters and the results of high-quality ab initio calculations of Yarkony.
Investigation of zero temperature compensated cuts in langasite-type piezocrystals for high temperature applications

Langasite-type crystals, including La3Ga5.5Nb0. 5O14 (LGN), and La3Ga5.5Ta0. 5O14(LGT) with disordered structure, and Ca3TaGa3Si2O14 (CTGS) and Ca3NbGa3Si2O14 (CNGS) with ordered structure, were grown using the Czochralski method. Resistivity was studied as a function of temperature. Temperature coefficients of frequency (TCFs) for different cuts were investigated in the above crystals at elevated temperatures, which were found to be ±11 ppm K−1 and ±6.0 ppm K−1 up to 400 °C for LGN (YXl)1.5° and LGT (YXl) − 20° cuts, respectively, in thickness shear mode, while the TCF was found to be 21 ppm K−1 up to 800 °C for CTGS (YXl) − 20° and CNGS (YXl) − 20°. Furthermore, the dielectric and electromechanical behaviour of the above crystals with low TCF cuts as a function of temperature were studied. It was observed that CTGS and CNGS crystals with an ordered structure possessed temperature independent dielectric and electromechanical behaviour up to 800 °C, making CTGS and CNGS potential candidates for high temperature sensor applications.
Photoluminescence Properties of a Nearly Intrinsic Single InN Nanowire

In this paper, the achievement of nearly intrinsic InN nanowire is reported. With the use of an in situ deposited In seeding layer, nearly defect‐free, non‐tapered InN nanowires are grown directly on Si(111) substrates by molecular beam epitaxy. The photoluminescence emission of a single InN nanowire is analyzed, which exhibits, for the first time, a very narrow (∼13 meV) spectral linewidth, a clear band filling effect with the increase of excitation power, and a significant red shift of the peak energy with increasing temperature. Detailed analysis confirms the InN nanowire has a very low residual doping of ∼1 × 1016 cm−3, or less. It is further suggested that there is a small, or negligible level of electron accumulation at the lateral nonpolar surfaces of nearly intrinsic InN nanowires, which is in direct contrast to the commonly observed surface electron accumulation of n‐type degenerate InN.
Pyrophanite and high Mn ilmenite discovered in the Cretaceous Tono pluton, NE Japan

Pyrophanite and high Mn ilmenite have been discovered in the Tono plutonic rocks of Kitakami Mountains, NE Japan. The rocks in the pluton are classified into four rock facies; Marginal, Main, Arakawa-type and Central facies. The former three facies which are composed of quartzdiorite and granodiorite are believed to represent a series of continuous differentiation and the last facies, composed of tonalite and granodiorite, is similar but slightly different from the above differentiation. Magnetite, ilmenite and hematite are present in these rock facies, although ilmenite is absent in the Arakawa-type facies. Manganese content of ilmenite increases from the Marginal facies to the Main facies as differentiation proceeds. Especially, in the Central facies, the highest MnO content of 35 wt. % (74 mol. % MnTiO 3 ) was detected in a composite-type ilmenite which exsolved hematite. This is the maximum value that has ever been reported from calc-alkaline igneous rocks, except for pegmatite. The presence of euhedral discrete hematite, myrmekite, euhedral biotite and intergranular muscovite in the Central facies, and an equilibrium temperature obtained by a two-feldspar geothermometer, show that crystallization of the Tono granitic magma continued to a low-temperature subsolidus stage under volatile-rich highly oxidized conditions. The pyrophanite crystallized in the greatly differentiated facies which solidified from an intrinsically volatile-rich magma.
STRUCTURE AND FUNCTION OF LIGHT‐HARVESTING COMPLEXES AND THEIR POLYPEPTIDES

The light reactions of photosynthesis are characterized by the regulated joint action of the antenna complexes (specialized in photon absorption and in energy transfer by mobile excitons) and the reaction centers (structured for exciton trapping and charge separation). In accordance with these primary reactions a basic characteristic of the photosynthetic apparatus of bacteria, cyanobacteria, algae and higher plants is the large light-harvesting antenna with its multitude of pigment molecules (BChl, bilines, Chl, carotenoids)* and the special pair of chlorophyll molecules or the other functional ligands of the reaction center. This cooperative system with a very low degree of energy dissipation and a high energy absorption (> 90%) requires a highly ordered antenna-RC system. Numerous biophysical studies and theoretical considerations have treated the function of the antenna complexes and the reaction center. In the course of these it was generally admitted that complete understanding of the function of these pigment-protein complexes can only be achieved with detailed knowledge of their structure and molecular organization. The tendency to concentrate increasingly on the biochemical characterization and structure analysis of these complexes, which already appeared in earlier reviews of these series (Cogdell and Valentine, 1983; MacColl, 1982; Barber, 1979; Thornber et al. , 1979), has become yet more marked in recent years. The detailed biochemical analysis also allowed a better identification of the various pigment protein complexes, which is essential for their isolation. From the biochemical and structural characterization of the pigment protein complexes of light harvesting antennae, the following general features were obtained: (1) The pigment molecules are specifically bound
Electrooxidation of CO and H2/CO mixtures on a carbon-supported Pt catalyst—a kinetic and mechanistic study by differential electrochemical mass spectrometry

We report the results of a differential electrochemical mass spectrometry study on the electrooxidation of CO and H2/CO mixtures on a high surface area carbon-supported Pt/Vulcan catalyst. The measurements were performed in a thin-layer flow-cell, allowing the quantitative determination of the individual reaction rates under controlled mass transport conditions as a function of the electrode potential, parallel to the Faraday current. COad monolayer oxidation (stripping) experiments in a 0.5 M H2SO4 solution saturated with H2 or with 2% CO in H2 show that (i) the hydrogen oxidation reaction (HOR) in CO-free, H2-saturated solution starts already at potentials right at the onset of CO oxidation (0.15 VRHE), as evidenced by the simultaneous increase in Faraday current, the increase in the CO2 signal, and the decrease in H2 content in the solution, and that (ii) in CO containing solution the onset of the HOR is shifted to more positive potentials due to continuous CO readsorption. In the former case 90% of the mass transport limited current is reached already at a potential where only ∽5% of the saturated CO adlayer is oxidized, in the latter case the limiting HOR current is reached only in the potential regime of the main CO stripping peak. Furthermore, in the second case CO oxidation in the pre-wave regime is enhanced, while the HOR is suppressed in this potential regime compared to CO stripping in CO-free H2-saturated electrolyte. As a result the ignition of the HOR in the H2/CO(2%) saturated electrolyte occurs only together with the main CO oxidation peak. The data are direct proof that the HOR proceeds in an almost closed CO adlayer, most likely in small (fluctuating) holes of the adlayer and has to compete with CO readsorption. Kinetic measurements at constant electrode potential (0.04 V) in H2/CO(2%)-saturated solution show that CO adsorption from an H2/CO mixture follows a precursor-type adsorption kinetics. For the HOR the data show substantial deviations from both a (1 − θCO) and (1 − θCO)2 dependence of the HOR rate on the CO coverage, pointing to a more complex mechanism than a simple site-blocking mechanism.
Chemical recycling of waste polystyrene into styrene over solid acids and bases

Catalytic degradation of waste polystyrene into styrene was studied using solid acids and bases as catalysts. Partially because of the high yield of distillates from polystyrene and partially because of the high selectivity into styrene in the distillates, solid bases were emphasized to be effective catalysts for the chemical recycling of waste polystyrene. Since there were significant differences in the compositions of distillates yielded on solid acids and bases, degradation mechanisms to styrene and other products on these materials were also briefly discussed. Finally, in order to make a design for disassembly of waste polystyrene into styrene, barium oxide powders, the most effective catalyst for the chemical recycling of waste polystyrene, were dispersed into polystyrene pieces when molded into thin films. Thermal degradation of these films in styrene was successfully carried out without the assistance of any other catalytic compounds.
Hydrothermal synthesis and characterization of hydroxyapatite from octacalcium phosphate

Hydroxyapatite (HA) particles synthesized by hydrothermal treatment of octacalcium phosphate (OCP) particles were characterized in detail and the reaction mechanism was discussed. The calcium-deficient HA particles were firstly formed and their compositions gradually closed to the stoichiometric composition with reaction progress. While their compositions closed to the stoichiometric composition, split of plate-shaped HA particles into smaller strips and subsequent crystal growth of HA particles were observed. The [001] direction of synthesized HA was parallel to the [001] direction of starting material of OCP. The hydrothermal treatment of OCP particles is useful for synthesis of plate-shaped HA particles with different morphologies and compositions.
[Mn2(bipym)(H2O)8]4+ and [Fe(bipy)(CN)4]− as building blocks in designing novel bipym- and cyanide-bridged heterobimetallic complexes (bipym = 2,2′-bipyrimidine and bipy = 2,2′-bipyridine)

Two new cyano complexes, K[Fe(bipy)(CN)4]·H2O (1) and (μ-bipym)[Mn(H2O)3{Fe(bipy)(CN)4}]2[Fe(bipy)(CN)4]2·12H2O (2), have been synthesised and their structures determined by single-crystal X-ray diffraction. Complex 1 is made up of mononuclear [Fe(bipy)(CN)4]− anions, potassium cations and water molecules of crystallization. The iron(III) is six-coordinated, being surrounded by two nitrogen atoms of a chelating bipy and four carbon atoms of four cyanide groups [Fe–N and Fe–C 1.991(3)–1.990(3) and 1.958(5)–1.914(5) A, respectively]. Complex 2 consists of centrosymmetric tetranuclear (μ-bipym)[Fe(H2O)3{Fe(bipy)(CN)4}]22+ cations, [Fe(bipy)(CN)4]− anions and water molecules of crystallization. The cyano-containing iron(III) complex of 1 is present in 2 but in the latter it acts not only as a counterion but also as a monodentate ligand towards the manganese atom through one of its four cyanide groups. Bond lengths and angles around the iron atoms in 2 are practically identical to those observed in 1. The manganese atom in 2 is six-coordinated with two bipym- and one cyanide-nitrogen atoms and three mer-water molecules comprising a distorted octahedral environment [Mn–N(bipym) 2.35(1) and 2.29(1) A, Mn–N(cyanide) 2.19(2) and Mn–O 2.21(1)–2.12(2) A]. The manganese–manganese and manganese–iron separations across the bis-chelating bipym and single-cyano bridge are 6.131(6) and 5.092(4) A, respectively. Studies of the magnetic behaviour of 1 and 2 in the temperature range 1.9–300 K reveal that compound 1 is a magnetically isolated low-spin iron(III) complex with an important orbital contribution whereas significant antiferromagnetic interactions occur in 2 between the manganese(II) ions across bis-chelating bipym (J = −1.2 cm−1) and between the manganese(II) and iron(III) ions through the single-cyano bridge (j = −3.0 cm−1). The use of [FeIII(AA)(CN)4]− (AA = bidentate ligand) as a ligand towards metal ions appears very promising in designing new cyano-bridged polynuclear compounds.
Highly efficient blue phosphorescent and electroluminescent Ir(III) compounds

Three new Ir(III) compounds with deep-blue phosphorescence have been synthesized. These molecules have the general formula of Ir(C∧N)2(L∧X), where C∧N = 2′,6′-difluoro-2,3′-bipyridine (dfpypy) and L∧X = ancillary ligand such as 2-picolinate, pic (1), acetylacetonate, acac (2), or dipivaloylmethanoate, dpm (3). The ancillary ligands have been found to significantly destabilize both HOMO and LUMO levels of the Ir(III) complexes, compared to Ir(dfpypy)3, without significantly changing the phosphorescence energy. Compounds 1–3 emit bright blue phosphorescence with λmax = 440–460 nm and quantum efficiencies of 0.60–0.95 in solution and the solid state. Double-layer electroluminescent devices using compounds 1–3 as the dopant, CDBP (4,4′-bis(9-carbazolyl)-2,2′-dimethylbiphenyl) as the host/hole transporting layer, and TPBi (1,3,5-tris(N-phenylbenzimidazole-2-yl)benzene) as the electron transport layer have been fabricated. These EL devices show pure blue colour with high efficiency. The EL device of compound 3 at the doping level of 20 wt% shows the best performance with EQE of 10–15% at the brightness of 10–1000 cd m−2 and the maximum current efficiency of 22 cd A−1.
TAUTOMERISM AND PROTONATION OF GUANINE AND CYTOSINE. IMPLICATIONS IN THE FORMATION OF HYDROGEN-BONDED COMPLEXES

Tautomerism and protonation of guanine and cytosine in the gas phase and in aqueous solution have been examined by theoretical methods. High level ab initio calculations with inclusion of correlation effects at the Moller−Plesset level have been used to study these processes in the gas phase. The influence of solvent has been examined using self-consistent reaction field and Monte Carlo free energy perturbation simulations. The results provide a complete and accurate picture of tautomerism and protonation of these nucleic acid bases. Comparison with the available experimental data gives confidence in the quality of the results derived from theoretical computations. Inspection of the most stable tautomeric forms for the neutral and protonated nucleic acid bases allows rationalization of the formation of unusual DNA structures like the triple helix.
Second Order Fluid Glow Discharge Model Sustained by Different Source Terms

Behavior of charged particles in a DC low pressure glow discharge is studied. The electric properties of the glow discharge in argon, maintained by a constant source term with uniform electron and ion generation, between two plane electrodes or by secondary electron emission at the cathode, are determined. A fluid model is used to solve self-consistently the first three moments of the Boltzmann equation coupled with the Poisson equation. The stationary spatial distribution of the electron and ion densities, the electric potential, the electric field, and the electron energy, in a two-dimensional (2D) configuration, are presented.
EXPERIMENTAL STUDY OF THE DRYING OF A THICK LAYER OF NATURAL CRUMB RUBBER

ABSTRACT An experimental study describing the mechanisms of drying of a thick layer of natural crumb rubber is presented. The evolution of the ternventure profiles of the crumb and profiles of temperature and relative humidity of intergranular air and water content of crumb arc presented. These evolutions enable understanding of the internal mechanisms involved and lead to practical recommendations for the management of industrial driers.
Satellite remote sensing of Asian aerosols: a case study of clean, polluted, and Asian dust storm days

Abstract. In East Asia, satellite observation is important because aerosols from natural and anthropogenic sources have been recognized as a major source of regional and global air pollution. However, retrieving aerosols properties from satellite observations over land can be difficult because of the surface reflection, complex aerosol composition, and aerosol absorption. In this study, a new aerosol retrieval method called as the Moderate Resolution Imaging Spectroradiometer (MODIS) satellite aerosol retrieval (MSTAR) was developed and applied to three different aerosol event cases over East Asia. MSTAR uses a separation technique that can distinguish aerosol reflectance from top-of-atmosphere (TOA) reflectance. The aerosol optical thickness (AOT) was determined by comparing this aerosol reflectance with pre-calculated values. Three case studies show how the methodology identifies discrepancies between measured and calculated values to retrieve more accurate AOT. The comparison between MODIS and the Aerosol Robotic Network (AERONET) showed improvement using the suggested methodology with the cluster-based look-up-tables (LUTs) (linear slope = 0.94, R = 0.92) than using operational MODIS collection 5 aerosol products (linear slope = 0.78, R = 0.87). In conclusion, the suggested methodology is shown to work well with aerosol models acquired by statistical clustering of the observation data in East Asia.
Preservation of Head Rice Yield Under High-Temperature Tempering as Explained by the Glass Transition of Rice Kernels

ABSTRACT Tempering has been shown in literature to preserve head rice yield after heated air drying. Most reported tempering work was done adiabatically at a temperature below that for rice drying. In this study, the effect of a tempering temperature above that for rice drying on the whole kernel percentage was investigated. High-temperature tempering is an effective way to preserve the whole kernel percentage for rice dried at a raised temperature (e.g., 60°C) at which head rice yield would otherwise incur a pronounced reduction without tempering. Tempering helped relax the strains inside a rice kernel induced by internal stresses developed during the drying process. The strains had two components (elastic component and viscous component) due to the viscoelasticity of rice kernels. The reduction of moisture content gradients inside a rice kernel during tempering helped eliminate the elastic component of the strains due to the elasticity of the rice kernel. Results showed that to effectively eliminate the.
Effects of thermal annealing on the optical properties of InGaNAs/GaAs multiple quantum wells

We present an optical characterization of as-grown and thermally annealed InGaNAs/GaAs multiple quantum well samples. In both samples, from the analysis of the photoluminescence spectra we can infer that the low-temperature photoluminescence emission is related to carriers localized in the alloy potential fluctuations; with increasing temperature, we observe their gradual delocalization and then the transition towards a completely different type of lineshape, typical of free carrier recombinations. The comparison between the photoluminescence spectra of the as-grown and the annealed samples shows that a remarkable improvement of the optical properties occurs after the thermal annealing. This improvement is related to an important reduction in the density of the defects and in the depth of the alloy potential fluctuations.
X-ray Absorption Spectroscopy of Calcium-Substituted Derivatives of the Oxygen-Evolving Complex of Phostosytem II

X-ray absorption spectroscopy (XAS) has been used to characterize the structural consequences of Ca{sup 2+} replacement in the reaction center complex of the photosynthetic oxygen-evolving complex (OEC). EPR and activity measurements demonstrate that, in the absence of the 17 and 23 kDa extrinsic polypeptides, it is not necessary to use either low pH or Ca chelators to effect complete replacement of the active site Ca{sup 2+} by Sr{sup 2+}, Dy{sup 3+}, or La{sup 3+}. The extended X-ray absorption fine structure (EXAFS) spectra for the OEC show evidence for a Mn.Mn interaction at ca. 3.3 A that could arise either from Mn.Mn scattering within the Mn cluster or Mn.Ca scattering between the Mn cluster and the inorganic Ca{sup 2+} cofactor. There is no significant change in either the amplitude or the phase of this feature when Ca{sup 2+} is replaced by Sr{sup 2+} or Dy{sup 3+}, thus demonstrating that there is no EXAFS-detectable Mn.Ca contribution at ca. 3.3 A in these samples. The only significant consequence of Ca{sup 2+} replacement is a small change in the ca. 2.7 A Mn.Mn distance. The average Mn.Mn distance decreases 0.014 A when Ca{sup 2+} is replaced by Sr{sup 2+} and increases 0.012 A whenmore » Ca{sup 2+} is replaced by Dy{sup 3+}. 75 refs., 10 figs., 5 tabs. « less
The holographic principle

What does a hologram have in common with our world? According to what is referred to as the holographic principle there seems to be a close connection. The essence of this principle is that our world seems to behave very much like a hologram. In a hologram, information about a three- dimensional object is stored on a two-dimensional surface and basically the same idea appears to be true for our world. The holographic principle implies that all information about a physical system, seems to be gathered on lower-dimensional surfaces, which basically reduces the number of dimensions we have to consider and hence the complexity of our theories. This may have very interesting and intriguing consequences . The holographic principle might turn out to be a cornerstone for a theory of quantum gravity and perhaps even hold the key to its formulation. This thesis is intended to present the origin, statement and applications of the holographic principle as well as a discussion of possible implications for a theory of quantum gravity. The holographic principle is intimately connected with the concept of entropy. The way towards the holographic principle that I will follow is based on a covariant entropy conjecture which places an upper bound on the entropy in general space-times, following Bousso [(1999)]. This result is besides its connection with the holographic principle interesting by itself, and therefore this conjecture is stated in detail together with evidence for its validity in cosmological solutions and in the interior of black holes. Included is also a brief discussion of some of the predecessors of this covariant entropy conjecture, with a short discussion of their drawbacks.