Miracle-dz/UniFAR-FTUs huggingface dataset:
A CASSCF Study on Photodissociation of Acrolein in the Gas Phase

The potential energy profiles, governing the dissociation of CH2CHCHO to CH3CH + CO, CH2CH + CHO, and CH2CHCO + H in the ground state as well as in the excited singlet and triplet states, have been determined using different ab initio quantum mechanical methods with a correlation-consistent atomic natural orbital basis set, cc-pVDZ. The most probable mechanism leading to different products is characterized on the basis of the obtained potential energy profiles and their crossing points. Also, the geometric and electronic structures of some low-lying electronic states of acrolein, methylketene, methylcarbene, and the CH2CHCO radical are determined by the CASSCF computations.
Low-temperature facile solution-processed gate dielectric for combustion derived oxide thin film transistors

In this work, acetylacetone assisted solution-processed In–Ga–Zn–O (IGZO) thin film transistors (TFTs) using Al2O3 as gate dielectrics were investigated. Normally, fully covered Al2O3 thin films are difficult to achieve by spin coating with conventional solvent, such as 2-methoxyethanol, due to the poor wettability of highly doped silicon. Here, a conventional aluminum nitrate solution with an additive was designed to spin coat robust continuous Al2O3 thin films, resulting from improved solution hydrophilic with a contact angle of 17°. For active layer fabrication, we utilized the previous reported combustion process to lower treatment temperature, which could be confined in the range from 220 °C to 300 °C, without losing the device performance. Results show that all the devices performed well. Especially, after 240 °C annealing of both Al2O3 (in thickness of around 45 nm) and IGZO thin films (in thickness of around 30 nm), we have obtained the following device parameters, namely a Al2O3 dielectric breakdown electric field at 7.8 MV cm−1, a current density of around 1 × 10−6 A cm−2 in the voltage range of −3 V to 3 V, a areal capacitance of 291 nF cm−2 at 100 Hz, a carrier mobility of 0.74 cm2 V−1 s−1, a threshold voltage of −0.4 V, a current on–off ratio of 6 × 103, a subthreshold swing of 375 mV per decade. Fabrication of combustion-processed active layers and our facile solution processed high-k dielectrics provides a feasible approach for low cost oxide flexible TFTs applications.
Effects of Zinc on the New Preparation Method of Hydroxy Double Salts

In this study, a new preparation method of hydroxy double salts (HDSs) including organic compounds between layers has been established in which the HDSs were prepared by reacting ZnO with organic metal salts in water. This method does not need an anion-exchange reaction to incorporate organic compounds into the HDS layers. Moreover, the reaction proceeds under mild conditions around room temperature, and the obtained HDSs showed high crystallinity compared to those obtained by an anion-exchange reaction. We prepared ZnO crystals having a thin-plate structure by the thermal treatment of hydroxy zinc acetate at 873 K.
Pd/Support Interface-Promoted Pd−Ce0.7Zr0.3O2−Al2O3 Automobile Three-Way Catalysts: Studying the Dynamic Oxygen Storage Capacity and CO, C3H8, and NO Conversion

The effect of the Pd−support interface on the dynamic oxygen storage capacity (DOSC) and three-way catalytic activities were investigated using Pd chromatographically distributed between Ce0.7Zr0. 3O2 and Al2O3. CO−He pulse, H2-TPR, and XPS show that the Pd−(Ce, Zr) Ox interface promotes a higher degree of oxygen releasing than the Pd−(Al2O3) interface while maintaining the oxidized states of Pd. Pd promotion at the Pd−(Ce, Zr) Ox interface depends on the oxygen species of ceria−zirconia, and promotion takes place on surface oxygen and subsurface oxygen species. Dynamic CO−O2 transient measurement shows that DOSC is greatly promoted by the Pd−(Ce, Zr) Ox interface. The transient results indicate that the Pd−(Ce, Zr) Ox interface accelerates the oxygen spillover and back-spillover between Pd and the support oxide, but this phenomenon is not obvious for the Pd−(Al2O3) interface. Higher CO oxidation activity was obtained over a catalyst with a higher degree of Pd−(Ce, Zr) Ox interface in proportion to its DOS.
Self‐Assembled 3D Flowerlike Iron Oxide Nanostructures and Their Application in Water Treatment

3D nanostructures have attracted much attention because of their unique properties and potential applications. The simplest synthetic route to 3D nanostructures is probably selfassembly, in which ordered aggregates are formed in a spontaneous process. However, it is still a big challenge to develop simple and reliable synthetic methods for hierarchically selfassembled architectures with designed chemical components and controlled morphologies, which strongly affect the properties of nanomaterials. Iron oxides have been extensively studied in diverse fields including catalysis, environment protection, sensors, magnetic storage media, and clinical diagnosis and treatment. Various iron oxide structures, such as nanocrystals, particles, cubes, spindles, rods, wires, tubes, and flakes, have been successfully fabricated by a variety of methods. However, the self-assembly of these low-dimensional building blocks into complex 3D ordered nanostructures is still considerably more difficult. In order to further understand the mechanism of self-organization and expand the applications of iron oxide nanomaterials, self-assembled iron oxide 3D nanostructures need to be explored in more detail. Herein, we report the synthesis of novel 3D flowerlike iron oxide nanostructures by an ethylene glycol (EG)-mediated self-assembly process. Such a method has been adopted previously for the preparation of V2O5 hollow microspheres, [7]
Mg Environments in the Octahedral Sheet of 2:1 Talc‐Like Hybrid Phyllosilicates: A Comparative XAFS Study

Phenethyl and Phenylaminomethyl talc-like hybrid (TLH) materials prepared by a one-step synthetic procedure are investigated by Mg K-edge X-ray absorption fine structure (XAFS) to obtain structural information on the octahedral sheet of these 2:1 phyllosilicates. A comparison of Mg K-edge X-ray absorption spectra of the talc-like hybrids, synthetic montmorillonite containing 20 % Mg and 80 % Al in the octahedral sheet, and MgO is presented. Three peaks are observed in the near-edge XAFS spectra of the phyllosilicates. Their interpretation is drawn from previous multiple scattering, band structure, and molecular cluster simulations of electron energy loss near-edge structures spectra of MgO. Among the theoretical approaches found in the literature, the molecular cluster calculations highlight the dependence of the observed features on Mg-O and Mg-Mg orbital overlaps. Our results reveal a lower Mg-Mg orbital overlap in the hybrid materials than in MgO. The extended XAFS analysis emphasises a deviation from the regular Mg octahedral coordination in the TLHs. Two different Mg-O distances are identified ; the shorter one is found to be significantly higher than predicted in the theoretical talc structure.
Chemisorption and Reaction of Sulfur Dioxide with Oxidized and Reduced Ceria Surfaces

The interaction of SO2 with highly oriented ceria films is studied as a function of coverage, temperature, and degree of oxidation of the ceria. Soft X-ray photoemission (SXPS) is used to analyze the oxidation state of the ceria and the evolution of the SO2-derived species, while thermal desorption spectroscopy is used to analyze the desorption products. The principle interaction is chemisorption of SO2 at oxygen anions, which reversibly desorbs as SO2 over a broad temperature range from 200 to 600 K. This interaction is characterized as a Lewis acid−base interaction and occurs with approximately equal facility if the surface is hydroxylated or sulfided. On reduced ceria the adsorption is more heterogeneous, suggesting a variety of local bonding environments, including a small, distinguishable amount of adsorption at Ce3+ sites. A significant portion of the chemisorbed SO2 converts to sulfide above 300 K, and the resulting sulfide then equilibrates between bulk and surface sites above 600 K. Adsorption at.
Analytical formulation of the variance method of line-broadening analysis for Voigtian X-ray diffraction peaks

An alternative formulation of the variance method for the line-broadening analysis of polycrystalline materials is presented. It maintains the theoretical basis of the earlier formulations of the variance method, but differs in the manner of calculating the variance coefficients of the line profiles. In the proposed formulation, these are evaluated analytically in terms of the shape parameters of Voigt functions fitted to the X-ray diffraction data. Explicit expressions are thus derived for calculating the (surface-weighted) crystal sizes and (root-mean-square) lattice microstrains from the integral breadths of the Gauss and Lorentz components of the Voigt functions that model the experimental and instrumental line profiles.
ELEMENTARY EXCITATIONS OF A LINEARLY CONJUGATED DIATOMIC POLYMER

The low-lying particlelike excitations of a model linearly conjugated diatomic polymer, ${(A=B)}_{x}$, are found to be pairs of either spin-0 or spin-\textonehalf{} solitons with irrational charge values. The charge values and excitation energies are calculated as functions of the difference of the energy levels of the atomic $p$ orbitals of the two atomic constitutents of the unit cell. The phonon spectrum of the uniform polymer is also calculated.
A model for the enhancement of gas sensing properties in SnO2–ZnO core–shell nanofibres

Sensing properties of the sensors fabricated with SnO2–ZnO core–shell nanofibres were investigated in terms of CO in a comparative manner with the sensors with normal ZnO and SnO2 nanofibres. The results clearly demonstrated that the sensing properties were sharply enhanced by forming a ZnO shell layer on the SnO2 fibres. The mechanism for the enhancement seems to be related to the formation of a fully depleted shell layer due to the presence of heterojunction between the ZnO shell and the SnO2 core fibre. This fully depleted shell layer is likely to pronounce the change in resistance during adsorption and desorption of gaseous species.
Isolated ultracold porphyrins in supersonic expansions. I. Free‐base tetraphenylporphyrin and Zn‐tetraphenylporphyrin

In this paper we report the results of an experimental study of the fluorescence excitation spectra and of the time‐resolved emission of Zn‐tetraphenylporphyrin (ZnTPP) and of free‐base tetraphenylporphyrin (H2TPP) seeded in pulsed supersonic expansions of He. We have studied the S0→S1 transition (the Q band) and the S0→S2 transition (the Soret, B band) of ZnTPP, as well as the S0→S1x transition (the Qx band), the S0→S1y transition (the Qy band), and the S0→S2x transition (the Bx band) of H2TPP. Information was obtained on the electronic energy levels, the vibrational level structure, the details of low‐frequency nuclear motion, and some characteristics of electronic relaxation.
Impact of Pressure Variations on Coal Devolatilization Products. 2. Detailed Product Distributions from 1.0 MPa

This paper reports detailed product distributions for the devolatilization of five coals during transient heating at a rate of 7000 K/s and a pressure of 1.0 MPa. Major noncondensable gases were resolved into C1−C4 hydrocarbons, oils, CO, CO2, H2, and H2O. Fuel-N release was monitored in terms of the tar-N and char-N contents. Elemental compositions are reported for the tars and chars. All major products were monitored in individual tests; therefore, closures on the balances on total mass, carbon, hydrogen, and nitrogen clearly indicate the quality of these data sets. All the measurements were resolved in fine time increments from the onset of primary devolatilization through the attainment of ultimate yields. The novel heating configuration in the tests essentially eliminated secondary volatiles pyrolysis chemistry, so the product distributions are especially well-suited to validating the proposed devolatilization mechanisms. FLASHCHAIN, which is one of the network depolymerization models, interprets the.
Gas Flow Pattern and Mass Transfer Analysis in a Horizontal Flow Reactor for Chemical Vapor Deposition

To study mass transfer characteristics in a vapor deposition reactor, gas flow patterns in a horizontal tube were investigated. Combined free and forced convection spiral flow and pure forced convection laminar flow were observed depending on experimental conditions of various flow rates and pressures. Further, local deposition rates under two flow behaviors were numerically obtained by solving a three‐dimensional mass conservation equation. It was estimated on the basis of calculated results that forced convection laminar flow in a rectangular reactor produced better uniformity on the deposition rate distribution across the width than did combined convection spiral flow.
Efficient Resolution of Enantiomers by Coupling Preferential Crystallization and Dissolution. Part 1: Experimental Proof of Principle

The resolution of enantiomers can be achieved by preferential crystallization as soon as they crystallize as a conglomerate. However, several successive and alternate crystallizations of each enantiomer as well as seeds of both enantiomers are required for this process to be efficient. The performance can be increased by using two tanks coupled via the liquid phase. In one subcooled tank, the crystallization of a single enantiomer is carried out by enantioselective seeding, while a suspension of racemic mixture in equilibrium at the saturation temperature with the liquid phase is present in a second tank. Over the course of the crystallization, the concentration of the seeded enantiomer decreases. Because of the liquid exchange, the crystallizing enantiomer becomes undersaturated in the second tank, leading to its selective dissolution. Crystallization and dissolution continue simultaneously in both tanks until the solid phase in the second tank becomes enantiopure. At this point, both suspensions can be .
Chemical and enzymatic changes in soil treated with ammonium glufosinate.

Intensive use of synthetic chemicals in crop cultivation ensures high crop yields. On the other hand, excessive use of agrichemicals disturbs the biological balance and leads to the contamination of soil environment. The resistance of soil to this type of pollution depends on its physical, chemical and biological properties. Persistence of chemical substances in soil plays a fundamental role in environmental pollution. Therefore, it is important to monitor how long a chemical agent applied to soil remains active. Soil microorganisms and their enzymatic activity are the best indicators of soil contamination with chemical compounds. The aim of this study was to evaluate the influence of the active ingredient (ammonium glufosinate) of the herbicide Basta 150 SL on the microbial activity and chemical properties of soil under winter rape cultivation. The investigations on the herbicide Basta 150 SL (with ammonium glufosinate as the active ingredient) consisted of a three-year field experiment set up on soil representing the class of black soils. Basta 150 SL was applied to soil in a dose recommended by the producer (2.5 dm3 ha-1) and at a 10% higher dose (2.75 dm3 ha-1). Soil was sampled for analyses on 8 dates, i.e. immediately after winter rapeseed harvest and after 2, 10, 12, 14, 22, 24 and 26 months of the experimental period. The study demonstrated that the dose of the chemical agent substantially affected the rate of ammonification and nitrification. A higher dose resulted in the significantly lower rate of the above processes. The manufacturer’s recommended dose caused in a significant decrease in the proteolytic activity of soil. None of the applied doses, however, had any significant effect on the soil activity urease. After the application of a recommended dose of Basta 150 SL, the pHKCl values and C:N ratio were higher.
CO2 Absorption by Lithium Silicate at Room Temperature

Lithium silicate has been studied mainly as a CO2 absorbent at high temperatures of around 773 K. It has recently been observed that lithium silicate also absorbs atmospheric CO2 at room temperature. In this study, lithium silicate absorbent was packed in an absorption column and the effectiveness of this column was confirmed. Based on this result, the effectiveness of lithium silicate in absorbing atmospheric CO2 at room temperature was evaluated. It was found that humidity promoted absorption. This mechanism was examined and ascribed to the relationship between the water content in lithium silicate and CO2 absorption. In addition, the effectiveness of lithium silicate absorbent was compared with that of a commercially available absorbent (soda lime) under conditions of controlled humidity, and the superiority of lithium silicate was confirmed.
Electromagnetic ion beam instabilities

The linear theory of electromagnetic instabilities driven by an energetic ion beam streaming parallel to a magnetic field in a homogeneous Vlasov plasma is considered. Numerical solutions of the full dispersion equation are presented. At propagation parallel to the magnetic field, there are four distinct instabilities. A sufficiently energetic beam gives rise to two unstable modes with right‐hand polarization, one resonant with the beam, the other nonresonant. A beam with sufficiently large T⊥/T∥ gives rise to the left‐hand ion cyclotron anisotropy instability at relatively small beam velocities, and a sufficiently hot beam drives unstable a left‐hand beam resonant mode. The parametric dependences of the growth rates for the three high beam velocity instabilities are presented here. In addition, some properties at oblique propagation are examined. It is demonstrated that, as the beam drift velocity is increased, relative maxima in growth rates can arise at harmonics of the ion cyclotron resonance for both.
Oxidation of biologically produced elemental sulfur under neutrophilic conditions

BACKGROUND: Previous research on a biotrickling filter for the removal of high loads of H 2 S showed that accumulation of elemental sulfur (S 0 ) when dealing with high H 2 S concentrations could lead to reactor clogging. Since S° can also serve as substrate for sulfur-oxidising bacteria, this study investigates the biological oxidation of S 0 as a remediation strategy. RESULTS: Results indicated that biological oxidation of S° inside a clogged biotrickling filter occurred at a comparable rate to those reported for stirred tank reactors. When biologically produced dried and powdered S 0 was manually added as a substrate in stirred tank reactor experiments, significantly lower S 0 oxidation rates were found compared to those for biological S 0 freshly produced in situ. It was speculated that either the powdered S° particle size or the surface properties hindered S° bioavailability even in a well-stirred environment. Respirometric experiments with the same powdered S° and acetone-dissolved S° confirmed that biological oxidation of S 0 was basically limited by the solid S° bioavailability. CONCLUSIONS: Therefore, results showed that S° oxidation basically depends on S 0 bioavailability and that Sulfate volumetric production rates as high as 3.48 mmol SO 4 2- h -1 L -1 can be achieved inside a clogged biotrickling filter probably due to the high biomass retention capacity. Overall, the results indicate that biological oxidation of S° can be considered a suitable strategy for unclogging bioreactors clogged with S 0 .
Physisorption & Chemisorption of Oxygen Molecules on Single- and Multi-walled Carbon Nanotubes

The unique porosity of single- and multi-walled carbon nanotubes has prompted considerable interest in their gas adsorption properties. Among all gases, the interactions of oxygen with single-wall carbon nanotubes are widely studied. Sensitivity of their electronic properties to oxygen exposure can be used as the basis for a chemical sensor. Recent studies have shown that the transport properties of single-walled nanotubes change dramatically upon exposure to oxygen molecules. Practical applications for the production of better gas sensors as thermoelectric nano-nos is a key issue in the subject. Also, oxygen molecules could affect transport properties indirectly, by binding to donor or acceptor centers in the substrate or at the contacts or directly, by binding to the nanotube. Oxygen gas could be physisorbed via dispersive van der Waals forces or chemisorbed via formation of a chemical bond, and adsorption could take place either on perfect nanotube walls or at defect sites. We review the recent works published on the both theoretical and experimental study of adsorption data concerning the oxygen gas on the carbon nanotube materials.
Hierarchical gecko-inspired nanohairs with a high aspect ratio induced by nanoyielding

We present a simple method for fabricating hierarchical polymeric nanohairs using a multi-branched anodic aluminum oxide (AAO) template prepared by two-step anodization and barrier layer thinning processes. Combined with nanohair yielding of a polymeric material during peeling-off from the hydrophobically modified AAO template, elongated hierarchical nanohairs with a high aspect ratio were fabricated without fiber collapse, which showed excellent adhesive and frictional properties compared to other structures such as single-level nanohairs and hierarchical nanohairs with a low aspect ratio. Furthermore, this surface showed remarkable superhydrophobic properties similar to those of natural gecko foot hairs.
Biases in methane chamber measurements in peatlands

Abstract The paper presents results of CH4 emission measurements at peatland with the application of the dynamic chamber technique. The measurements were conducted in two types of chambers differing in shape, height, volume and technology used to assure their tightness. The study tested how the following factors: 1) forced chamber headspace mixing or its absence, 2) mistakes of the person conducting measurements, 3) improper application of linear technique for calculating CH4 fluxes, and 4) simulated air sampling typical for static chambers, influence the significance of errors and the underestimation rate of CH4 fluxes measured in situ. It was indicated that chamber headspace mixing allows estimating methane fluxes with a smaller error than in the case of measurements conducted without mixing, and CH4 fluxes in such conditions can be 47 to 58% higher (depending on the chamber type) than in a chamber without fans. Using dynamic chambers and a fast analyzer to measure methane fluxes allows shortening the methane measurement process to a few minutes. On the other hand, using static chambers for methane flux measurements may lead to 70% underestimation of the calculated flux.
Experimental study on acoustic resonance phenomena in ageing high-intensity discharge lamps

It is widely thought that ageing a metal halide (MH) lamp will result in changes in the acoustic resonance eigenfrequencies but to date no experimental data on this topic has been reported in the literature. A study on the influence of the operating time on the stability of low-wattage MH lamps is now presented. It is shown that the age of a lamp does not affect the fundamental acoustic eigenfrequency values. The upper limit of the frequency of the highest acoustic resonance band at which the arc will become unstable is not affected by the age of the lamp. However, the lamp age does influence the extent of instability inside the lamp with the lamp voltage significantly increasing