Miracle-dz/UniFAR-FTUs huggingface dataset:
Structure and Stability of TiO2-B Surfaces: A Density Functional Study

We investigate the structure and energetics of low-index surfaces of the TiO2-B polymorph by means of periodic density functional theory calculations within the generalized gradient approximation. The bulk structure contains two nonequivalent Ti ions, one of them exhibiting an octahedral coordination, while the other is square-pyramidal. When exposed at the surface, these two types of ions display different relaxation schemes, which ultimately tend to make them more similar. On the basis of the computed surface energies and of the Wulff construction, we predict for TiO2-B a pseudohexagonal prismatic equilibrium shape and an average surface energy practically identical to that of TiO2-anatase.
Free energy landscapes of two model peptides: α-helical and β-hairpin peptides explored with Brownian dynamics simulation

We applied an atomistic Brownian dynamics (BD) simulation with multiple time step method for the folding simulation of a 13-mer α-helical peptide and a 12-mer β-hairpin peptide, giving successful folding simulations. In this model, the driving energy contribution towards folding came from both electrostatic and van der Waals interactions for the α-helical peptide and from van der Waals interactions for the β-hairpin peptide. Although, many non-native structures having the same or lower energy than that of native structure were observed, the folded states formed the most populated cluster when the structures obtained by the BD simulations were subjected to the cluster analysis based on distance-based root mean square deviation of side-chains between different structures. This result indicates that we can predict the native structures from conformations sampled by BD simulation.
Microwave spectrum and structure of nitromethane

The microwave spectra of nitromethane and five isotopic species have been investigated. Ground-state moments of inertia for the m= 0 internal rotation state have been used to derive the following structure: C—N = 1.489 A, N—O = 1.224 A, ∠ONO = 125.3° and ∠NCH = 107.2°, Nuclear spin weightings for various |K–m| states, derived using non-rigid group theory, have been confirmed by relative intensity measurements in the microwave spectra. The same theory has been used to explain the unusually large increase (0.060 a.m.u. A2) in the inertial defect of CD3NO2.The structure and bonding of nitromethane is compared with some related molecules. The structure of the nitro group in nitromethane is shown to fit a series of NO2 compounds, between NO+2 and NO–2, where the parameters vary according to the electronegativity of the attached grouping.
Hydrodynamic aspects of boiling heat transfer (thesis)

A study concerned with the determination of the limiting hydrodynamic conditions which characterize nucleate and transitional boiling was conducted. The critical heat flux and the minimum heat flux are derived from these hydrodynamic limits. Results of investigations of nucleate boilin g are discussed and the theory of bubble growth is extended to include the effect of non-uniform temperature fields. An equation is derived for the product bubble diameter times frequency of bubble emission, and data showing that the diameter of nucleating cavities can he related to the heat flux density and superheat difference are presented. (J.R.D.)
Solid Solubility and Thermal Expansion in a LaPO4–YPO4 System

The composition and lattice parameters of co-precipitated (La 0.3 Y 0.7 ) orthophosphate were studied using X-ray diffraction (XRD), transmission electron microscopy (TEM), and energy dispersive X-ray spectroscopy (EDX). The results indicate that the as-precipitated powder consists of single-phase (La 0.3 Y 0.7 -PO 4 ·H 2 O) rhabdophane nanoparticles. Heat treatment at 950°C caused the decomposition of rhabdophane into a (La 1-x Y x )PO 4 monazite solid solution and YPO 4 xenotime. The solid solubility of Y in LaPO 4 monazite from 1000° to 1600°C was studied using XRD, TEM, and EDX. The implications of the findings for controlling the coefficient of thermal expansion of the prospective two-phase monazite-xenotime fiber coatings for ceramic composites applications are discussed.
Marine mammal morphometrics: 3D modeling and estimation validation

Techniques of 3D modeling have earned increasing popularity in scientific studies as they offered unprecedented traits in representing objects. As with all mathematical models, the 3D model will be useful once its accuracy has been validated with direct measurements and the robustness of its predictive capability tested. Although measures of body mass and volume are essential to comprehend the life history of animals, such morphometrics, especially total volume, are challenging to obtain from marine mammals due to their elusive nature, aquatic lifestyle, and large size. In this study, accurate measurements of body volume were directly detected from fresh carcasses of eleven finless porpoises (Neophocaena asiaeorientalis sunameri) and used to validate 3D models recreated from the same animals using Blender 3D graphics. Published models using truncated cones or elliptical shapes, based on 3, 5, 8, or 19 measurements of girths or heights & widths along the body, were also applied to porpoises to verify their accuracy. The Blender-generated 3D model produced the most accurate estimates of body volume compared to conventional truncated models, with a mean error of only 2.5% to the direct volume measurements. When photogrammetric images are available, the model can predict the body volumes based on total length alone. Similar accuracy was possible with the elliptical model using 19 height & width measurements (5% increments in total length). However, significant (p < 0.001) inaccuracy resulted from truncated models with 3, 5, or 8 girth measurements and elliptical models with 3 or 5 height & width measurements, and the accuracy of these models also decreased significantly as the number of measurement sites was reduced. Moreover, Blender 3D models can be extrapolated to animals with images absent, and such predicted volumes were tested to be trustworthy (overall skill = 0.998, r = 0.998, p < 0.01). Therefore, we recommend that researchers use either digital 3D models or elliptical models with 5% increments sectioning the torso to obtain accurate estimates of the body volumes of free-ranging marine mammals.
Extraction of negative ions from pulsed electronegative capacitively coupled plasmas

Charge buildup during plasma etching of dielectric features can lead to undesirable effects, such as notching, bowing, and twisting. Pulsed plasmas have been suggested as a method to achieve charge-free plasma etching. In particular, electronegative plasmas are attractive as the collapse of the plasma potential during the after-glow period of pulsed capacitively coupled plasmas (CCPs) can allow for extraction of negative ions into the feature. The extraction of negative ions in the after-glow of pulsed CCPs sustained in CF4 containing gas mixtures is computationally investigated. In this paper, the consequences of pulse frequency and gas chemistry on negative ion flux to the wafer are discussed. A low negative ion flux to the wafer was observed only in the late after-glow period of low pulse frequencies. The negative ion flux was found to significantly increase with the addition of highly electronegative gases (such as thermally attaching Cl2) even at a high pulse frequency of 10 kHz. As the production of.
Pulses of Fast Electrons as a Tool To Synthesize Poly(acrylic acid) Nanogels. Intramolecular Cross-Linking of Linear Polymer Chains in Additive-Free Aqueous Solution

Nanogels of poly(acrylic acid) have been synthesized using a new method, based on intramolecular cross-linking of linear macromolecules in aqueous solution, induced by short (a few microseconds) pulses of fast electrons. Simultaneous generation of a number of carbon-centered radicals along the polymer chain results in predominantly intramolecular recombination, with only a minor contribution of intermolecular cross-link formation and chain scission. This new method allows the synthesis of nanogels in a pure system consisting only of polymer and water, in the absence of monomers, cross-linking agents, etc. Adjusting the polymer concentration and dose of radiation, one can control the molecular weight and dimensions of nanogels. The products have been characterized by static light scattering, viscometry, and atomic force microscopy, while the nonclassical kinetics of intramolecular recombination has been followed by time-resolved spectroscopy. Nanogels of poly(acrylic acid) are much more resistant to free-r.
The Transfer of Chemical Elements within a Heath-Ecosystem (Calluna vulgaris) in Northwest Germany

The purpose of this investigation was to describe the element budget of a heathland area in Northwest Germany by measuring the fluxes of elements within the ecosystem. The following fluxes were considered: input by precipitation, canopy-drip, mineralisation, ion uptake, litterfall, output with seepage water. The elements H, Na, K, Ca, Mg, Mn, Fe, Al, S, P, CI, NO, NH, Norg were analysed, the period of investigation was one year. The results demonstrate the high importance of deposited nutrients like N (especially No3), Ca and Mg for the element budget and the stability of a heath-ecosystem. The internal turnover of K, Ca, Mg and Mn within the ecosystem mainly took place by leaching. No leaching was found for N, P, AI, Fe, S, CI, Na. For these elements litterfall was the dominant internal way of cycling. The humus layer was a sink for total-N, NO, Ca, Mg, Mn, Fe and S. NO, Ca, Mg, Mn and S were removed from the percolating solution, while for Fe and especially N and Mn an inhibition of mineralisation was found. The element balance for the mineral soil showed that this part is a sink for Hand a source mainly for Al, Ca and Mg, less for K and Na. From the cation/anion balance of the storage changes in mineral soil the ecosystem-internal H ion production was calculated as 0.4 keq per ha and year. It may be traced back to an uptake of NH, and dissociation of fulvic acids in the mineral soil. The results are discussed with respect to the development, stability and management of heath-ecosystems.
Experimental Study on Natural Convection in an Asymmetrically Heated Inclined Channel With Radiation Exchange

Heat transfer in an asymmetrically heated, inclined channel by natural convection and radiation exchange was experimentally investigated. Experiments were conducted on channels with small inclination angle (to horizontal) ranging from 18° to 30° and a wall surface emissivity of 0.29 to 0.95. The channel length/space ratio was between 44 and 220. In each test, a uniform heat flux was applied along the top wall of the channel, while the bottom wall was thermally insulated. Temperature profiles along both the top and bottom walls of the channel were recorded under different heat flux and channel length/space ratios. The dependency of maximum wall temperature and heat transfer on the channel spacing and surface emissivity was explored. As a result of this work, correlations of local and average Nusselt number, with modified channel Rayleigh number, were determined and proposed for channels at inclination angle of around 18° and surface emissivities of around 0.95. The proposed correlation will be valid for modified-Rayleigh number in the range of 10 < Ra” < 5.6 × 104 at asymmetric heat flux boundary conditions.Copyright © 2003 by ASME
Structure-Making with 3,5-Dinitrosalicylic Acid. II.* The Proton-Transfer compounds of 3,5-Dinitrosalicylic Acid with the Monocyclic Heteroaromatic Amines

The crystal structures of the proton-transfer compounds of 3,5-dinitrosalicylic acid (dnsa) with a series of common monocyclic heteroaromatic amines (pyridine, 4-cyanopyridine, pyridine-4-carboxylic acid, 2,6-diaminopyridine, and 2-aminopyrimidine) have been determined and the hydrogen-bonding associations in each analyzed. The compounds are the adduct [(C5H6N)+(dnsa)–· (dnsa)] (1), the 1 : 1 salts [(C6H5N2)+(dnsa)–] (2), [(C6H6NO2)+(dnsa)–] (3), [(C5H8N3)+(dnsa)–] (4), and the 2 : 2 ethanol hemi-solvate [2(C4H6N3)+·2(dnsa)–· 0.5(EtOH)] (5). With all compounds, protonation of the hetero-nitrogen atom occurs with subsequent hydrogen bonding to the oxygen atoms of the functional groups of the dnsa anions, resulting in the formation of relatively simple linear or chain polymer associations. Compound (1) represents a rare example of other than a 1 : 1 association, and the first example of a 2 : 1 (dnsa/amine) type, with the unusual presence of an additional adduct molecule of dnsa in the structure.
Formation and frictional properties of boundary lubricating and surface‐modified layers at elevated temperatures

The influence of heating on the properties of lubricating layers formed on steel by inactive and chemically active lubricant components has been studied by electrical probe methods. Model experiments combining X‐ray photoelectron spectroscopy analysis and measurements of friction and electrical characteristics in static and dynamic point contact have shown the approach to be promising in separate studies of the properties of the physically adsorbed layer (A‐layer) and chemisorbed layer (D‐layer) of deposits.
Molecular dynamics studies on local ordering in amorphous polyethylene

A molecular dynamics (MD) simulation was performed on a linear poly(ethylene) model under bulk amorphous conditions. A molecule was composed of united atoms (CH2 and CH3 unit), and the pressure of the MD cell was controlled to be 1 atm. The system was stepwise cooled from 600 to 120 K. At each temperature 2 ns simulation was performed. Local structural ordering proceeded as the temperature was lowered. The mean length of the trans sequences increased with decreasing temperature according to the Arrhenius law above 300 K. The correlation volume abruptly increased between 300 and 330 K, which is the measure of parallel ordered structure of the model chain used by Rigby and Roe. Fluctuations of the density, the length of the trans sequences, and the correlation volume developed toward the maximum values between 300 and 330 K. Then the fluctuations decreased with further cooling and the glass transition occurred at 230 K (≡Tg). A cluster was observed below Tg, which consisted of many planar-zigzag segments or.
HEART RATE AND BLOOD LACTATE RESPONSES TO CHANGQUAN AND DAOSHU FORMS OF MODERN WUSHU

The development of specific training designed to enhance physiological aspects of performance relies heavily on the availability of accurate and validity physiological data. In the combat sport of Wushu, katas are used to develop aerobic fitness. It is arguably important to assess and monitor heart rate (HR) and lactate (La) responses when designing effective training programs. The aim of this pilot study was to investigate heart rate and lactate responses to forms execution among Wushu combatants. Male elite modern Wushu athletes (n = 4) from a South Brazilian regional team participated in the study. Athletes were aged 22.5 ± 2.08 years old and had at least eight years of Wushu experience. Athletes carried out the Changquan and Daoshu forms in random order, HR and La were measured pre- and post-exercise. Results indicate that HR was 176 ± 3 and 176 ± 2 bpm and La was 4.38 ± 1.3 and 5.15 ± 1.07 mmol·l -1 for Changquan and Daoshu forms, respectively. There were no significantly differences in HR and La between the two forms. HR values represent 89.2 ± 1.1 and 89.1 ± 1.8% of age-predicted maximal heart rate and lactate was near of 4 mmol·l -1 point. In conclusion, training programs to Wushu combatants could target the range of physiological values cited above with no differences between two forms.
Template-Directed Synthesis of Oxide Nanotubes: Fabrication, Characterization, and Applications†

A template-directed synthesis strategy is an ideal tool to fabricate oxide nanotubes in that their physical dimensions can be precisely controlled and monodisperse samples can be harvested in large quantity. The wall thickness of the oxide nanotubes is controllable by varying the deposition conditions, and the length and diameter can be tailored in accordance with the templates used. A wealth of functional oxide materials with the controlled polymorphs can be deposited to be nanotubular structures by various synthesis methods. This short review article describes the recent progress made in the field of the template synthesis of oxide nanotubes. We begin this review with the comprehensive survey on the research activities of the template-directed oxide nanotubes. We then focus on the template synthesis that combines porous membrane templates with various deposition techniques and discuss the processing issues associated with coating inside nanoscale pores, selective etching of oxide nanotubes from the temp.
Electrochemical Oxidation of Derivatives of Dibenzodiazepin. Dibenzothiazepin and Dibenzoxazepin

Abstract Clozapin exhibits two anodic waves at ≥ 1 M H2SO4, but at lower acidities only the first two-electron wave remains. Cyclic voltammetry shows an ECE mechanism. Reversibility decreases at ≥ 10−4 M concentrations, due to formation of an adsorptiob film. In nonaqueous solvents two irreversible one-electron waves appear. Clothiapin and loxapin are more difficultly oxidized and can be measured in the presence of clozapin.
CADICA: Continuous Automated Dissolved Inorganic Carbon Analyzer with application to aquatic carbon cycle science

Dissolved inorganic carbon (DIC) represents a significant component of both the terrestrial and oceanic carbon cycles. An instrument for the continuous and automated analysis of dissolved inorganic carbon in the field is described. The analyzer is designed to allow collection of high‐resolution (sub hourly) DIC data over prolonged field deployments without the need for labor‐intensive maintenance and monitoring. The instrument sequentially acidifies an aliquot of water in gas permeable tubing through which CO2 diffuses into a gas tight chamber and is quantified by an infrared gas analyzer. The instrument is accurate to ± 0.04 mM with a detection limit of 0.01 mM. Comparisons with conventional head space equilibration techniques using mass spectrometry yielded a good correlation differing by 0.016 ± 0.014 mM. Deployment in a tropical estuary and freshwater rainforest catchment revealed the dynamic nature of inorganic carbon cycling in these aquatic systems. DIC concentration was found to track the mixing of fresh and salt water well in the tropical estuary (as indicated by conductivity measurements), and comprised a significant component of dissolved carbon export from the estuary catchment. DIC totalled 24 ± 6% of the total carbon export from the rainforest catchment and varied between 0.04 and 0.13 mM over a 4‐d period. The dynamic nature of DIC in the two environments illustrates the pressing need for the continuous and high‐resolution data our instrument provides.
Fluorescence Analysis for p‐Hydroxymethamphetamine in Urine by HPLC with Post‐Column Reaction

Abstract A high selectivity analytical method for p‐hydroxymethamphetamine (pOHMA) in urine is presented. After extraction, the analyte was analyzed by high performance liquid chromatography with post‐column oxidation using potassium hexacyanoferrate(III) and sodium hydroxide to detect the fluorophor of pOHMA. The recovery of pOHMA is 86.5%, and the calibration curve for pOHMA is linear in the range of 5–75 µg/mL (r 2=0.997). The coefficients of variation determined for spiked samples are 2.2% for 10 µg/mL and 2.3% for 5 µg/mL pOHMA (each n=5), and the detection limit for pOHMA is 1 µg/mL (20 ng; S/N=3). Analysis for pOHMA in forensic samples is performed successfully, without interference from endogenous fluorophors, yielding concentrations in the appropriate range for methamphetamine abusers.
A Simplified Method for the Determination of Iodine131 in Milk

Summary A simplified method has been developed for the determination of iodine 131 (I 131 ) in milk. This method is suitable for surveillance purposes and can be employed in conjunction with the strontium 90 determination described by Murthy et al. (12). It is based on the gross γ-counting of proteins obtained by trichloroacetic acid precipitation of milk preserved with formaldehyde. Formaldehyde favors a reaction wherein the inorganic form of I 131 present in milk is transformed into protein-bound I 131 . Work is under way to determine the mechanism of this reaction, which is not clearly understood. The method is simple and accurate, and results are comparable to those obtained by gamma spectrometric methods (2). It involves no instruments other than a shielded 2-in. solid NaI (thallium-activated) crystal with a photomultiplier assembly fed through a cathode follower and coupled directly to a decade scaler. These instruments ordinarily are available in any radiochemical laboratory. The recovery of I 131 is 98±2% and the presence of γ-emitting K 40 , Cs 137 , and Ba 140 + La 140 , usually found in milk, has no effect on the I 131 determination.
On the structural models of bovine casein micelles—review and possible improvements

A review is made of the different structural principles involved in the assembly of the casein micellar particles present in mammalian milks. The properties of the constituent casein proteins are described, and how these can lead to different structural models. The evidence for particular models is given, and it is concluded that a model based on calcium phosphate nanoclusters is the most appropriate in view of electron microscopic and scattering experiments. A modification of the nanocluster model is presented, which allows many of the known structural properties of the micelles to be incorporated.
Fractionation of hydrogen isotopes in crystal water of copper chloride dihydrate-saturated solution-water vapor system

The D/H fractionation factors between the crystal water of copper chloride dihydrate and a saturated aqueous solution of copper(II) chloride, αCW-st.sol, and between the saturated aqueous solution and water vapor, αst.sol-V, were experimentally determined at 25°C in equilibrium. The observed values of αCW-st.sol and αst.sol-V, were 0.950 ± 0.002 and 1.052 ± 0.001, respectively. The D/H fractionation factor between the crystal water of copper chloride dehydrate and water vapor in equilibrium, αCW-V, was calculated to be 0.999 ± 0.002 from the observed values of αCW-st.sol and αst.sol-V, and is used to discuss D/H fractionation in crystal water of crystalline hydrates. It is shown that such D/H fractionation is better expressed by αCW-V than by the conventionally used fractionation factor between crystal water and mother liquor, αCW-st.sol, because αCW-V represents the activity ratio, whereas αCW-st.sol is simply the concentration ratio. Based on the results in this study, we consider that the coordination bond between divalent cupreous ions and oxygen atoms in water molecules and the hydrogen bond between crystal water and chlorine ions contribute substantially to the fractionation of hydrogen isotopes.
Investigation on the Correlations between Droplet and Particle Size Distribution in Ultrasonic Spray Pyrolysis

In this study, the measurement of droplet size distribution by means of a laser diffraction technique in ultrasonic spray pyrolysis was investigated. Effects of precursor temperature, spray volume rate, carrier gas flow rate, and physicochemical properties of precursors were analyzed in detail. The results showed that the mean size of precursor droplets decreased with increasing precursor temperature, concentration, and addition of alcohol, while it increased with increasing spray volume rate and carrier gas flow rate. Bimodal droplet size distribution was observed probably due to droplet coagulation effect. A cyclone or an impactor was used to control the droplet size distribution. Uniform droplets were obtained using a cyclone that removed large droplets. For comparison, spray pyrolysis of salt aqueous solutions, such as ZrO(NO3)2 and Ni(NO3)2, were also conducted. Particle size distribution of the spray pyrolyzed powders was analyzed using scanning electron microscopy. The results showed that the parti.