Miracle-dz/UniFAR-FTUs huggingface dataset:
A three-dimensional time-dependent wavepacket calculation for bound and quasi-bound levels of the ground state of HCO: resonance energies, level widths and CO product state distributions

A newly developed scheme for treating poiar angle coordinates has been used in the solution of the time-dependent Schrodinger equation for a triatomic system in Jacobi coordinates. This has been applied to calculations of the energies of bound vibrational levels and quasi-bound resonances of HCO in its ground electronic state. Initial wavepackets have been chosen to simulate the B 2A′–X 2A′ emission spectrum of HCO (the ‘hydrocarbon flame bands’), and to represent dissociation on the X2A′ surface following Renner–Teller-induced internal conversion from the A2A″ state. A revised geometry rCH= 1.12 A, rco= 1.37 A and αHCO= 107A has been derived for the B;state by comparison of theoretical and experimental Franck–Condon factors. The out-going waves have been analysed to yield vibration–rotation population distributions at all energies for the CO dissociation product. The wavefunctions for selected quasi-bound vibrational levels have been generated by resonant driving of the time-dependent equation, and graphically illustrate the vibrational redistribution accompanying dissociation.The pattern of lifetimes and product state distributions is in good qualitative agreement with the available experimental data, and is found to be correlated with empirical vibrational quantum numbers for the quasi-bound resonances. The dissociation dynamics are significantly different for states with high v2 from those for high v3. These variations are discussed in relation to the nature of the ab initio potential-energy surface and of the vibrational motion for each state.
Measurements of Detonation Pressure

The ``aquarium technique'' is applied in the experimental determination of the equation of state for water and Lucite. Results for water are compared with similar results obtained by other methods. Measurements of the peak pressures in the detonation waves are presented for explosives of various types and rates of reaction. The peak pressures were found to be the Chapman‐Jouguet or ``detonation'' pressures of the thermohydrodynamic theory. There was no evidence whatever for the ``spike'' of the Zeldovich‐von Neumann model even though conditions were such that this spike would have been detected by the method employed if it were actually present, at least in the large diameter, nonideal explosives of maximum reaction zone length.
Multiple Large Pyogenic Granulomas Overlying a Burn: Case Report and Literature Review

Pyogenic granuloma is a vascular lesion of the skin commonly found in children and young adults. It is known to erupt following skin laceration or penetrating injury, but is only rarely reported in children after a burn injury. In this report we present an unusual presentation of large multiple pyogenic granuloma lesions following a scald burn in a 17-month old child and review thespars literature on the subject. This phenomenon may represent a severe form of hypergranulation developing in dermal burns allowed for spontaneous healing.
Effects of organically modified nanoclay on the transport properties and electrochemical performance of acid‐doped polybenzimidazole membranes

Nanocomposite polyelectrolyte membranes based on phosphoric acid (H3PO4) doped polybenzimidazoles (PBIs) with various loading weights of organically modified montmorillonite (OMMT) were prepared and characterized for direct methanol fuel cell (DMFC) applications. X-ray diffraction analysis revealed the exfoliated structure of OMMT nanolayers in the polymeric matrices. An H3PO4–PBI/OMMT membrane composed of 500 mol % doped acid and 3.0 wt % OMMT showed a membrane selectivity of approximately 109,761 in comparison with 40,500 for Nafion 117 and also a higher power density (186 mW/cm2) than Nafion 117 (108 mW/cm2) for a single-cell DMFC at a 5M methanol feed. © 2010 Wiley Periodicals, Inc. J Appl Polym Sci, 2010
Sb-induced surface stacking faults at Ag(111) and Cu(111) surfaces: density-functional theory results

Using the CASTEP computer code we have conducted structural optimization calculation in the generalized-gradient approximation for the Ag(111)(√3×√3)R30°-Sb and Cu(111)(√3×√3)R30°-Sb surface phases with a view to exploring the findings of several recent experimental studies which indicate that the outermost surface alloy layer in these surfaces contains substrate and Sb atoms in the hcp hollow sites, leading to a stacking fault at the alloy-substrate interface. The results confirm that these structures do have lower total energy than the unfaulted geometries. In Ag(111) the stacking fault energy for a clean surface layer is especially low, and becomes negative in the presence of the partial Sb substitution. The relative energies of alternative Sb surface structures on Ag(111) are consistent with those of previous theoretical calculations, while the detailed geometry of the two optimal structures agrees well with experimental results.
Prediction of Melt Pool Dimension and Residual Stress Evolution with Thermodynamically-consistent Phase Field and Consolidation Models During Re-melting Process of SLM

Re-melting process has been utilized to mitigate the residual stress level in the selective laser melting (SLM) process in recent years. However, the complex consolidation mechanism of powder and the different material behavior after the first laser melting hinder the direct implementation of the re-melting process. In this work, the effects of re-melting on the temperature and residual stress evolution in the SLM process are investigated using a thermo-mechanically coupled finite element model. The degree of consolidation is incorporated in the energy balance equation based on the thermodynamically-consistent phase-field approach. The drastic change of material properties due to the variation of temperature and material state is also considered. Using the proposed simulation framework, the single-track scanning is simulated first to predict the melt pool dimension and validate the proposed model with the existing experimental data. The obtained thermal histories reveal that the highest cooling rate is observed at the end of the local solidification time which acts as an important indicator for the alleviation of temperature gradient. Then, the scanning of a whole single layer that consists of multiple tracks is simulated to observe the stress evolution with several re-melting processes. After the full melting of powder material in the first scanning process, the increase of residual stress level is observed with one remelting cycle. Moreover, the predicted stress level with the re-melting process shows the variation trend attributable to the accumulated heat in the tracks. The numerical issues and the detailed implementation process are also introduced in this paper.
Challenge to Extrusion of Low-Density Microcellular Polycarbonate Foams Using Supercritical Carbon Dioxide

This research investigated the expansion behavior of extruded polycarbonate (PC) foams blown with supercritical (sc) CO2 to achieve low-density microcellular foams. The expansion behavior of PC foam was interpreted by the amount of gas retained in the cell structure in consideration of cell opening, cell-to-cell diffusion, and melt stiffening. The expansion ratio curve plotted against the die temperature showed a typical mountain shape, confirming our previous results. In addition, because the expansion behaviors and foam properties are strongly dependent on the cell density, the cell nucleation behaviors were also thoroughly investigated. Three filamentary dies were designed to investigate the effects of the die geometry. The pressure-drop rate had some effect on the cell density of PC foams as expected, i.e., a higher pressure-drop rate resulted in a higher cell density of PC foams. A high pressure-drop rate was also favorable for a high expansion ratio. By controlling all of these parameters, an expans.
Variation of Critical Heat Flux by Flow Oscillation in a Small Vertical Channel

The effect of sinusoidal oscillation of inlet mass flux on the critical heat flux (CHF) in forced convective boiling was investigated in experiment and numerical calculation. In the experiment, the test section was a small stainless steel round tube of 5 mm in inside diameter, filtrated and deionized tap water was used as a test fluid, and the flow direction was set to vertical upward. The heated length was 1,600 mm. Electric power supplied to a circulation pump was varied periodically to oscillate the inlet mass flux sinusoidally. Direct current was passed through the test section tube to heat it ohmically. The occurrence of critical heat flux condition was detected using the signal from the thermocouples that were spot-welded on the outer wall of the test section tube. In the present experimental conditions, it was expected that the critical heat flux condition was triggered by the dryout of liquid film in annular two-phase flow regime. The main experimental parameters were the time-averaged inlet mass flux and the amplitude and period of flow oscillation. The system pressure was also used as an important experimental parameter since a boiling water reactor is operated under high pressure condition. If the oscillation period is long enough, it is expected that the critical heat flux under the flow oscillation condition is close to that for the steady state when the flow rate is equal to the minimum flow rate in the oscillatory condition. On the other hand, the decrease of the critical heat flux would be mitigated if the oscillation period is shortened, since interaction would take place between the thin and thick film regions within a boiling channel. In accordance with this expectation, the critical heat flux measured under the flow oscillation condition was reduced with an increase in the oscillation period. It was demonstrated that the reduction of critical heat flux under flow oscillation condition can be correlated fairly well using the concept of dimensionless heated length. Numerical calculations using a one-dimensional three-fluid model were also carried. The calculated critical heat fluxes for flow oscillation conditions increased with increased value of dimensionless heated length, as in the present experiment.Copyright © 2009 by ASME
Re‐evaluation of Hot Water Extraction for Boron Availability by Use of a Boron Sorption Index

In acidic and calcareous soils located in the Lazio region (Italy), eight chemical extractants were compared for the evaluation of soluble soil boron (B) to determine the sorption capacity of added B by short‐term (24 h) and long‐term (60 days) B–soil contact. This comparison was carried out to assess the degree of B saturation for each soil and to investigate the relationships between such parameters and soil properties. The content of extractable B decreased inversely with the equilibration time after addition to the soil for all soils; the extractable B values increased after B addition but decreased with longer incubation time. In all soils without added B, the hot water extractant (HWE, taken as the reference method) was closely related to other methods; in soils with added B, the 24‐h period showed that HWE was related to other methods, whereas in calcareous soils it was partially correlated. The B sorption index (BSI, an empirical measure of the soil B retention, correlated with the B maximum adsorption capacity from the Langmuir isotherm) showed slight differences in the soils, whereas for the B availability index (BI, the aliquot of applied B recovered as extractable B), the values decreased with longer incubation time. The BI values derived from the short‐term (BI24h) and the one relative to the 60 days (BI60d) were highly correlated and were inversely correlated to the BSI values, but the BI‐Hwe ones exhibited the highest linear r values either for short or long period. The Hwe method provided the better correlations with all the compared methods, and it is the most suitable to evaluate the BI.
A FAST AND MILD METHOD FOR NITRATION OF AROMATIC RINGS

The use of benzyltriphenylphosphonium nitrate (PhCH 2 Ph3P+NO3 −) (BTPPN) as a useful reagent for nitration aromatic compounds in the presence of methanesulfonic anhydride under solvent-free conditions is described. This methodology is useful for nitration of activated aromatic rings.
Size effects and hydrogen storage properties of Mg nanoparticles synthesised by an electroless reduction method

Magnesium nanoparticles have been synthesized by reducing di-n-butylmagnesium with lithium in the presence of naphthalene as an electron carrier. The reactants' ratio significantly influenced the particle size leading to some control of the nucleation and growth process with magnesium particles as small as 8 nm produced at high lithium/naphthalene ratios. Studies of hydrogen storage properties showed that these materials were capable of hydrogen uptake at low temperatures (<150 °C) with kinetics dependent to some extent on the particle size. More remarkably, thermodynamics were found to significantly deviate from that of bulk MgH2 with a significant decrease of both enthalpy (to 63.5 ± 1.8 kJ mol−1 H2) and entropy (to 118.4 ± 3.1 J K−1 mol−1 H2) for particle sizes below 25 nm. These effects are much larger than previously thought and demonstrate that even relatively large isolated nanoparticles can undergo significant thermodynamic alterations.
The effects of leaf litter chemistry and anatomical traits on the litter decomposition rate of Quercus frainetto Ten. and Quercus cerris L. in situ

This paper presents the results of a one-year decomposition experiment on Quercus frainetto Ten. and Quercus cerris L. leaf litter in natural conditions. The decomposition rate constant was 0.831 yr? 1 (Q. frainetto) and 0.458 yr? 1 (Q. cerris). For the initial chemical composition of the oaks? litter, differences were not found in concentrations of lignin and fats, waxes and oil fractions, but were found for water-soluble matter, hemicellulose and cellulose. Later decomposition stages indicated that lignin and fats, waxes and oil fractions influenced differences in both oaks? litter decay rates. Anatomical analysis revealed differences between the oaks in leaf mesophyll and epidermis but not in the entire leaf and lower epidermis. Results after 12 months of the experiment revealed that 48.04% of the entire leaf, 53.30% of mesophyll, 32.93% of lignified upper and 47.67% of lower epidermis in Q. frainetto, and 28.70% of the entire leaf, 31.60% of mesophyll, 25.17% of lignified upper and 20.93% of lower epidermis in Q. cerris were decomposed. Reduction in leaf thickness mainly was caused by the reduction of mesophyll parenchyma, composed of easily degradable plant materials. Leaf tissues with the most recalcitrant plant materials were lignified upper epidermis, covered by a thick cuticle composed of fats and waxes, and xylem within the leaf veins.
Photocatalytic Oxidation of Carbon Monoxide over NiO/SnO Nanocomposites under UV Irradiation

The NiO/SnO2 nanocomposites have been prepared by the simple coprecipitation method and further characterized by the XRD, SEM, TEM, UV-Vis, and BET. X-ray diffraction (XRD) data analyses indicate the exclusive formation of nanosized particles with rutile-type phase (tetragonal SnO2) for Ni contents below 10 mol%. Only above 10 mol% Ni, the formation of a second NiO-related phase has been determined. The particle size is in the range from 12 to 6 nm. It decreases with increasing amounts of doping NiO. The morphology of NiO-doped SnO2 nanocrystalline powders is spherical, and the distribution of particle size is uniform, as seen from transmission electron microscopy (TEM). The photocatalytic oxidation of CO over NiO/SnO2 photocatalyst has been investigated under UV irradiation. Effects of NiO loading on SnO2, photocatalyst loading, and reaction time on photocatalytic oxidation of CO have been systematically studied. Compared with pure SnO2, the 33.3 mol% NiO/SnO2 composite exhibited approximately twentyfold enhancement of photocatalytic oxidation of CO. Our results provide a method for pollutants removal. Due to simple preparation, high photocatalytic oxidation of CO, and low cost, the NiO/SnO2 photocatalyst will find wide application in the coming future of photocatalytic oxidation of CO.
Blockchain and IoT for Insurance: A Case Study and Cyberinfrastructure Solution on Fine-Grained Transportation Insurance

In this study, we initiate a cyberinfrastructure solution by synergizing both the blockchain and Internet of Things (IoT) technologies for transportation insurance. The insurance premium related services are encapsulated in “on-chain” chaincodes to perform over the facts on vehicle’s trip and driver’s behavior, which are deduced through “off-chain” analytic services using the sensing data collected from vehicles’ on-board sensors. A hybrid scheme coordinating both the permissioned (Hyperledger) and public (Ethereum) blockchains is proposed to exploit their respective capabilities in terms of high transaction throughput and built-in cryptocurrency. A working prototype platform is implemented with a basic premium calculation model. The prototype system is deployed across Amazon Web Services (AWSs) cloud in a real-world Internet environment. A comprehensive performance study from the aspects of throughput, latency, and resource usage under different configurations is presented to show the solution’s feasibility. The design practice and research findings are concluded in consort with the experience gained for further enhancing the proposed solution and extending the functional features such as a more realistic insurance policy to be applied in generic vehicle insurance applications.
Joint Reducer Placement and Coflow Bandwidth Scheduling for Computing Clusters

Reducing Coflow Completion Time (CCT) has a significant impact on application performance in data-parallel frameworks. Most existing works assume that the endpoints of constituent flows in each coflow are predetermined. We argue that CCT can be further optimized by treating flows’ destinations as an additional optimization dimension via reducer placement. In this article, we propose and implement RPC, a joint online Reducer Placement and Coflow bandwidth scheduling framework, to minimize the average CCT in cloud clusters. We first develop a 2-approximation algorithm to minimize the CCT of a single coflow, and then schedule all the coflows following the Shortest Remaining Time First (SRTF) principle. We use real testbed experiments and extensive large-scale simulations to demonstrate that RPC can reduce the average CCT by 64.98% compared with the state-of-the-art technologies.
Visual Analysis of Text Data Volume by Frequencies of Joint Use of Nouns and Adjectives

The presented research is devoted to the problems of studying the cluster structure of multidimensional data volumes. This paper presents the results of numerical experiments on the study of data volumes consisting of frequencies of joint use of adjectives and nouns. The volumes of data were obtained from samples from text collections in Russian. The aim of the research is to analyze the cluster structure of the studied volume and semantic proximity of words in clusters and subclusters. The hypothesis was used that words with similar meaning should occur in approximately the same context. In this regard, in the space of features, they will be at a relatively close distance from each other, while differing words will be at a more distant distance from each other. Research is carried out using elastic maps, which are effective tools for visual analysis of multidimensional data. The construction of elastic maps and their extensions in the space of the first three principal components makes it possible to determine the cluster structure of the studied multidimensional data volumes. The analysis of the cluster structure for the considered volume of multidimensional data is carried out. The influence of transposition of the initial data array is considered. Such analysis can be useful in the tasks of confronting negative verbal influences such as fake news, hidden propaganda, involvement in sects, verbal manipulation, etc.
Transformer Secondary Voltage Based Resonant Frequency Tracking for LLC Converter

Unregulated LLC resonant converters operating at resonant frequency have been adopted in numerous applications due to its high efficiency characteristic. However, in practice, resonant frequency operation cannot always be guaranteed due to the tolerances and variations of circuit parameters. Therefore, in this brief, a simple resonant frequency tracking method based on the transformer secondary voltage is proposed. When LLC converter operating in the below resonant frequency region, the ratio of the average transformer secondary voltage and output voltage is less than unity, while the ratio is unity at resonant frequency. By adopting this characteristic, the resonant frequency tracking is achieved by comparing the calculated voltage ratio and unity, then the switching frequency is adjusted to track the resonant frequency. To reduce the sampling circuit complexity, the rectified transformer secondary voltage is sensed, and the voltage ratio becomes 0.5 at resonant frequency. The effectiveness of the proposed resonant frequency tracking method has been experimentally validated under different scenarios.
Numerical studies of optical gain of coupled quantum wells based on InGaAsN material system

The optical gain of two coupled quantum wells fabricated from a new material system of InGaAsN/GaAs is studied by applying 10‐band k·p Hamiltonian matrix. A self‐consistent scheme which involves simultaneous solution of matrix Schrödinger and Poisson equations was applied. The optical gain spectra were obtained and analyzed for various values of nitrogen composition and barrier widths. They show optimum values for particular barrier width, although the variations are not significant. However, the magnitude of gain peak undergoes significant changes when varying nitrogen composition. The determined parameters and their variations can play significant role in designing practical structures based on InGaAsN/GaAs material systems. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Non-Invasive Determination of Blood Glucose Concentration Using a Near-Field Sensor

This article demonstrates a model of a near-field sensor, which is a combined slot antenna based on a flexible substrate RO3003. It is shown that the sensor has a high penetration of electromagnetic waves into highly absorbing media due to the length of the near field. In addition, it has a small size (diameter the sensor is 25 mm, thickness 0.76 mm). The simplified model of a hand simplified with a shallow vein depth was constructed. This model based on the experimentally obtained data of dielectric constant for glucose concentrations of 1.2–10 mmol/l. The simulation results, carried out in the frequency range 0.5–5 GHz, showed the possibility of determining a small change in blood sugar level from the reflected signal data.