Miracle-dz/UniFAR-FTUs huggingface dataset:
Ferrocenylethynyltin Compounds – Characterization and Reactivity towards Triethylborane

Ferrocenylethynyl(trimethyl)tin (1), bis(ferrocenylethynyl)dimethyltin (2), tetrakis(ferrocenylethynyl)tin (3), and chloro(ferrocenylethynyl)dimethyltin (4) have been prepared and characterized in solution by 1H, 13C, and 119Sn NMR spectroscopy. Solid-state MAS 13C and 119Sn NMR spectra were measured for 2 and 3, and the molecular structure of one of the modifications of 2 was determined by X-ray analysis. The reactivity of 1–4 towards triethylborane has been explored. 1,1-Organoboration takes place in all cases, and the reactions are stereoselective for 1 and 4 to give the alkenes 5 and 6, respectively, in which the stannyl and the boryl groups are in cis-positions at the C=C bond. In the case of 2, the final products are the 1-stannacyclopenta-2,4-diene 7a and the 1-stanna-4-boracyclohexa-2,5-diene 8a, whereas the reaction of 2 with triisopropylborane leads selectively to the six-membered ring 8b. Zwitterionic intermediates 9a,b, in which the tin atom is coordinated side-on to the C≡C bond of an alkynylborate, have been detected by NMR spectroscopy. Compound 3 reacts with triethylborane to give a mixture of three spirotin compounds 10–12 as the final products, where the tin atom connects five- and six-membered rings. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)
Jacob’s ladder of density functional approximations for the exchange-correlation energy

The ground-state energy and density of a many-electron system are often calculated by Kohn-Sham density functional theory. We describe a ladder of approximations for the exchange-correlation energy as a functional of the electron density. At the lowest rung of this ladder, the contribution to the energy from a volume element of 3-dimensional space is determined by the local density there. Higher rungs or levels incorporate increasingly complex ingredients constructed from the density or the Kohn-Sham orbitals in or around this volume element. We identify which additional exact conditions can be satisfied at each level, and discuss the extent to which the functionals at each level may be constructed without empirical input. We also discuss the research that remains to be done at the exact-exchange level, and present our “dreams of a final theory. ” “Jacob left Beer-sheba and went toward Haran. He came to a certain place and stayed there for the night, because the sun had set. Taking one of the stones of the.
BEHAVIOR OF SUPER‐INTENSIVE SPANISH AND GREEK OLIVE CULTIVARS GROWN IN NORTHERN TUNISIA

This work was carried out on the characterization of virgin olive oils from Spanish cultivars: “Arbequina,”“Arbequina I-18” and “Arbosana” and Greek one “Koroneiki” in northern Tunisia under high-density planting system. The quality and typicality of the oils were to be ascribed not only to the olive variety but in large part also to zone of plantation so that, the aim of this work was to study the behavior of these varieties and mainly changes in their oil composition under Tunisian pedo-climatic conditions. Analyses of major components (fatty acids and triacylglycerols) and minor ones (pigments and phenolic compounds) were carried out. Oxidative stability, free acidity, peroxide value, ultraviolet characteristics, accumulation and changes in fatty acid levels during fruit ripening were also analysed. Results showed significant differences between oils from the studied cultivars and the majority of the studied analytical parameters were greatly influenced by the cultivar-environment interaction. PRACTICAL APPLICATIONS The use of different cultivars, Spanish or from other countries could be interesting, based on their agronomical as well as their oil composition and sensorial profile. However, before using new cultivars or cultivars from other environments, they must be properly tested. Therefore, we have found that it's judicious to study the behavior of these varieties and mainly changes in their oil composition under Tunisian pedo-climatic conditions.
Discrepancies in autobiographical memories : informing the asylum seeking process

Memory is known to be affected by trauma. High levels of emotion can have the effect of fixing highly vivid recollections of key moments of the traumatic experience (e.g. van der Kolk, 1996a}. Similarly, ‘flashbulb memories’ may be retained of major news events (Larsen, 1992). High emotion has also been shown to cause a preferential recall of central, key events of a narrative, with an associated difficulty in recalling peripheral details of the same narrative (Christianson, 1992). However, laboratory testing shows a robust effect of inconsistency over time: most people remember different details if tested more than once (Roediger, McDermott, & Goff, 1997). Very few studies have investigated the processes involved in the inconsistency of recall in applied settings. The effects of traumatic experience on memory processing is critical to many of the refugees who claim asylum in this country (Turner 1996). By definition, refugees have undergone life-threatening experiences many in situations of war or torture, and a number of surveys have shown high levels of anxiety disorders in this population (eg. Silove, Sinnerbrink, Field, Manicavasagar, & Steel, 1997). The process of seeking asylum in this country is dependent on the individual giving an accurate and consistent account of her experiences. If such an individual is interviewed more than once, when submitting an appeal, for example, she may be rejected if there are discrepancies between the two accounts. The discrepancies are seen as detrimental to the credibility of the claimant. The current study aims to replicate a part of the asylum process and investigate relationships between trauma and the consistency of recall. Participants were interviewed twice on each occasion they were asked to recall a traumatic event and a happy event, and a standard set of details were elicited for each one. They were asked to rate each detail as central to their experience, or peripheral. This was repeated at the second interview, with the exception of the ratings. Participants also completed measures of Post-Traumatic Stress Disorder (Foa, Cashman, Jay cox, & Perry, 1997), Depression (BDI
Interfaces of strained layer (GenSim)p superlattices studied by second-harmonic generation

Second-harmonic (SH) generation has been applied to study the interfaces of short-period (GenSim)p strained layer superlattices. From the SH signal and its symmetry, we have concluded that (i) over an area of optical wavelength size, the superlattices were grown with nonuniform layer thickness in each period; (ii) along the growth direction, the atomic structure of Si-on-Ge and Ge-on-Si interfaces are not symmetric; and (iii) a structural change of the interfaces, possibly from the increase of misfit dislocation or other defect density, occurs when the thickness of the strained Ge layer in each period exceeds about six layers. The SH spectroscopic results showed defects contributed dominantly for (Ge7Si8)4, but substantial contribution from Si–Ge bonds for (Ge4Si4)3 and (Ge5Si5)3 still exists.
Gaia: rancang bangun aplikasi speech recognition pada kamus geografi berbasis android

Gaia merupakan sebuah rancang bangun aplikasi speech recognition kamus geografi yang dibangun pada sistem operasi Android. Aplikasi ini dirancang menggunakan sebuah smartphone sebagai perangkat keras untuk menerima input berupa kata yang diucapkan oleh user. Metode yang digunakan adalah Hidden Markov Model (HMM) yang terdapat pada library Pocketsphinx. Fonem yang digunakan adalah aturan fonem Indonesia. Kelebihan dari aplikasi ini adalah dapat digunakan tanpa akses internet. Pada pengujian aplikasi dilakukan pendeteksian kata dengan empat kondisi untuk mengetahui tingkat akurasi. Empat kondisi tersebut adalah jarak dekat hening (ideal), jarak dekat bising, jarak jauh hening, dan jarak jauh bising. Dari pengujian dan penelitian yang dilakukan dapat diambil kesimpulan bahwa aplikasi Gaia dapat dibangun sebagai aplikasi speech recognition pada kamus geografi berbasis Android dengan hasil pada kondisi dekat hening (ideal) rata-rata tingkat akurasi pengenalan kata mencapai 52,87%, pada kondisi dekat bising mencapai rata-rata 14,5%, pada kondisi jauh hening mencapai rata-rata 23,2%, dan pada kondisi jauh bising mencapai rata-rata 2,8%.
A Model for Predicting Spatially and Time Resolved Convective Heat Transfer in Bowl-in-Piston Combustion Chambers

A new model for convective in-cylinder heat transfer has been developed which calculates heat transfer coefficients based on a description of the in-cylinder flow field. The combustion chamber volume is divided into three regions in which differential equations for angular momentum, turbulent kinetic energy and turbulent dissipation are solved. The resultant heat transfer coefficients are strongly spatially non-uniform, unlike those calculated from standard correlations, which assume spatial uniformity. When spatially averaged, the heat transfer coefficient is much more peaked near TDC of the compression stroke as compared to that predicted by standard correlations. This is due to the model's dependence on gas velocity and turbulence, both of which are amplified near TDC. The new model allows a more accurate calculation of the spatial distribution of the heat fluxes. This capability is essential for calculation of heat transfer and of component thermal loading and temperatures.
Escape processes far from thermal equilibrium : path integrals and force spectroscopy

Thermally activated escape over a potential barrier is ubiquitous in physical, biological, chemical, and technical processes and its understanding of paramount importance. For example, single-molecule force spectroscopy experiments, and a number of other physical systems are governed by thermally activated transitions out of a metastable state under the action of a steadily increasing external force. This allows to observe the chemical dissociation of two biomolecules at the single-molecule level. In the first part of this work, we address the problem of theoretically modeling and interpreting these experiments. In the second part of this thesis, the technique of path integration is employed to develop an approximation to the instantaneous escape rate that applies to arbitrarily modulated potentials and temperatures. As such systems are far from thermal equilibrium, the physics is not restricted by the second law of thermodynamics and interesting effects can occur. Using our new approximation, several of these effects are discussed and demonstrated.
Epidemiology of noninvasive ventilation in pediatric cardiac intensive care units

目的 了解无创通气(noninvasive ventilation，NIV)在儿童CICU内应用的流行病学情况，并评估医院间应用差异。 设计 对前瞻性收集的临床注册数据进行回顾性队列研究。 场所 儿童心脏重症监护联合会(Pediatric Cardiac Critical Care Consortium，PC4)临床注册处。 对象 PC4医院CICUs住院患儿 干预措施 无 测量方法和主要结果 本研究分析了2013年10月至2015年12月间所有需要任意形式呼吸支持的CICU入院患儿。 NIV包括高流量鼻导管吸氧(high flow nasal cannula，HFNC)及气道正压(positive airway pressure，PAP)呼吸支持。 比较NIV患儿及其他患儿的基本特点以及相关术前特点。 对行重大心血管手术的新生儿及婴幼儿进行亚组分析。 为了解呼吸支持时间，本研究建立一项病例混合校正模型并计算校正机械通气(mechanical ventilation，MV)时间，NIV及总呼吸支持(MV＋NIV)平均时间，并比较医院间校正呼吸支持时间。 研究共纳入15家医院8 940例次入院；3 950例次(44%)接受NIV，72%为新生儿及婴幼儿。 内科入院较外科更易使用NIV。 手术治疗新生儿及婴幼儿中，2 032例次(55%)术后NIV。 新生儿、心外疾病、单心室、手术复杂度、术前呼吸支持、MV时间及术后疾病严重性与NIV治疗有关(P均<0.001)。 各医院间，NIV使用率在32%～65%之间，校正平均NIV时间为1～4 d(实测3 d)。 校正总呼吸支持时间与MV时间相关性强于NIV(Pearson′s检验，r＝0.93 vs. 0.71)。 结论 CICUs常用NIV，尤其用于内科住院患儿，婴幼儿及高难度手术患儿。 各医院间NIV使用差异较大，不过总呼吸支持时间的主要影响因素为MV时间。
Charge induced enhancement of adsorption for hydrogen storage materials

The rising concerns about environmental pollution and global warming have facilitated research interest in hydrogen energy as an alternative energy source. To apply hydrogen for transportations, several issues have to be solved, within which hydrogen storage is the most critical problem. Lots of materials and devices have been developed; however, none is able to meet the DOE storage target. The primary issue for hydrogen physisorption is a weak interaction between hydrogen and the surface of solid materials, resulting negligible adsorption at room temperature. To solve this issue, there is a need to increase the interaction between the hydrogen molecules and adsorbent surface. In this study, intrinsic electric dipole is investigated to enhance the adsorption energy. The results from the computer simulation of single ionic compounds with hydrogen molecules to form hydrogen clusters showed that electrical charge of substances plays an important role in generation of attractive interaction with hydrogen molecules. In order to further examine the effects of static interaction on hydrogen adsorption, activated carbon with a large surface area was impregnated with various ionic salts including LiCl, NaCl, KCl, KBr, and NiCl2 and their performance for hydrogen storage was evaluated by using a volumetric method. Corresponding computer simulations have been carried out by using DFT (Density Functional Theory) method combined with point charge arrays. Both vi experimental and computational results prove that the adsorption capacity of hydrogen and its interaction with the solid materials increased with electrical dipole moment. Besides the intrinsic dipole, an externally applied electric field could be another means to enhance hydrogen adsorption. Hydrogen adsorption under an applied electric field was examined by using porous nickel foil as electrodes. Electrical signals showed that adsorption capacity increased with the increasing of gas pressure and external electric voltage. Direct measurement of the amount of hydrogen adsorption was also carried out with porous nickel oxides and magnesium oxides using the piezoelectric material PMNPT as the charge supplier due to the pressure. The adsorption enhancement from the PMN-PT generated charges is obvious at hydrogen pressure between 0 and 60 bars, where the hydrogen uptake is increased at about 35% for nickel oxide and 25% for magnesium oxide. Computer simulation reveals that under the external electric field, the electron cloud of hydrogen molecules is pulled over to the adsorbent site and can overlap with the adsorbent electrons, which in turn enhances the adsorption energy Experiments were also carried out to examine the effects of hydrogen spillover with charge induced enhancement. The results show that the overall storage capacity in nickel oxide increased remarkably by a factor of 4.
Removal of Copper From Synthetic Wastewaters by the Hybrid Coagulation–Microfiltration Process

The aim of this paper is to investigate the efficiency of a hybrid coagulation–microfiltration process for the removal of copper from a synthetic wastewater in comparison with the application of microfiltration alone. The wastewater samples contained various concentrations of humic acids, kaolin (clay), and Cu2+ ions in tap water. The effect of the concentrations of the constituents on the performance of microfiltration is examined. The efficiency of microfiltration was evaluated by measuring several parameters, including residual Cu2+ concentration, residual turbidity, residual humic acids concentration, pH, conductivity, and alkalinity. A conventional inorganic salt (Fe2(SO4)3) and a novel composite inorganic-organic coagulant (PFS-PAA) were applied as coagulation agents to further enhance the microfiltration efficiency. The results show that membrane microfiltration is very efficient in treating such wastewaters, while the hybrid process exhibits even better performance, when compared to microfiltration.
Selectivity of Microwave Energy Consumption in the Reduction of Fe3O4 with Carbon Black in Mixed Powder

In the present work, mixtures of magnetite and carbon black powers were irradiated by a constant microwave power supply of 2.8 kW at 2.45 GHz. The temperature was measured as a function of the irradiation time from 220°C. The progress of the reduction was examined by XRD analyses of reaction products at various temperatures in the range 400–1200°C. Under the present experimental conditions magnetite selectively absorbs microwave energy below approximately 650°C; meanwhile carbon black absorbs it in the whole temperature range. The reduction of magnetite to wustite was observed to occur from at least a measured temperature of 400°C but did not occur homogenously inside the mixture. At 800°C, the reduction of wustite to iron started and occurred almost homogeneously inside the reacting mixture mass.A general conclusion of this work is that microwaves are absorbed and used in their path within the irradiated mass by the material of highest absorbing microwave power.
Supercritical ammonia pretreatment of lignocellulosic materials

A pretreatment technique using ammonia in a supercritical or near-critical fluid state was shown to substantially enhance the susceptibility of polysaccharides in lignocellulosics to subsequent hydrolysis by Trichoderma reesei cellulase. Near-theoretical conversion of cellulose and 70-80% conversion of hemicellulose to sugars from supercritical ammonia pretreated hardwoods or agricultural byproducts were obtained with a small dosage of cellulase. This technique was less effective toward softwoods. The pretreatment results are discussed in light of the properties of supercritical fluids.
Light scattering by aqueous protein solutions that exhibit liquid-liquid phase separation

We report our use of static and dynamic light scattering techniques to study aqueous solutions of the bovine eye-lens specific protein, gamma-11 crystalline These solutions exhibit liquid-liquid phase separation and have a corresponding critical point. We determined the osmotic incompressibility of these solutions along four isotherms and along three off-critical isochores. We found that the osmotic incornpressiblity decreases significantly with increasing protein concentration and decreasing temperature. We used these measurements to obtain the spinodal temperature at three different protein concentrations. We compared these experimental results with the mean-field theory of Thurston, Blankschtein and Benedek. The theoretical predictions and experimental data for spinodal temperature are in good agreement. In addition, the theory predicts many of the important features of the behavior of the osmotic incompressibility. However, there were systematic quantitative differences between theory and experiment. We determined the collective diffusion coefficient, D, along four isotherms and found that D decreases significantly with increasing protein concentration and decreasing temperature. We compared D with the accepted theory for spherical colloidal particles valid up to moderate concentrations, using a Baxter adhesive hard sphere pair interaction potential. We found unequivocal disagreement between theory and experiment and concluded that the accepted theory is not valid for colloidal particles as small as garnma-11 crystalline Finally, we used both static and dynamic light scattering to study the solutions along the critical isochore. We determined the osmotic compressibility and static correlation length and, thus, confirmed the results of Schurtenberger et al. (Phys, Rev. Lett., 63:2064, 1987;71:3395, 1993). We used dynamic light scattering to characterize the decay of concentration fluctuations along the critical isochore We found that the solutions undergo dramatic critical slowing-down. We compared the data with the accepted theory for critical dynamics in binary liquid mixtures. The average decay rate was consistent with the predictions of the theory provided that we allowed a very large background contribution to the decay rate and a background
Hydrogen Bonding and Proton Transfers of the Amide Group

Ab initio methods are used to probe the proton-bound complex involung a water molecule and an amide, modeled by formamide or acetamide. A polarized basis set was applied in conjunction with MP2 treatment of electron correlation. This approach affords a good reproduction of experimental proton affinities of the species involved. The O atom of the amide is the preferred site of protonation or complexation with the water, with acetamide binding most strongly to the water. The proton-transfer potential of cach complex contains a single minimum corresponding to H 2 NHCOH + . OH 2 , due to the more basic character of the amide oxygen
Prostaglandin E1 Effects on Adenosine 3′:5′-Cyclic Monophosphate Concentration and Phosphodiesterase Activity in Fibroblasts

Abstract Incubation of L-929 and L-2071 fibroblasts with prostaglandin E1 (PGE1) caused a rapid increase in the cyclic AMP content of these cells. A maximal effect was produced with 0.2 μg PGE1 per ml. At a concentration of 4 μg/ml, PGE2 was almost equally effective, but PGF2α and PGA2 were much less so. 2.6 μM epinephrine, 0.4 mM serotonin, and 0.2% ethanol were without effect. In L-929 cells, cyclic AMP concentrations remained elevated for 2-5 hr, and then declined, although even after a 24-hr incubation the medium contained PGE1 in a concentration sufficient to increase maximally the cyclic AMP content of cells not previously exposed to this compound. A second addition of PGE1 after 5 or 24 hr did not produce another increase in the concentration of cyclic AMP. After incubation with PGE1 for 24 hr, cyclic AMP phosphodiesterase activity, assayed with 0.56 μM substrate, was increased 30-100%; the activity rose further between 24 and 48 hr. It is suggested that the increase in phosphodiesterase activity that appears to be a consequence of prolonged elevation of cyclic AMP concentration may account at least in part for the apparent “refractoriness” to PGE1 that develops after incubation for several hours with this compound.
Aqueous CO2 reduction on morphology controlled CuxO nanocatalysts at low overpotential

Various CuxO catalysts with different special microstructures were synthesized using a simple one-step hydrothermal method by controlling the reaction time and temperature conditions. Scanning electron microscopy (SEM) and high-resolution transmission electron microscopy (HR-TEM) were used to observe the morphologies of the received catalysts. The 3-dimensional (3D) hierarchical nanospheres (500 nm) comprised of secondary structured nanorods (50 nm) are formed at 180 °C for 2 hours. However, when increasing the hydrothermal reaction temperature to 220 °C, solid microspheres with a large size of 2.5 μm begin to appear instead of flabby hierarchical nanospheres. To further investigate the effect of morphologies on the activity and production selectivity of CuxO catalysts, cyclic voltammetry (CV) was used to evaluate the onset potential and current density of catalyzed CO2 reduction combining linear sweep voltammetry (LSV) in 0.5 M KHCO3 solution. The effect of catalyst loading was also tested by applying the gas diffusion layer (GDL) to make up a working electrode for CO2 electroreduction. The results indicate that the synthesized temperature of 180 °C for 2 h is the optimal condition for CuxO nanospheres and the optimal loading is about 3 mg cm−2, under which the onset potential for CO2 electroreduction reaches −0.55 V vs. SHE. By ion chromatography measurement, the faradaic efficiency and production rate of produced formate was found to be 59%, which is much higher than most reported Cu-based catalysts at the same electrolysis conditions, indicating the high selectivity of the CuxO nanospheres due to their controlled special surface morphology.