Miracle-dz/UniFAR-FTUs huggingface dataset:
Mapping out the synthetic landscape for re-crystallization, co-crystallization and salt formation

In order to examine the balance between co-crystallization and proton transfer in a set of acid–base reactions, molecular electrostatic potential (MEP) surface calculations for substituted pyridines were correlated with their ability to communicate with a series of carboxylic acids via intermolecular interactions in the solid state. The calculated (AM1) charges on the hydrogen-bond acceptor in these N-heterocyclic compounds provide overall excellent guidelines for predicting when a salt or a co-crystal will form. The charges can also be related to the supramolecular yield of the reactions between seven derivatives of 2-aminopyridine and fifteen aromatic/aliphatic carboxylic acids. The outcome of all reactions was screened using IR spectroscopy, and twelve crystal structures were used to verify the spectroscopic assignments and to examine the exact nature of the primary intermolecular interactions.
Crystal structure of (Z)-4-benzyl-N'-(4-chloro-2-oxoindolin-3-ylidene)-piperazine-1-carbothiohydrazide, C20H20ClN5OS

Abstract C20H20ClN5OS, triclinic, P1̅ (no. 2), a = 8.668(1) Å, b = 8.733(1) Å, c = 13.554(2) Å, α = 94.673(9)°, β = 94.73(1)°, γ = 101.841(9)°, V = 995.6 Å3, Z = 2, Rgt(F) = 0.0410, wRref(F2) = 0.1118, T = 296 K.
The decomposition of an anisotropic elastic tensor

The classical theory of invariants asserts that there exists a finite integrity basis whose elements are polynomials of strain components and are invariant under the group of transformation defining each symmetry class of crystal. By constructing a strain energy function made up of the elements of an integrity basis for a certain symmetry class, we derive a tensor basis which spans the space of elastic constants for crystals of this symmetry class. Introducing systematically new elements of the integrity basis into the construction of the strain energy function, we construct five hierarchies of orthonormal tensor bases which span the space of the second-order elastic constants of all crystal systems. Any elastic tensor of rank four possessing certain crystallographic symmetry may be decomposed into a sum of tensors of increasing symmetry. From this representation of an anisotropic elastic tensor, the tensor of any given symmetry, not only the isotropic one, nearest the given tensor can be read off immediately. Bases which span the space of elastic constants of orders higher than the second may be computed in a similar manner. Such computations can be carried out by a computer. A FORMAC program of 7090/94 IBSYS has been written to obtain the elastic constants of the second and the third order for each class of a crystal.
Lithography-free fabrication of sub-100 nm structures by self-aligned plasma etching of silicon dioxide layers and silicon

A general scheme for the fabrication of silicon and silicon dioxide structures with lateral dimensions of less than 100 nm is introduced that avoids high-resolution lithography processes. For the self-aligned formation of extreme small openings in silicon dioxide layers at sharpened surface structures the angle dependent etch rate distribution of silicon dioxide against plasma etching with a fluorocarbon gas (CHF3) was exploited. Subsequent anisotropic plasma etching of the silicon substrate material through the perforated silicon dioxide masking layer results in high aspect ratio trenches of approximately the same lateral dimensions. The latter can be reduced and precisely adjusted between 0 and 200 nm by thermal oxidation of the silicon structures owing to the volume expansion of silicon during oxidation.
Mercury Emissions and Removal by Ash in Coal-Fired Oxy-fuel Combustion

This paper presents results of experiments performed at a 20 kW once-through combustion rig of the Institute of Combustion and Power Plant Technology (IFK) of the University of Stuttgart. A methodology to investigate oxy-fuel process configurations was used in which impurities were injected to the oxidant gas of the once-through reactor to simulate different extents of oxy-fuel recycle gas treatment. Three Australian coals, which had previously been tested in the Aioi furnace of IHI in Japan, were used in the experiments. A comprehensive set of total (Hgtot), elemental (Hg0), and oxidized (Hg2+) mercury concentrations was measured for various air and oxy-fuel combustion conditions. These data enable an evaluation of process parameters that influence the Hg emissions of an oxy-fuel combustion process. A theoretical mass balance between Hg fed to the process (fuel and Hg0 injection) and Hg measured before the filter matched well, indicating that no mercury was captured by fly ash at high temperatures. The c.
Prediction of gaseous emissions from industrial stacks using an artificial intelligence method

A novel technique based on artificial intelligence methods able to predict pollutant emission concentrations from industrial stacks is presented. This procedure combines regression and classification problems into a unified technique, named minimax decision procedure. The core of this procedure is based on the minimax probability machine regression model. Using experimental databases, the trend of pollutant emissions and the level of pollution for one industrial thermal power station stack were presented. Based on this unified technique, numerical experiments provided the estimates of concentrations of CO, NOx, NO, and SO2 confirming the predictive power of this procedure.
Treatment of Inactive ovaries in dairy cows

The study was conducted on 96 HolsteinFriesian cows presented in al-fayha station– Babylon, Iraq suffering from in active ovaries. The age of animals ranged from 4-8 years. The study was designed to show the effect of different methods for treatment of inactive ovaries in dairy cows. The animals were divided into four equal groups (no.=24). The first Group were treated with 3000 I.u. eCG i.m. The second Group were treated with 0.5 mg GnRH i.m. The third Group were administered showed manual massage to ovaries and uterus once weekly per rectum for three times. The fourth group were artificially inseminated post treatment after signs of oestrus appeared on the animals. Responses to different treatment was 83.3%, 50%, 58.3% and 8.3% respectively. It was concluded from this study that treated with eCG and massage of ovaries was effective methods for treatment of inactive ovaries in dairy cows. يف ضیابملا لومخ ةلاح جلاع راقبأ بیلحلا روصنم میحر رامع * هط دیؤم دمحم ، * دمحأ كیفد دلاخ ، ** دیجم جرف راتسلا دبع * ** * ةیلك ة ع ا رز ل ا / رابنلأا ةعماج ** تارفلا يلاعأ ضوح ةیمنت زكرم / رابنلأا ةعماج *** يرطیبلا بطلا ةیلك / رابنلأا ةعماج
Microviscosity of the hydrocarbon region of the bovine retinal rod outer segment disk membrane determined by fluorescent probe measurements.

: The microviscosity of the hydrocarbon region of the bovine retinal rod outer segment disk membrane was determined by measuring the anisotropy of fluorescence from the probe 1,6-diphenyl-1,3,5-hexatriene. The microviscosity ranged from 1.4 P at 40 degreeC to 15 P at O degree C, and no phase transition was observed in this temperature range. Bleaching of rhodopsin in the disk membrane produced no change in the microviscosity within the limits of error of our measurement (not equal to 5%). The presence of retinal in the disk membrane caused string quenching of the probe fluorescence. Removal of retinal from bleached disks produced a threefold increase in total fluorescence intensity and only a 10% drop in fluorescnece anisotropy, suggesting that large lateral gradients in microviscosity do not exist in the disk membrane. Bilayers prepared from extracted disk lipids had a microviscosity which was about one-fourth that of the intact disk membrane, demonstrating that rhodopsin hinders the mobility of the hydrocarbon chains of the disk phospholipids or egg phosphatidylcholine had identical microviscosities despite the much higher degree of unsaturation of the disk phospholipids.
A Mechanisms and Kinetics Study of Polymeric Thin-Film Deposition in Glow Discharge

Abstract Polymeric thin-film deposition in a capacitively coupled rf glow discharge of styrene has been investigated. A kinetic scheme for the polymerization was proposed in which initiation of monomers by electron impact was followed by propagation and termination as in conventional polymerization, the initiation rate constant being a function of electron temperature alone. Four mechanism models were examined, depending on where each reaction step takes place: in the gas phase or on the substrate. Free-radical polymerization was assumed. Experiments were carried out at pressures ranging from 0.25 to 1.05 Torr and at voltages and currents that yielded cold and stable discharges. Substrate temperature was controlled. Deposition rate was determined by weighing. A regression program was used in addition to experimental tests in which substrate temperature was varied. The best approximation to the plasma polymer deposition process was found to be the following model: monomers are activated in the gas phase by.
Solute Probe Diffusion in Aqueous Solutions of Poly(vinyl alcohol) As Studied by Pulsed-Gradient Spin-Echo NMR Spectroscopy

A pulsed-gradient spin-echo NMR technique was used to measure the self-diffusion coefficients (D) of water and several different solute probe molecules in ternary poly(vinyl alcohol) (PVA)−water−solute systems, as a function of PVA concentration (up to 0.35 g/mL). The self-diffusion coefficient of water decreased with increasing PVA concentration, in a manner consistent with the Mackie−Meares obstruction effect model, and was independent of the polymer molecular weight, degree of hydrolysis, or the presence of the solute probes. The self-diffusion coefficients of the solute probes (methanol, tert-butanol, formamide, acetic acid, trimethylamine, tetramethylammonium cation, and poly(ethylene glycol) of molecular weight 400 and 4000) decreased with increasing PVA concentration and increasing probe size. The free volume theory could be used to describe the self-diffusion of solute probes only. The dependence of all the probe self-diffusion coefficients on polymer concentration could also be described using a .
The Role of Self-Efficacy, Value Congruence, and Work Well-Being on Employee Commitment: An Empirical Study on the Millennial Generation in Indonesia

Employee commitment plays an essential role in determining performance at work. Besides that, the joining of the Millennial generation with their different characteristics and values in the workforce has brought new challenges to strategic human resource management. Therefore, it becomes urgent and important to understand as well as increase employee commitment, especially for the Millennial employees. Nevertheless, studies related to the influence of value congruence, self-efficacy, and work well-being on commitment at work are still challenging to find in Indonesia. This research aims to examine the role of value congruence, self-efficacy, and work well-being on employee organizational commitment, especially on the Millennial generation in Indonesia. Data were collected through a survey of 256 Millennial employees in Jakarta, Indonesia. We found that value congruence and self-efficacy were positively related to employee work well-being and organizational commitment, while employee work well-being mediates the association between value congruence and self-efficacy toward employee organizational commitment. Furthermore, the managerial implications and issues for future research were discussed.
pH-Dependent Aggregation Behavior and Emulsion Stability of Comb-Like Surfactant Containing PEO Grafts

The aggregation behavior of the comb-like surfactant, poly(styrene-co-maleic anhydride)-g-(poly(ethylene glycol) monomethyl ether) (SMA-M), prepared via the one-pot method, at surface and in solution, was investigated by equilibrium surface tension, rheological technology, and transmission electron microscopy (TEM). The emulsion prepared from n-decane/water/C13E7 was used as a model system to determine the influence of SMA-M on the stability of the emulsion. The equilibrium surface tensions of SMA-M solution with various pH were measured. The adsorption data, that is, the saturation surface excess concentration (Γmax) and the minimum area (A min) were evaluated using the average monomeric molecular weight (M nA ). The results showed that Γmax decreased with the increase of pH, but the A min enlarged with the increase of pH. The results of the steady-state shear experiment indicated that the aggregate structure of the as-prepared comb-like surfactant SMA-M in aqueous solution evolved from interlinked micelle-like aggregates to isolated inflated micelle-like aggregates, then to rod-like aggregates with the increasing pH, which were confirmed by the TEM images. The investigation of the stabilization of n-decane/water/C13E7/SMA-M emulsion system indicated that SMA-M obviously slows down the phase separation, and the most effectively stabilized sample was obtained at pH 5.0. Supplemental materials are available for this article. Go to the publisher's online edition of the Journal of Dispersion Science and Technology to view the free supplemental file.
Synthesis and characterization of Eu:Y2O3 nanoparticles

The red-emitting nanophosphor Eu:Y2O3 was synthesized using the the microemulsions method. The microemulsion system was composed of petroleum ether (60-80? C), nonionic surfactants NP5/NP9, aqueous yttrium nitrate/europium nitrate and ammonium hydroxide solution. The nanoparticles were studied by thermal analysis, x-ray diffraction, transmission electronic microscopy, scanning electron microscopy and photoluminescence. The size of the nanoparticles was in the range 10-100? nm, and showed a narrow size distribution, high crystallinity and special luminescent properties. Compared with the phosphors prepared by the conventional method, the quenching concentration of Eu was raised remarkably. For this type of nanophosphor, quenching starts at a Eu concentration of 10% (mol%), while a value of 6-8% was obtained for the conventional one (Tao? Y 1996 Mater. Lett. 28 137-40). Based on this study, we have successfully prepared some promising nanophosphors.
Aerobic Oxidation of Benzylic Halides to Carbonyl Compounds with Molecular Oxygen Catalyzed by TEMPO/KNO2 in Aqueous Media

Benzylic halides were successfully oxidized to the corresponding aldehydes and ketones in good to excellent yields in aqueous media with molecular oxygen as oxidant in the presence of catalytic amounts of TEMPO (2,2,6,6-tetramethylpiperidyl-1-oxy) and potassium nitrite (KNO2).
Determination of testosterone in an individual shell of Thais clavigera by ELISA.

ELISA法を用いて海産巻貝であるイボニシの生殖巣中のテストステロンを個体別に定量するための測定条件を確立した. 抗テストステロン抗体キットの選択及び試料の前処理法を詳細に検討することにより, ELISA法で問題となる測定値のばらつきを克服することができ, 測定値はGC/MSの値と良い一致を示した. GC/MSではできなかった個体別の定量が初めて可能になった. この方法を用いて, 有機スズ汚染及び非汚染域で採集したイボニシ (メス) を分析した結果, インポセックス罹患個体のテストステロンが高い傾向を示すことが確認された.
Identification and functional characterization of modulators of pro-apoptotic proteins Caspase 3 and Bax

Oxidative-stress-induced neuronal apoptosis has been implicated in the development of neurodegenerative diseases such as ischemic stroke. Pro-apoptotic proteins including Caspase 3 and Bax are critical components of the apoptotic pathway. In this study we aimed to identify specific inhibitors of Caspase 3 and Bax. We isolated two single domain antibodies (sdAbs) against Caspase 3; one (VhhCasp31) capable of blocking Caspase 3 function in vitro and in vivo, and the other (VhhCasp32) acting oppositely. The genes and antibodies coded by them can be used as a platform for therapeutic development for neuroprotective or anti-cancer agents . We also screened a pharmacaphore library of small molecular weight compounds capable of binding to Bax and blocking function in the same manner as a specific anti-Bax sdAb inhibitor previously found by our group. We found "compound 22," which was capable of competitive binding to Bax and blocked Bax function in vitro and in vivo.
CONTAGEM TOTAL E DIFERENCIAL DOS LEUCÓCITOS PRESENTES NO LEITE DE CABRAS SADIAS UTILIZANDO-SE A COLORAÇÃO DE VERDE DE METIL E PIRONINA E A CITOCENTRIFUGAÇÃO

TOTAL AND DIFFERENTIAL LEUKOCYTE COUNTS IN THE MILK OF HEALTHY GOATS, USING METHYL GREEN-PYRONIN STAIN AND CYTOCENTRIFUGATION. The characteristics of the apocrine milk secretion observed in goats make it necessary to use specific techniques to determine the quantity and quality of cells found in this kind of milk. Among these characteristics is the presence of cytoplasmic bodies. The objective of the present study was to determine total leukocyte counts in the milk of healthy goats using direct microscopy and methyl green-pyronin Y and automatic cell count by flow cytometry as well as to determine leukocyte types by means of cytocentrifugation. A total of 102 milk samples from healthy Saanen, Brown Alpine and Toggenburg goats were analyzed. The median value of direct microscopic and automatic counts was 142,840 and 406,000 somatic cells/mL of milk, and mean values obtained in cytocentrifugation were 73.24 ± 18.35% neutrophils, 3.55 ± 3.06% lymphocytes and 24.33 ± 18.89% monocytes and epithelial cells. According to the results obtained, it was concluded that methyl green-pyronin Y is an important method, perhaps the most precise one, for determining cell counts in goat milk, because it excludes cytoplasmic bodies. Moreover, the different cell types found in milk are important defenses of the mammary gland against mastitis-causing pathogens.
Operationally Defined Metal Fractions in Road Deposited Sediment, Honolulu, Hawaii

Road deposited sediments (RDSs) in urban watersheds represent key storage areas for potentially contaminated materials and they are also the primary source of nonpoint pollutants entering aquatic systems. In addition to their association with degradation of stormwater quality, exposure to contaminated RDS has also been implicated in a variety of health issues, particularly among children. Limited data are available to characterize the geochemical properties of RDSs, specifically the association of metals with operationally defined solid fractions. To address this a new optimized four-step (acid extractable [AEx], reducible, oxidizable, and residual) sequential extraction procedure was applied to 13 road sediments from an urban watershed in Oahu, Hawaii. Eight elements were examined (Al, Co, Cu, Fe, Mn, Ni, Pb, and Zn) in the <2-mm fraction. Data indicate that more than 50% of Al, Co, Fe, Mn, and Ni was associated with the residual fraction and reflects lithogenic-pedogenic control. Of the three remaining trace metals that are considered to be anthropogenically enhanced, Cu was dominantly associated with the residual fraction (45%), followed by the oxidizable fraction (26%). Lead was primarily associated with the reducible fraction with a mean of 71%, a value among the highest so far reported in the literature. Zinc had only one-fifth of its total concentration in the residual fraction, but one-third in the most mobile and/or bioavailable fraction (AEx), which is susceptible to release into solution with decreases in pH.
A detailed study of the reactions between size selected aluminum cluster ions, Al+n (n=3–26), and oxygen

A detailed study of the reactions between size selected aluminum cluster ions and oxygen is presented. The experiments were performed using a low energy ion beam apparatus. Measurements of product distributions and total reaction cross sections at collision energies of 1.2 and 4.2 eV for aluminum cluster ions with between 3 and 26 atoms are reported. The total reaction cross sections increase with cluster size in a way which roughly correlates with the increase in the cluster’s physical size. The main products are Al+n−4, Al+n−5, Al+n−6, and Al+. Only a very small fraction of the product ions contain oxygen. We suggest that the reaction occurs by chemisorption of O2 onto the cluster followed by rapid loss of two Al2O molecules to give Al+n−4. If the Al+n−4 fragment contains sufficient energy it will undergo further dissociation by loss of one or more aluminum atoms to give Al+n−5, Al+n−6, and Al+. RRKM theory is used to estimate the amount of energy above the dissociation threshold required to cause disso.
On Explaining Everything

This work explores foundational issues related to many-worlds theories in Cosmology. It is argued that the metaphysical picture drawn by these theories arise from metaphysical assumptions made during their formulation—most of which are problematic. I elucidate the nature of these assumptions and examine their legitimacy. I conclude the metaphysical presuppositions responsible for the apparent reliability of many-worlds theories in Cosmology are unmotivated and unwarranted by evidence. On this basis, the questions many-worlds models in Cosmology attempt to solve turn out to be a non-starter because their presupposed metaphysical grounding is ill-founded.
Synthesis of Colloidal Magnesium: A Near Room Temperature Store for Hydrogen

Surfactant-stabilized magnesium nanoparticles were successfully prepared. These nanoparticles exhibit unique dehydriding properties. They can reversibly store 7.6 mass % hydrogen, leading to a total hydrogen capacity of 1.34 mass % for the colloid. Full hydrogen desorption is obtained at 85 °C. In comparison, hydrogen barely desorbs from bulk magnesium hydride at 350 °C
3-(Dimethylamino)propenoate-based Regioselective Synthesis of 1,4-Disubstituted 5-Hydroxy-1H-pyrazoles

1,4-Disubstituted 5-hydroxy-1H-pyrazoles (9), (12), and (13) were prepared in two steps from hydrazines (2a-k) and 3-(dimethylamino)propenoates (1), (4), and (5). First, acid-catalyzed treatment of enaminones (1), (4), and (5) with (hetero)arylhydrazines (2a-k) afforded the corresponding dimethylamine substitution products, hydrazones (3') and enehydrazines (6) and (7). Under acidic conditions, intermediates (3'), (6), and (7) did not undergo cyclization into the pyrazole derivatives. However, heating 3', 6, and 7 in a mixture of methanol and triethylamine furnished the desired products in 65-98% yields.
Dual action bactericides: Quaternary ammonium/N‐halamine‐functionalized cellulose fiber

Bi-functional antibacterial material was prepared by co-grafting N-halamine and quaternary ammonium salt monomers from cellulose fiber. The grafted fiber was characterized by Fourier transform infrared spectra, and X-ray photoelectron spectra. The N-halamine derived from the precursor 4-[(acryloxy)methyl]-4-ethyl-2-oxazolidinone via chlorination treatment and the oxidative chlorine (Cl+) leaching behavior were investigated. The antibacterial activities of singly (only QAs-functionalized or only Cl+-releasing) and dual (QAs-functionalized and Cl+-releasing) functional cellulose fibers were tested against Gram-negative Escherichia coli and Gram-positive Staphylococcus aureus. Compared to singly functionalized formulations, the bi-functional cellulose fiber exhibited excellent and rapid bactericidal performance against both E. coli and S. aureus. © 2013 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2014, 131, 40070.
High-accuracy discriminative sensing of strain and temperature by use of birefringence and Brillouin scattering in a polarization-maintaining fiber

We propose and demonstrate a novel method to discriminate strain and temperature by simultaneous measurements of birefringence and Brillouin frequency shift in a PANDA-type polarization-maintaining fiber. A high-accuracy discrimination of 3~4 με and 0.02~0.03 °C is realized.