Miracle-dz/UniFAR-FTUs huggingface dataset:
Structures, stabilities and electronic properties of graphdiyne nanoribbons

The one-dimensional graphdiyne nanoribbons are studied using the self-consistent field crystal orbital method based on density functional theory in this paper. The structures, stabilities, electronic, elastic and transport properties of these nanoribbons with different edges and widths are investigated. These graphdiyne strips can be obtained from cutting the graphdiyne sheet or the carbomerization of the graphene strips. It is found that the carbomerization not only expands the structures, but also alters the stabilities, electronic, elastic and transport properties of the original systems. Here the graphdiyne nanoribbons studied are all more stable than the graphdiyne monolayer in the view of energy. Different from the graphene nanoribbons, the graphdiyne strips are all semiconductors. According to our calculations, the band gaps of the graphdiyne strips decrease monotonically as the widths increase. A quantitative relation between the band gaps and the widths of the graphdiyne nanoribbons is obtained. Moreover, we also calculate the mobilities of charge carriers for these strips based on the deformation potential theory and effective mass approach. The calculated mobilities are in the range of 102–106 cm2 V−1s−1 at room temperature. The relationship between mobilities and nanoribbon widths is different for electron and hole charge carriers. The mobilities of electrons are always larger than those of holes for these graphdiyne nanoribbons studied. Hence, the graphdiyne strips are possibly more favorable for electron transportation.
Halogenometallate von Übergangselementen mit Kationen stickstoffhaltiger heterocyclischer Basen. I. Die Kristallstrukturen von 1,4‐Dimethylpiperazinium‐tetrachlorocobaltat(II) und ‐zinkat(II), (dmpipzH2)[MIICl4] (M = Co, Zn)

Die Verbindungen (dmpipzH2)[MIICl4] kristallisieren monoklin in der Raumgruppe P21/m mit a = 6,133(1), b = 14,306(1), c = 6,902(1) A, β = 90,54(2)°, Z = 2 fur M = Co und mit a = 6,141(1), b = 14,282(1), c = 6,907(1) A, β = 90,60(2)°, Z = 2 fur M = Zn. In den Strukturen liegen Tetraeder [MCl4]2− und zentrosymmetrische (dmpipzH2)2+-Kationen in Sesselform vor. Es werden gabelformige Wasserstoffbruckenbindungen des Typs NH … Cl zu zwei Chloridionen gebildet. Zwei kurze Abstande C … Cl werden als CH … Cl-Wasserstoffbruckenbindungen gedeutet. Halogenometalates of Transition Elements with N-heterocyclic Base Cations. I. The Crystal Structures of 1,4-Dimethylpiperazinium Tetrachlorocobaltate(II) and -zincate(II), (dmpipzH2)[MIICl4] (M = Co, Zn) The compounds (dmpipzH2)[MIICl4] crystallize in the monoclinic space group P21/m with a = 6.133(1), b = 14.306(1), c = 6.902(1) A, β = 90.54(2)°, Z = 2 for M = Co and with a = 6.141(1), b = 14.282(1), c = 6.907(1) A, β = 90.60(2)°, Z = 2 for M = Zn. The structures consist of tetrahedra [MCl4]2− and centrosymmetric cations (dmpipzH2)2+ in the chair form. Bifurcated hydrogen bridging bonds of the NH … Cl type connect the nitrogen atom to two chloride ions. Two short distances C … Cl are interpreted in terms of CH …Cl hydrogen bridges.
Effects of thermomechanical refining conditions on the morphology and thermal properties of wheat straw fibre

Abstract Wheat straw fibre is prepared by a thermomechanical (TM) refining system. This study investigated the effects of refining steam pressure (4, 6, 8 and 10 bar) and refiner speed (2500 and 3000 rpm) on the morphology and thermal properties of the resulting fibres. After TM refining, the fibres exhibited more surface irregularities and heterogeneities as well as decreased fibre length. The fine content decreased with increasing steam pressure, but the aspect ratio increased. The findings show that higher steam pressure (8 bar) results in more effective wheat straw refining. Refining lowers the pH. Thermogravimetric analysis showed that TM refining does not influence the thermal properties of wheat straw fibres. Weight loss has to be taken into account upon exposure to temperatures around 170°C. The silica content of the fibres was significantly reduced through refining.
Samarium orthosilicate oxy­apatite, Sm5(SiO4)3O

Samarium orthosilicate oxy­apatite, Sm5(SiO4)3O, contains SiO44− tetrahedra [Si—O 1.611 (7)–1.629 (5) A] and O2− anions, separated by samarium cations in CN7 [Sm—O 2.2428 (4)–2.641 (7) A] and CN9 sites [Sm—O 2.428 (5)–2.846 (5) A]. The full occupancy of the samarium sites implies a mixed valency of four Sm3+ and one Sm2+ per formula unit.
Modelling and optimization of district heating and industrial energy system—an approach to a locally deregulated heat market

Regions with densely concentration of industries and district heating systems (DHS) could be interesting study object from the light of an integrated heat market on local basis. System analysis with a widened system boundary could be used as an approach to evaluate the benefit of an integrated heat supply system. In this study, an energy system model consisting of totally seven different participants is designed and the optimization results of the system analysis are presented. With applied data and assumptions, the study shows that a significant amount of the heat demand within two sub‐systems can be covered by heat supply from the heat market (the entire heat comes from two industries). Shadow prices, which can be used for heat pricing, indicate the advantage of an integrated system. The system cost reduction through integration and the availability of several actors with diverse energy supply system, makes the region under study an interesting area to prove a locally deregulated heat market. Copyright © 2004 John Wiley & Sons, Ltd.
Role of Fe in Extractive Decontamination of Pb-Polluted Soils

ABSTRACT The role of Fe in Pb solubilization by ethylenediamirtetetraacetic acid (EDTA) and nitrilotriacetic acid (NTA) from a highly contaminated (21% Pb by weight) battery reclamation site soil was investigated using batch extraction and sequential fractionation experiments. Based on relative complexing ability, soluble Fe(III) should inhibit Pb recovery using chelating agents, particularly under acidic conditions. Despite a large pool of available Fe (6.7% of soil by weight) and a marked increase in soluble Fe(III) with decreasing pH, Pb solubilization was nearly pH invariant. Since only 12% of FeT compared to 86% of PbT was solubilized by 4 × 10−2 M EDTA at pH 6, Pb and Fe apparently exist in differentially reactive forms within the soil. A nine-step chemical fractionation procedure confirmed that 80% of the soil Pb was present in non-detrital (soluble, weakly sorbed) forms in contrast to 94% of Fe existing in detrital (oxide occluded, residual) fractions. The kinetically slow dissolution of indigenou.
Identification of major increased T-RFs in T-RFLP profiles of hydrogen treated soil samples using molecular fingerpr[in]ting techniques

IDENTIFICATION OF MAJOR INCREASED T-RFs IN T-RFLP PROFILES OF HYDROGEN TREATED SOIL SAMPLE USING MOLECULAR FINGERPRTNG TECHNIQUES By Yue (Lanie) He In a previous study, twenty hydrogen-oxidizing bacterial strains showing positive plant root elongation effects were isolated. However, T-RFLP work showed that none of these isolates contributed to hydrogen induced TRF increases compared with air treated soil samples. To study which bacterial groups are responsible for the major increased T-RFs in T-RFLP profiles of hydrogen-treated soil samples, a 16S rDNA library from hydrogen-treated soil samples was constructed utilizing the same DNA used to generate T-RFLP profiles. It showed that the major bacteria groups responsible for the observed hydrogen uptake in soil might belong to the phylum Actinobacteria. Comparisons between the T-RFLP profiles and the 16S rDNA library showed that the T-RFLP fingerprinting method does have the ability to reflect the diversity and structure of numerically dominant bacterial populations within complex microbial communities such as those found in soil. Novlfi*, 2008
Enhancing micronutrient uptake and yield of wheat through bacterial PGPR consortia

A pot experiment was undertaken under net house conditions, with three rhizobacterial strains AW1 (Bacillus sp.), AW5 (Providencia sp.) and AW7 (Brevundimonas sp.), applied along with 2/3 recommended dose of nitrogen (N) and full dose of phosphorus (P) and potassium (K) fertilizers (N90P60K60). An enhancement of 14–34% in plant biometric parameters and 28–60% in micronutrient content was recorded in treatments receiving the combination of AW1 + AW5 strains, as compared to full dose of fertilizer application. The treatment involving inoculation with AW5 + AW7 recorded highest values of % P and N, with a two-fold enhancement in phosphorus and 66.7% increase in N content, over full dose application of P and K fertilizers. A significant correlation was recorded between plant biomass, panicle weight, grain weight, N, P and iron (Fe) with acetylene reduction activity, indicating the significance of N fixation in overall crop productivity. Our study illustrates the multiple benefits of plant growth promoting rhizobacteria (PGPR) inoculation in integrated nutrient management and biofortification strategies for wheat crop.
Ab Initio Study of the Interaction of Guanine and Adenine with Various Mono- and Bivalent Metal Cations (Li+, Na+, K+, Rb+, Cs+; Cu+, Ag+, Au+; Mg2+, Ca2+, Sr2+, Ba2+; Zn2+, Cd2+, and Hg2+)

The interaction of guanine and adenine with ions of groups Ia, Ib, IIa, and IIb were studied at the Hartree−Fock and second-order Moller−Plesset levels employing all-electron (AE) and pseudopotential treatmetns. Christiansen's average relativistic effective pseudopotentials (AREP) were used for all the ions with the exception of Li+. AE and AREP treatments were tested for the Na+, K+, Mg2+, and Ca2+ complexes; very good agreement between the results suggests that pseudopotentials can be used with confidence also for other cations. Intermolecular X−N7 distances for complexes containing adenine are shorter than those for complexes containing guanine. The stabilization energies for guanine···X complexes are larger than those of adenine···X complexes. Relativistic effects are most pronounced for Au+ and Hg2+ ions.
Étude de films PA6 et nanocomposites : effet des conditions de procédé et des nanocharges sur la morphologie et les propriétés de sorption à l’eau et à l’éthanol

La morphologie et les proprietes de sorption d’eau et d’ethanol de films extrudes minces de polyamide 6 ont ete etudiees pour differentes conditions de mise en oeuvre (temperature de chill roll (TCR) de 50 et 125°C et taux d’etirage compris entre x et y). L’influence de l’ajout de faibles taux de nanocharges lamellaires (montmorillonite (MMT) ou phosphate de Zirconium (ZrP)) a egalement ete evaluee. L’etirage n’a, dans la gamme etudiee, aucun effet sur la morphologie et les proprietes de sorption des films. Les films de PA6 prepares a une temperature de chill roll de 50°C presentent en revanche une proportion de phase cristalline g plus faible que les films prepares a une TCR de 125°C. L’epaisseur des lamelles cristallines y est plus fine et la mobilite des chaines de la phase amorphe y est reduite. L’ajout de faibles taux de montmorillonite a une TCR de 50°C modifie significativement la mobilite des chaines de la phase amorphe, les proportions des phases cristallines a et g et l’orientation des lamelles cristallines, contrairement a une TCR de 125°C ou l’impact de la MMT n’a ete observe qu’au niveau de l’orientation de la phase cristalline g. Les mecanismes de sorption de vapeur d’eau et d’ethanol ont ete etudies pour l’ensemble des films. Les isothermes de sorption ont ete modelisees afin d’etudier plus particulierement les phenomenes d’agregation observes a haute activite. Une modelisation des courbes cinetiques a egalement ete proposee sur la base de l’approche de Berens et Hopfenberg. La confrontation des donnees thermodynamiques et cinetiques de sorption et des parametres morphologiques caracteristiques des materiaux a permis de conclure a un role preponderant des interfaces entre zone amorphe et zone cristalline sur le transport
Numerical study of metal oxide heterojunction solar cells

Metal oxide (MO) semiconductors have great potential for photovoltaic (PV) application owing to some optimal bandgaps and a variety of possible combinations of the materials. The progress is limited due to lack of high-quality materials, reliable process and theoretical study and models which can guide the development. This paper reports on the numerical modelling of MO semiconductor PV cells. The effects of the bandgap structure, material, doping concentration and layer thickness on the proposed oxide solar cells have been investigated. It was found that, in an ideal case of no defects and no interface states, wide-gap MO, CuO and Cu2O can form a heterostructure n+/p/p+ cell with efficiency up to 28.6%, demonstrating great potential for development.
Electrochromic reaction of InN thin films

Electrochromic (EC) reaction of indium nitride (InN) films prepared by radio frequency (rf) ion plating was studied through their chemical bonding states and crystalline structures as measured by X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD), respectively. In addition, the pH dependence of the EC reaction was characterized. Color of the InN films became darker or lighter when the InN films were polarized anodically or cathodically, respectively, in a Na{sub 2}SO{sub 4} solution. Similar color changes were observed when pH of the Na{sub 2}SO{sub 43} solution was changed from 4.0 to 11.6. The color change at one unit of pH difference corresponded to the EC color change at a potential difference of 59 mV. From these results, H{sup +} and OH{sup {minus}} were confirmed to be active reactants in the EC reaction of the InN films. On the other hand, it was revealed from XPS and XRD results that the amount of hydroxides formed at the grain boundaries and the surface of the anodically polarized InN films was greater than that of the film polarized cathodically. Therefore, the electrochromism of the InN films was concluded to be governed by chemisorption of H{sup +} and OH{sup {minus}} at grain boundaries.
26Al Tracer Diffusion in Nominally Undoped Single Crystalline α-Al2O3

Simultaneous 18O and 26Al tracer diffusion experiments were performed in nominally undoped single crystalline α-Al2O3. The results clearly show that the bulk diffusivity of aluminium is much higher than the bulk diffusivity of oxygen in nominally undoped alumina. Comparing the 26Al tracer diffusivities of Ti doped (300-400 wt. ppm Ti) and nominally undoped single crystalline α-Al2O3 one finds that the aluminium bulk diffusivity is insensitive to the Ti doping.
Electroanalytical Application of Carbon Based Electrodes to the Pharmaceuticals

Abstract Carbon and its derivatives, as the high performance material, occupy a special place in electrochemistry due to its ‐in many ways‐ extreme properties. Recent trends and advances in the electrochemistry of carbon‐based electrodes are reviewed. The varieties of carbon‐based electrodes, their basic physicochemical properties and some characteristics are surveyed. Special attention is paid to the possibilities of carbon‐based electrodes in electroanalytical investigation in pharmaceutical dosage forms and biological samples using modern electrochemical techniques. This review includes a summary of the rules that must be considered for drug analysis from its dosage forms and biological samples using carbon‐based electrodes. The present review is the first comprehensive report on the heterogeneous and homogeneous carbon electrodes, and an addition to many excellent reviews on carbon electrodes in the literature. This review summarizes some of the recent developments and applications of carbon‐based electrodes for drug compounds in their dosage forms and in biological samples in the period from 1996 till 2006. Also some further selected designs (screen‐printed; carbon nanotubes, etc.) and applications have been discussed.
Double resonance optical pumping spectrum and its application for frequency stabilization of a laser diode

We present double resonance optical pumping (DROP) spectra for the 5P3∕2–4D3∕2 transition and the 5P3∕2–4D5∕2 transition of R87b and we use these spectra for frequency stabilization in the 1. 5μm region. The spectra, compared to the conventional double resonance spectrum, show a good signal-to-noise ratio and a narrow spectral linewidth for laser frequency stabilization. The different intensities of the hyperfine states were attributed to the different rates of double resonance optical pumping into the other ground state. When we stabilized the frequency of a 1. 5μm laser diode to the DROP spectrum, the best frequency stability was 1×10−11 after 100s.
Effects of Long‐Term Continuous Cropping, Tillage, and Fertilization on Soil Organic Carbon and Nitrogen of Black Soils in China

Abstract Cultivation and tillage practices alter soil properties and often lead to decline of soil quality. Adoption of appropriate agricultural management systems, however, may maintain soil productivity. This research examined the effects of long‐term continuous cropping, tillage, and fertilization on soil organic carbon (C) and nitrogen (N) contents of black soils in China. Soil samples from 11‐year tillage, 11‐year continuous cropping, and 16‐year fertilization experiments were analyzed. Soil organic carbon (SOC) and N declined with depth in all treatments. Compared with a wheat‐corn‐soybean rotation, continuous cropping of wheat, corn, or soybean reduced SOC and N contents, particularly SOC content. Continuous cropping of corn reduced SOC more than that of soybean or wheat in topsoil layers. Moldboard plowing significantly reduced SOC and N contents, whereas integrated tillage (i.e., moldboard plow for wheat, deep tillage (subsoiling) for soybean, and rotary tillage for corn) increased SOC and N relative to conventional tillage. Use of chemical fertilizers [N, phosphorus (P), and potassium (K)] along with return of crop residues resulted in a substantial increase in SOC and N in topsoil layers. It is proposed that the best management for maintaining soil productivity in the study area would be crop rotation along with the integrated tillage and addition of crop residues and chemical fertilizers.
Modelling of gas–metal arc welding taking into account metal vapour

The most advanced numerical models of gas–metal arc welding (GMAW) neglect vaporization of metal, and assume an argon atmosphere for the arc region, as is also common practice for models of gas–tungsten arc welding (GTAW). These models predict temperatures above 20 000 K and a temperature distribution similar to GTAW arcs. However, spectroscopic temperature measurements in GMAW arcs demonstrate much lower arc temperatures. In contrast to measurements of GTAW arcs, they have shown the presence of a central local minimum of the radial temperature distribution. This paper presents a GMAW model that takes into account metal vapour and that is able to predict the local central minimum in the radial distributions of temperature and electric current density. The influence of different values for the net radiative emission coefficient of iron vapour, which vary by up to a factor of hundred, is examined. It is shown that these net emission coefficients cause differences in the magnitudes, but not in the overall trends, of the radial distribution of temperature and current density. Further, the influence of the metal vaporization rate is investigated. We present evidence that, for higher vaporization rates, the central flow velocity inside the arc is decreased and can even change direction so that it is directed from the workpiece towards the wire, although the outer plasma flow is still directed towards the workpiece. In support of this thesis, we have attempted to reproduce the measurements of Zielińska et al for spray-transfer mode GMAW numerically, and have obtained reasonable agreement.
Microwave Pyrolysis of Wood Pellets

The pyrolysis of wood pellets was investigated using a single-mode microwave cavity, and the dielectric properties of the wood were measured at temperatures up to 750 °C. Below 600 °C, the only microwave-absorbing phase within wood is water. This study has shown categorically that microwave pyrolysis can be achieved without the use of carbon-rich dopants and that the heating of water alone can be used to induce pyrolysis of wood. A number of potential mechanisms are discussed that relate to the power density within the heated material. The yield of bio-oil and biogas is a function of the heating rate and power density, and for the samples used in this study, a threshold power density of 5.0 × 108 W/m3 was found, below which microwave pyrolysis did not occur. The results and hypotheses presented in this article represent the first steps in understanding the fundamental mechanisms of microwave pyrolysis.
Spectroscopy of a ferroelectric plasma cathode

Results of spectroscopic investigations of the plasma formed on the surface of a ferroelectric cathode upon the application of a driving pulse are presented. The ferroelectric plasma cathode was made of a solid solution of Sr, Ba, Ti, Nb, Pb, and O. Its front side was covered by Cu grounded strip electrodes. A driving pulse with an amplitude ≲18 kV and pulse duration of ∼400 ns was applied to the rear Cu disk electrode. A Jobin-Yvon 750M spectrometer was used for visible light dispersion. Spectral line profiles were obtained by a fast framing camera. It was shown that light is emitted from the excited ions and neutral atoms of Cu, Pb, Sr, Ba, Ti, and H within the first 50 ns after the beginning of the driving pulse. By analyzing the Doppler broadening of the observed spectral line profiles it was found that the ion and neutral atom temperature is ⩽0.8 eV. Analysis of the Stark broadening of the Hα and Hβ spectral lines showed the absence of a high (>1 kV/cm) electric field which could be developed at the .
Indirect Fluorescence of Amines in Capillary Electrophoresis, Using Cresyl Violet

Abstract This paper describes the analysis of amines under acidic conditions by capillary electrophoresis (CE) in conjunction with indirect laser‐induced fluorescence (ILIF), using cresyl violet as a probe. In the system, a small pinhole (0.2 mm) and an interference filter (589 nm) were used to confine the light and to minimize the plasma interference from a He–Ne laser, respectively, improving the baseline stability. Adding lithium ions to the background electrolytes (BGEs) is effective to achieve narrower peak profiles, leading to better resolution. The analysis of six amines by CE–ILIF using an aqueous solution, pH 3.5, containing 5.0% methanol, 0.1 mM sulfuric acid, 0.1 mM cresyl violet, and 0.3 mM lithium was complete in 5 min, with the limits of detection (LOD) on the level of µM. Negative peak profiles are for amines with greater electrophoretic mobility than that of lithium ions, but positive peaks for the slower ones. To further improve the sensitivity, on‐line concentration based on pH junction has been demonstrated. When injecting the sample prepared in a solution of 0.2 mM sulfuric acid, pH 3.3, at 15 kV for 60 s, and conducting the separation using the above‐mentioned condition, the sensitivity improvements are greater than 10‐fold compared to that injecting at 15 kV for 5 s. With the advantages of rapidity, sensitivity, and low cost, this method has proven potential for the analysis of trace amines in biological samples.