Miracle-dz/UniFAR-FTUs huggingface dataset:
Surface tension of pure liquid lanthanide and early actinide metals

A systematic theoretical study of the surface tension of liquid rare earth metals and early actinides is performed. An equation, based on the theoretical considerations suggested by Eyring, enables one to calculate the surface tension of elementary substances in a wide temperature range from melting to boiling points. The results of temperature-dependent surface tension calculations of a pure liquid terbium (1629–1880 K) are fitted as γ = 845−0.1 (T − T m) (mJ m2), where the surface tension decreases linearly with temperature. The surface tension was also calculated, at melting points, for all the liquid rare earth metals from La to Lu and for the first six metals of the actinide series from Ac to Pu. It is observed that the lanthanides may be divided into three groups in accordance with their electronic structure. Mostly, the calculated results agree well with available experimental data.
Catalysis Science & Technology

Supported Pt nanoparticles are widely used for the catalytic dehydrogenation of propane to propene. Monometallic Pt catalysts are subject to fast deactivation. A successful strategy for stabilization is alloying Pt with a second metal. In this study, we present a novel approach for the precise formation of bimetallic nanoparticles via tailoring of the interface between metal nanoparticles and the support. An ultra-thin functional layer of ZnO is deposited via atomic layer deposition on SiO 2 . The supported Pt nanoparticles undergo a phase transformation and form Pt 1 Zn 1 alloy nanoparticles under reductive thermal treatment. The resulting Pt 1 Zn 1 catalyst showed a high and stable selectivity to propene over 12 hours of time on stream. The activity of the Pt 1 Zn 1 catalyst was 1.5 times higher than that of a catalyst of the same composition prepared by incipient wetness impregnation. The nanoalloy formation causes electronic and geometric modification of Pt which reduces side reactions and leads to a stable and active propane dehydrogenation catalyst.
Potential bioavailability of organic matter from atmospheric particles to marine heterotrophic bacteria

Abstract. The surface ocean receives important amounts of organic carbon from atmospheric deposition. The degree of bioavailability of this source of organic carbon will determine its impact on the marine carbon cycle. In this study, the potential availability of dissolved organic carbon (DOC) leached from both desert dust and anthropogenic aerosols to marine heterotrophic bacteria was investigated. The experimental design was based on 16 d incubations, in the dark, of a marine bacterial inoculum into artificial seawater amended with water-soluble Saharan dust (D treatment) and anthropogenic (A treatment) aerosols, so that the initial DOC concentration was similar between treatments. Glucose-amended (G) and non-amended (control) treatments were run in parallel. Over the incubation period, an increase in bacterial abundance (BA) and bacterial production (BP) was observed first in the G treatment, followed then by the D and finally A treatments, with bacterial growth rates significantly higher in the G and D treatments than the A treatment. Following this growth, maxima of BP reached were similar in the D (879 ± 64 ng C L−1 h−1; n=3) and G (648 ± 156 ng C L−1 h−1; n=3) treatments and were significantly higher than in the A treatment (124 ng C L−1 h−1; n=2). The DOC consumed over the incubation period was similar in the A (9 µM; n=2) and D (9 ± 2 µM; n=3) treatments and was significantly lower than in the G treatment (22 ± 3 µM; n=3). Nevertheless, the bacterial growth efficiency (BGE) in the D treatment (14.2 ± 5.5 %; n=3) compared well with the G treatment (7.6 ± 2 %; n=3), suggesting that the metabolic use of the labile DOC fraction in both conditions was energetically equivalent. In contrast, the BGE in the A treatment was lower (1.7 %; n=2), suggesting that most of the used labile DOC was catabolized. The results obtained in this study highlight the potential of aerosol organic matter to sustain the metabolism of marine heterotrophs and stress the need to include this external source of organic carbon in biogeochemical models for a better constraining of the carbon budget.
Long‐term exposure to monoclonal anti‐TNF is associated with an increased risk of lymphoma in BAFF‐transgenic mice

The impact of treatment on the risk of lymphoma in patients with rheumatoid arthritis (RA) is unclear. Here, we aimed to assess if the risk of lymphoma differs according to the type of tumor necrosis factor inhibitor (TNFi), comparing monoclonal anti‐TNF antibodies to the soluble TNF receptor. We used B cell activating factor belonging to the TNF family (BAFF)‐transgenic (Tg) mice as a model of autoimmunity‐associated lymphoma. Six‐month‐old BAFF‐Tg mice were treated with TNFi for 12 months. Histological examination of the spleen, assessment of the cellular composition of the spleen by flow cytometry and assessment of B cell clonality were performed at euthanasia. Crude mortality and incidence of lymphoma were significantly higher in mice treated with monoclonal anti‐TNF antibodies compared to both controls and mice treated with the soluble TNF receptor, even at a high dose. Flow cytometry analysis revealed decreased splenic macrophage infiltration in mice treated with monoclonal anti‐TNF antibodies. Overall, this study demonstrates, for the first time, that a very prolonged treatment with monoclonal anti‐TNF antibodies increase the risk of lymphoma in B cell‐driven autoimmunity. These data suggest a closer monitoring for lymphoma development in patients suffering from B cell‐driven autoimmune disease with long‐term exposure to monoclonal anti‐TNF antibodies.
Efficiency in the Generation of the Boltzmann−Gibbs Distribution by the Tsallis Dynamics Reweighting Method

We numerically investigated deterministic methods for constructing the Boltzmann-Gibbs (BG) distributions used in molecular dynamics simulations. Tsallis dynamics (TD) is a deterministic dynamical equation that can generate the Tsallis distribution and reconstruct the BG distributions by a reweighting method. This method is applied to the 1-dimensional harmonic oscillator and 1-dimensional double-well potential, which are fundamental interaction models and have been typical examples yielding problematic results in conventional molecular dynamics simulations. We examined the ability of TD to produce the BG distributions using these low-dimensional models and the alanine tripeptide system, comparing the results with those of a conventional deterministic method that directly produces the BG distribution. We found the TD produced efficient sampling, including full phase-space covering to generate the correct BG distribution for the 1-dimensional harmonic oscillator, powerful barrier crossing against the traps at the local minima of the double-well potential, and a wide-region sampling in the potential energy space for the alanine system. Problems for the method are also discussed.
The analysis of a time-of-flight neutron diffractometer for amorphous materials: the structure of a molecule in a liquid

A comparison is made of the conventional method of using a continuous monochromatic slow neutron beam method of measuring the structure factor of an amorphous material (e.g. a liquid or a glass) and the method using a pulsed beam of heterochromatic neutrons and measurement of their time-of-flight. The Placzek [1] method has been adapted to the analysis of the time-of-flight experiment. The corrections required to convert the measured counting rates to static structure factors are explicitly evaluated for various detector laws and for any incident spectrum. It is shown that there is no particular virtue in equal-path time-of-flight arrangements. There is however a particular interest in a ‘1/v 2’ detector. The method of analysis is of particular value for the determination of the interference part of the structure factor at high momentum transfer. Some recent experiments on molecular liquids (Clarke and Dore [2 (a] are analysed and it is shown that certain features of the structure of a molecule in the liq.
Ab Initio Simulations on the Carbonated Apatite Structure

ab initio simulations were employed to investigate the crystal structure of carbonated apatite (CAp). Two possible sites for the carbonate ions in the apatite lattice were considered: carbonate substituting for OH- ion (type-A) and for PO43- ion (type-B). A combined type-AB substitution was also proposed and numerous possible charge compensation mechanisms were treated. The results show that the most stable type-A CAp had its carbonate triangular plane almost parallel to c-axis, making an angle of about 2° at z = 0.46. In the most stable type-B CAp structure, the nearest Ca (2) ion was replaced by a sodium ion and the carbonate group was lying almost flat in b/c-plane. Of all the models considered, mixed substitution type-AB where two carbonate ions replacing one phosphate group and one hydroxyl group shows the most stable structure.
Pore Characteristics and Factors Controlling Lacustrine Shales from the Upper Cretaceous Qingshankou Formation of the Songliao Basin, Northeast China: A Study Combining SEM, Low‐temperature Gas Adsorption and MICP Experiments

To investigate pore characteristics and the factors controlling lacustrine shales, geochemical, mineralogical and petrophysical experiments were performed on 23 shale samples from the Qingshankou Formation of the Songliao Basin, China. A comparison of mercury injection capillary pressure (MICP) and low‐temperature N2 adsorption pore‐size distribution showed that MICP has a higher pore‐size distribution (PSD) line in its overlapping pore diameter range, which may be elevated by the higher pressure of MICP. Therefore, in the overlapping range, low‐temperature N2 adsorption data were preferred in pore characterization. Negative correlations were observed between pore volumes and TOC content, indicating organic matter pores are not well‐developed in the studied samples. This may be related to their low grade of maturity and type I kerogens. There existed negative relationships between pore volumes and S1, which illustrated that liquid hydrocarbons occupied some pore space. Micropore volume had a better correlation with S1 than mesopore and macropore volumes, which suggests that liquid hydrocarbons preferentially occur in micropores. No obvious relationships between pore volumes and quartz or feldspar were observed, while pore volumes increased with the increasing clay mineral content. These relationships indicate that intraparticle pores in clay minerals represent the principal pore type.
Factors Determining the Natural Fresh‐Salt Groundwater Distribution in Deltas

Most river deltas are densely populated areas with intensive agriculture. The increased shortage of fresh surface water that results from rising demands are expected to lead to increased groundwater pumping, which leads to sea water intrusion. To correctly project the future of fresh groundwater resources in deltas, knowing the current fresh‐salt groundwater distribution is a prerequisite. However, uncertainties about these distributions and their drivers are large. To understand these uncertainties, we conducted a global sensitivity analysis of a complex three‐dimensional variable‐density groundwater model of a synthetic delta, simulating the effect of the last glacial low stand and the subsequent marine transgression. The analysis is unique in its wide range of geometries, hydrogeological parameterizations, and boundary conditions analyzed, making it representative for a large number of deltas worldwide. We find that the aquifer hydraulic conductivity is the most uncertain input and has a strong nonmonotonous effect on the total salt mass onshore. The calculated fresh‐salt groundwater distributions were classified into five classes and compared to real‐world case studies. We find that salinity inversions occur in deltaic systems with high representative system anisotropies as a remnant of a marine transgression. These salinity inversions were observed in half of the real‐world cases, indicating that their fresh‐salt groundwater distributions are not in a dynamic equilibrium. We conclude that it is very likely that past marine transgressions are still reflected in the current fresh‐salt groundwater distributions in deltas. This makes paleo‐groundwater modeling a prerequisite for effective simulation of present‐day groundwater salinity distributions in these systems.
Using Rock Eval Pyrolysis for Studying the Hydrocarbon Potential of the Pabdeh Formation in Ziluee Oilfield, South West of Iran

The author discusses the hydrocarbon potential of Pabdeh formation in Ziluee oilfield, in southwest Iran. The research was focused on characterization of this formation based on Rock-Eval (RE) pyrolysis, which is an effective instrument for analyzing probable source rock. Various diagrams were employed for interpreting the raw outputs of RE. The results revealed that kerogen type II and III are mainly distributed in understudied cuttings; therefore, Pabdeh can produce oil and gas in Ziluee oilfield, while its genetic potential is fair to good and maturation level is high enough. Based on RE data and lithological studies, Pabdeh was divided into three important zones, A, B, and C. Zone B is the most effective zone for producing oil, whereas zones A and C mainly produced gas in the proposed oilfield. Jones diagram showed that different intervals of this formation were not deposited in a singular environment. Some intervals belonged to a reducing lacustrine marine and some of them deposited in terrigenous oxidizing condition. Finally, the effect of mineral matrix and amounts of inert carbon in the samples was calculated. The small value of mineral matrix effect indicates that small amount of hydrocarbon was absorbed by minerals during pyrolysis. In addition, amount of inert carbon is negligible in studied samples of Pabdeh formation.
Continuous Similarity Learning with Shared Neural Semantic Representation for Joint Event Detection and Evolution

In the era of the rapid development of today's Internet, people often feel overwhelmed by vast official news streams or unofficial self-media tweets. To help people obtain the news topics they care about, there is a growing need for systems that can extract important events from this amount of data and construct the evolution procedure of events logically into a story. Most existing methods treat event detection and evolution as two independent subtasks under an integrated pipeline setting. However, the interdependence between these two subtasks is often ignored, which leads to a biased propagation. Besides, due to the limitations of news documents' semantic representation, the performance of event detection and evolution is still limited. To tackle these problems, we propose a Joint Event Detection and Evolution (JEDE) model, to detect events and discover the event evolution relationships from news streams in this paper. Specifically, the proposed JEDE model is built upon the Siamese network, which first introduces the bidirectional GRU attention network to learn the vector-based semantic representation for news documents shared across two subtask networks. Then, two continuous similarity metrics are learned using stacked neural networks to judge whether two news documents are related to the same event or two events are related to the same story. Furthermore, due to the limited available dataset with ground truths, we make efforts to construct a new dataset, named EDENS, which contains valid labels of events and stories. The experimental results on this newly created dataset demonstrate that, thanks to the shared representation and joint training, the proposed model consistently achieves significant improvements over the baseline methods.
Computing the electrostatic free-energy of complex molecules: The variational Coulomb field approximation

We introduce a novel approximate electrostatic method yielding the electrostatic fields around a molecule of complex shape embedded in a continuum dielectric solvent and the electrostatic solvation free-energies. This method extends the widely used Coulomb field approximation by supposing that the dielectric displacement can be written as the Coulomb field created by a set of fictitious “image” charges placed on the solute atomic sites. The electrostatic problem is solved by minimizing a polarization density functional with respect to the image charges. The method presents computational advantages which are reminiscent to those of the Coulomb field approximation; in particular, the solvation free-energy can be cast into a form which requires only the evaluation of space integrals limited to the interior of the solute. Its accuracy is demonstrated for simple solutes in water, ion pairs, the Tanford–Kirkwood globular protein model, and small polypeptides. It is shown also that our approach provides a system.
Molecular dynamics of arachidic acid monolayers

Geometry and partial charge distribution for arachidic acid molecules was calculated. Interaction of arachidic acid molecules with ethanol for developing model of gas sensor was investigated. Model of arachidic acid Langmuir-Blodgett film on water surface was developed and molecular dynamic simulation of such system was done.
Time-resolved optical spectroscopy of high-temperature plasmas

This invited talk describes spectroscopic studies of high-current plasma discharges within PF- and RPI-type facilities, used for basic and application-oriented research. Particular attention is paid to measurements of temporal changes of spectral lines from working gases and impurities. Time-resolved spectral measurements were carried out by means of a Mechelle(R)900 spectrometer, operating in the wavelength range from about 200 nm to 1100 nm, with exposition times varied from 100 ns up to 50 ms. That spectrometer was equipped with a cooled CCD camera coupled with a PC and GRAMS-32(R) software. Spectroscopic studies of the deuterium Balmer-lines and some impurity lines, as observed within the PF-360 experiment, are presented and discussed. Estimates of temporal changes in the electron concentration and temperature are given. Measurements of temporal changes in the emission of the deuterium- and impurity-lines emitted from a mega-joule PF-1000 facility are also described. Capabilities of optical techniques to study the interaction of PF discharges with different targets are discussed. Time-resolved spectroscopic studies of plasma discharges within the RPI-IBIS facility, used for material engineering, are also presented. Optical spectra, as recorded for different operational modes, are compared. The use of spectroscopic techniques to study the interaction of pulsed plasma-ion streams with different materials is considered. The presented results of research on dynamics of pulsed plasma streams (produced in different experimental facilities) as well as the described optical diagnostic techniques are important not only for basic physical studies but also for application-oriented research.
Separating Nonionic Surfactants and Zinc(II) in Water Recovery

The sorption of zinc(II) in the presence of nonionic surfactants (alkylmonoethers ALM-10, oxyethylated alcohols OS-20) in the hydrogen-containing form of Purolite C 106 carboxylic acrylcationic exchanger has been investigated to consider the possibility of the simultaneous control of both Zn(II) and surfactants in sewage effluents. Sorption isotherms were measured, both distribution and diffusion coefficients were calculated, and the progress of zinc(II) sorption in various forms was estimated. The sorption of zinc(II) cations, the molecules of surfactant, and the products of their interaction take place simultaneously. The mutual action of zinc(II) and the surfactant leads to an increase in the rate of their intraparticle diffusion and the degree of saturation of the cation exchanger. However, it also leads to a decrease in the equilibrium sorption of both zinc(II) and surfactant. The sorption of free molecules of surfactant is predominant. Zinc(II) take-up proceeds as follows: 1) free cations on the basis of complex (ionic + coordinate) bonding; 2) free cations on the basis exclusively of coordinate bonding; 3) cations bonding to the surfactant molecules.
A Quasi-Experimental Study on Training Child Welfare Workers on Youth Sexual Health

Purpose: This quasi-experimental pilot study evaluated the preliminary efficacy of training designed to increase child welfare workers’ (N = 156) knowledge, attitudes, and behaviors related to communicating with youth involved in the child welfare system about sexual and reproductive health (SRH). Method: Preintervention and 3-month follow-up survey data were collected from intervention participants (n = 69) who registered for a sexual health training and comparison participants (n = 87) who registered for other child welfare trainings. Results: Participants in the SRH training showed more positive behavioral beliefs, self-efficacy, and knowledge of SRH compared to date- and region-matched comparison participants at the 3-month follow-up; there was no difference between the groups on intentions or past month communication with clients regarding SRH. Conclusion: Findings suggest that although SRH training may be effective in changing child welfare workers’ attitudes about SRH, additional efforts may be needed to alter intentions and behaviors.
Coincidence and conditions: An in-depth case study of a successful age group within a grassroots football club

Abstract This case study involved an in-depth exploration of a successful age group within a grassroots football club in Denmark. The research was conducted through observations, informal discussions, semi-structured interviews with parents and coaches, and focus groups with select athletes. Using thematic and dense case study analysis, six themes were generated that varied from being Fortunate Coincidences to Controlled Conditions. The coincidental themes involved the stability of team membership and close physical proximity of members, whereas the conditions included club support? Material help only, coaches as environmental engineers, good players come from good homes, and the power of quality group dynamics and values. Throughout the research process, the research team paid close attention to coincidental features that could have influenced the successful nature of this age group. In considering those coincidental features, it was also important to explore practices undertaken and the roles of the social agents within the age group. This age group was found to demonstrate an inclusive attitude encompassing team unity, respect, and a flat hierarchy. In addition, the coaches promoted a philosophy as early value setters and a development first attitude, which was crucial to the environment described herein. To conclude, although coincidences were acknowledged to be a primary factor in the development and retainment of these youth athletes, this case leveraged the opportunities afforded to them to provide a rich environment for those involved. Lay summary This study explored a successful age group within a grassroots football club. The age group consisted of both coincidental features and conditions. The age group dynamics were characterized by their respect and team unity across skill level. The case illustrates an emphasis on mass participation and talent development. Implications for practice Clubs and coaches ought to be aware of both the coincidental features presented to them within their sport program when attempting to facilitate fertile conditions for those involved.