Miracle-dz/UniFAR-FTUs huggingface dataset:
Some applications of the Taylor theory of polycrystal plasticity

The Taylor theory of polycrystal plasticity was applied to three-axial deformation accomplished by glide on (111) [110] or (110) [111] glide systems. The orientation dependence of the Taylor factor was used to calculate the angular dependence of the relative strength of a textured material. The angular dependence of the strain ratio R — calculated from the minimum value of the Taylor factor — was compared with the measured strain ratio. The orientation changes of the crystallites of a polycrystalline aggregate after 1% plastic deformation were calculated and compared with experimental values. The orientations which are deformed without orientation changes were calculated and compared with those of maximum orientation density found by a three-dimensional texture analysis of cold rolled copper and iron. The dependence of the rotationless orientations on the axis ratio of the deformation tensor was calculated. This allows suggestions to be made on the dependence of the rolling textures on the lateral broadening of the sheet during rolling. Die Taylor-Theorie der Vielkristallplastizitat wurde auf dreiachsige Verformungszustande und Gleitung auf (111) [110]- oder (110) [111]-Gleitsystemen angewandt. Aus der Orientierungsabhangigkeit des Taylor-Faktors wurde die Winkelabhangigkeit der relativen Festigkeit eines Texturmaterials berechnet. Die Winkelabhangigkeit des R-Wertes der plastischen Verformung — berechnet aus dem Minimalwert des Taylor-Faktors — wurde mit den gemessenen R-Werten verglichen. Die Orientierungsanderungen der Kristallite eines vielkristallinen Aggregates nach 1% plastischer Verformung wurden berechnet und mit experimentellen Werten verglichen. Diejenigen Orientierungen, die sich ohne Orientierungsanderung verformen, wurden berechnet und mit den Orientierungen maximaler Orientierungsdichte verglichen, die sich aus der dreidimensionalen Texturanalyse kaltgewalzter Kupfer- und Eisenbleche ergaben. Die Abhangigkeit der drehungsfreien Orientierungen vom Achsenverhaltnis des Deformationstensors wurde berechnet. Daraus ergeben sich Schlusfolgerungen uber die Abhangigkeit der Walztexturen von der relativen Breitung des Bleches wahrend der Walzung.
Parallel Algorithms for Maximum-Likelihood Nuclear Magnetic Resonance Spectroscopy

Abstract Using the free-induction-decay signal model of one-dimensional nuclear magnetic resonance signals, maximum-likelihood (ML) methods for one-dimensional NMR spectroscopy are developed. The ML method distinguishes signal from noise in the NMR spectrum by providing direct estimates of the NMR signal parameters. It is shown that the ML estimates of the frequencies and phase parameters of the FID models are unbiased, with the amplitudes and exponential decay parameters showing increasing bias with noise power. Methods to speed up the computation of the ML algorithm on parallel computers are developed, demonstrating that the class of single-instruction multiple-data-stream machines allows for parallelism on the order of the number of data points in the FID. The class of multiple-instruction multiple-data-stream machines affords parallelism at the level of the number of sinusoids in the FID.
Reconstructions on AlN Polar Surfaces under Hydrogen Rich Conditions

Structures and stability of AlN(0001) and (0001̄) surfaces under hydrogen rich conditions are theoretically investigated by performing first-principles pseudopotential calculations. The calculated surface energies demonstrate that several hydrogen incorporated structures are stabilized depending on the chemical potentials of constituting elements. Using surface phase diagrams, which are obtained by comparing the calculated adsorption energy with vapor-phase chemical potentials, we find that H atoms tend to desorb from AlN(0001) surface even under high H2 pressures. In contrast, N–H bonds on AlN(0001̄) surface are found to be favorable over the wide range growth conditions. These results imply that the growth processes on AlN(0001) surface could be changed by growth conditions such as temperatures and pressures.
Morphological study of melt-crystallized poly(ethylene terephthalate). A. Comparison of transmission electron microscopy and small-angle X-ray scattering of bulk samples

Quantitative image analysis of transmission electron micrographs (TEM) of poly(ethylene terephthalate) (PET) thin sections was performed and compared to data obtained by small-angle X-ray scattering (SAXS) on the same samples. Different methods to analyze the TEM images are presented, and the results are compared with different ways to analyze the SAXS patterns. The results from TEM and SAXS correlate well and lift remaining ambiguities on the semicrystalline morphology formed on cooling from the melt, as a function of the isothermal crystallization temperature. A broad monomodal distribution of lamellar thickness was observed, while no large amorphous gaps were detected. The mean lamellar thickness was shown to be smaller than the mean thickness of amorphous regions, which was also characterized by a broad distribution.
Glassy Dynamics in Thin Polymer Layers Having a Free Upper Interface

The molecular dynamics in thin polymer layers having a free upper interface is investigated by means of Broadband Dielectric Spectroscopy and AC-calorimetry. Down to film thicknesses of ∼10 nm no shifts in the average relaxation time and no broadening of the dynamic glass transition are detected for polystyrene, poly(methyl methacrylate), poly(vinyl acetate), poly(γ-benzyl-l-glutamate) and poly(2-vinyl pyridine). This experimental finding restricts to a few nanometers the length-scale of a possible alteration of the polymer mobility in the vicinity of free interfaces.
Stability and Activity of Mesophilic Subtilisin E and Its Thermophilic Homolog: Insights from Molecular Dynamics Simulations

Herein we examine the origin of the high-temperature (350 K) behavior of a thermophilic mutant enzyme (labeled as 5-3H5; see Zhao and Arnold Prot. Eng. 1999, 12, 47−53) derived from subtilisin E by eight amino acid substitutions. Through the use of molecular dynamics (MD) simulations, we have provided molecular-level insights into how point mutations can affect protein structure and dynamics. From our simulations we observed a reduced rmsd in several key regions, an increased overall flexibility, an increase in the number of hydrogen bonds, and an increase in the number of stabilizing interactions in the thermophilic system. We also show that it is not a necessary requirement that thermophilic enzymes be less flexible than their mesophilic counterparts at low temperatures. However, thermophilic enzymes must retain their three-dimensional structures and flexibility at high temperatures in order to retain activity. Furthermore, we have been able to point out the effects of some of the single substitutions.
Chemical equilibrium of trioctylmethylammonium chloride with aqueous solution of Cr(VI)

The distribution and dissociation equilibria of phase-transfer catalyst, trioctylmethyl-ammonium chloride (Q +Cl− ), for the system of QCl–toluene–aqueous HCrO4 − solutions were measured at 298K for the systems of toluene–water or –aqueous electrolyte solutions. The evaluated distribution coefficients of trioctylmethylammonium chloride and the complex formed between trioctylmethylammonium cation and HCrO4 − were correlated as a function of the ionic strength in the aqueous solutions. The dissociation constants, K 1 and K 2, were independent of ionic strength.
Nutrient Availability in the Soil and Its Absorption, Transport, and Redistribution in Vines

Abstract This study was to determine the concentration, accumulation, redistribution, and export of nutrients by Rubi grape. Ten branches with leaves and fruit were collected; the vegetable matter (stem, leaf, and fruit) was washed, dried, weighed, and analyzed so as to determine the concentration of nutrients in the plant. The nutrients most absorbed were nitrogen (N), potassium (K), and calcium (Ca), and the best absorption time started after the berry ripening. Phosphorus (P), magnesium (Mg), and sulfur (S) were less demanded by the grape although they had the same behavior in relation to the period of greater absorption. The best absorbed nutrient was manganese (Mn), and its absorption increased gradually and steadily, according to the plant growing phases. The absorption of copper (Cu), zinc (Zn), and boron (B) was minimal up to the ripening of berries, but increased from then on. The greatest absorption and accumulation of nutrients occurred during the ripening of the fruits. The leaves had greater absorption of Ca, Mg, S, Mn, and Cu, whereas the fruit absorbed more K (61%), P (56%), N (38%), and B (56%). The stem presented similarly in the proportion of all macronutrients, and it accumulated more Zn.
New epoxy-imide resins cured with N-(3-hydroxyphenyl)trimellitimide: synthesis, thermal and adhesive properties

N-(3-hydroxyphenyl)trimellitimide (NHPTI) was synthesised through the reaction of m-aminophenol and trimellitic acid anhydride. Then epoxy-imide resins were prepared by curing the epoxy resin (CYD-128: DGEBA) with NHPTI. The curing reaction of NHPTI and CYD-128 was investigated by the methods of FTIR, DSC, etc. It was found that the esterification reaction had occurred between the epoxy and the phenyl carboxyl or hydroxyl groups of NHPTI. Moreover, the curing reaction could be accelerated by 2-ethyl-4-methylimidazole (2-MZ) as a catalyst. The cured epoxy-imide resins showed good thermal stability and adhesive properties. Thermogravimetric analysis indicated that the imide groups incorporated could have a profound effect on increasing char yield and on thermal degradation temperatures.
Effect of gamma rays on quantitative traits of sesame (Sesamum indicum L.) in M¬1 generation

Mutation breeding is relatively a quicker method for improvement of crop plants. It has been observed that induced mutations can increase yield as well as other quantitative traits in plants. The dormant seeds of sesame (Sesamum indicum L.), genotype VRI-1 (Virudhachalam-1) were treated with various doses of gamma rays like 10, 20, 30, 40, 50, 60, 70, 80, 90 and 100KR and the LD50 values observed at 40KR of Gamma rays. Based on their LD50 values appreciable concentrations only selected for further study and their effects on various morphological characters such as plant height, number of branches per plant, number of leaves per plant, days to first flowering, number of capsules per plant, number of seeds per capsule and seed yield per plant (g) were measured quantitatively and the results showed that all the characters were consequently or significantly reduced when compared to control. The results were obtained in the present study clearly indicate that different doses of gamma rays can be effectively utilized to create variability for various quantitative traits of the crop.
On the processes controlling the seasonal cycles of the air–sea fluxes of O2 and N2O: A modelling study

ABSTRACT The seasonal dynamics of the air–sea gas flux of oxygen (O2) are controlled by multiple processes occurring simultaneously. Previous studies showed how to separate the thermal component from the total O2 flux to quantify the residual oxygen flux due to biological processes. However, this biological signal includes the effect of both net euphotic zone production (NEZP) and subsurface water ventilation. To help understand and separate these two components, we use a large-scale ocean general circulation model (OGCM), globally configured, and coupled to a biogeochemical model. The combined model implements not only the oceanic cycle of O2 but also the cycles of nitrous oxide (N2O), argon (Ar) and nitrogen (N2). For this study, we apply a technique to distinguish the fluxes of O2 driven separately by thermal forcing, NEZP, and address the role of ocean ventilation by carrying separate O2 components in the model driven by solubility, NEZP and ventilation. Model results show that the ventilation component can be neglected in summer compared to the production and thermal components polewards but not equatorward of 30° in each hemisphere. This also implies that neglecting the role of ventilation in the subtropical areas would lead to overestimation of the component of O2 flux due to NEZP by 20–30%. Model results also show that the ventilation components of air–sea O2 and N2O fluxes are strongly anti-correlated in a ratio that reflects the subsurface tracer/tracer relationships (~0.1 mmol N2O/mol O2) as derived from observations. The results support the use of simple scaling relationships linking together the thermally driven fluxes of Ar, N2 and O2. Furthermore, our study also shows that for latitudes polewards of 30° of both hemispheres, the Garcia and Keeling (2001) climatology, when compared to our model results, has a phasing error with the fluxes being too early by ~2–3 weeks.
Ventilation: A behavioural approach

Behavioural studies of the window-opening habits of families in one hundred and twenty three houses show a strong seasonal pattern. During winter window opening is closely related to moisture level in the external air. In summer it is more closely linked to mean daily temperature. There are wide differences between families, with larger families having more open windows. Re-examination of ventilation criteria suggests three seasons, one in deep winter which needs minimum adequate air for body odour removal, the second in spring/autumn for controlling moisture and the third in summer for cooling.
Hartree–Fock approximation for D‐dimensional two‐electron atoms

The Hartree–Fock method for two‐electron atoms is generalized to spaces of arbitrary dimensionality. The problem is exactly soluble in two limiting cases, D→1 and D→∞, for any value of the nuclear charge Z. Numerical calculations of the ground‐state energy are reported for a wide range of D and for Z=1 to 6, with an accuracy typically better than one part in 1010. Together with previous variational calculations employing the Pekeris method, these results permit the correlation energy to be evaluated with an accuracy typically better than one part in 106. The correlation energy is found to be largely independent of Z for any D. For a given Z, the correlation energy decreases smoothly as D increases; to a good approximation it is simply linear in 1/D. However, the correlation energy remains appreciable even in the limit D→∞; as a fraction of the total energy, for Z=2 the correlation energy varies from 2.28% at D=1 to 1.45% at D=3 to 0.99% as D→∞.
Characteristics of vapor coverage formation on an RF-driven metal electrode to discharge a plasma in saline solution

The generation condition of sub-mm sized non-thermal plasmas (named aqua-plasmas) inside electrically conductive liquids (saline) is investigated with various electrical conductivities of the electrolyte. The breakdown condition of an RF-driven (380 kHz and less than 50 W) aqua-plasma discharge on a metal electrode is investigated using both experimental and numerical simulation methods. Since breakdown occurs in the vapor covering the powered electrode surface, the boiling process and the influence of fluidic dynamics on the vapor coverage oscillation are considered in detail. The vapor coverage is formed on the metal electrode surface via three phases: individual bubble generation, merging of bubbles and maintaining the bubbles during the aqua-plasma discharge inside the full vapor coverage. The surface temperature is evaluated from a numerical simulation based on the proposed one-dimensional aqua-plasma equivalent circuit electro-fluid power balance, and the bubble coverage can be sustained due to boiling of the film on the heated electrode by a current flow of electrolyte ions, especially Na+ in this case. The periodic discharge of the aqua-plasma inside the shrunken vapor coverage is investigated by a model that considers the electrolyte viscosity and surface charge model. The vapor coverage periodically shrinks under the heat balance between the gain, mainly plasma heating and heat flux from the heated tip, and the loss to the saline, so it is a feature that the aqua-plasma is discharged during the period of shrinkage. Moreover, the tip, heated up to meet the temperature condition of film boiling ∼300 °C, reduces the breakdown field due to the reduced work function of the electrode material.
Phase transition between theCaCl2-type andα−PbO2-type structures of germanium dioxide

Observations of the phase transition between the CaCl 2 -type (Pnnm) and α-PbO 2 -type (Pbcn) structures of germanium dioxide (GeO 2 ) were carried out using quench and in situ x-ray diffraction methods in a laser-heated diamond anvil cell (LHDAC). First-principle theoretical simulations were also performed to complement the experimental results. The experiments showed that the transition had a positive dP/dT dependence. The phase boundary between the CaCl 2 -type and α-PbO 2 -type structures in the temperature range 1500-2400 K was determined to be P (GPa)= (53′3)+(0.011′0.005)(T-1800) (K) based on the equation of state of platinum and the ruby scale. The positive slope of the transition is consistent with the known phase boundary between the CaCl 2 -type and α-PbO 2 -type structures of tin dioxide (SnO 2 ) as germanium dioxide analog and theoretical simulation results. However, our results do not agree with the slope of the phase boundary of silica (SiO 2 ), which has been reported to have a negative slope.
Asphaltene Dispersants as Demulsification Aids

Destabilization of petroleum asphaltenes may cause a multitude of problems in crude oil recovery and production. One major problem is their agglomeration at the water-oil interface of crude oil emulsions. Once agglomeration occurs, destabilized asphaltenes can form a thick pad in the dehydration equipment, which significantly reduces the demulsification rate. Certain polymeric dispersants increase asphaltene solubilization in hydrocarbon media, and when used in conjunction with emulsion breakers, facilitate the demulsification process. Two case studies are presented that demonstrate how asphaltene dispersants can efficiently inhibit pad formation and help reduce demulsifier dosage. Criteria for dispersant application and selection are discussed, which include the application of a novel laboratory technique to assess asphaltene stabilization in the crude oil. The technique monitors asphaltene agglomeration while undergoing titration with an incompatible solvent (precipitant). The method was used to evaluate stabilization of asphaltenes in the crude oil and to screen asphaltene dispersants
NAPHTHOQUINONES AND PHENALENONE DERIVATIVES FROM THE CULTURED LICHEN MYCOBIONTS OF TRYPETHELIUM SP.

Spore-derived mycobionts of the crustose lichen Trypethelium sp. collected in Vietnam were cultivated on a malt-yeast extract medium supplemented with 10% sucrose. The investigation of their metabolites resulted in isolation of a new naphthoquinone and a new phenalenone derivative, together with (+)-trypethelone methyl ether and (+)-sclerodin. Their structures were determined by spectroscopic methods. Lichens are symbiotic organisms of fungi (mycobionts) and photoautotrophic algal partners, namely, green algae and/or cyanobacteria. Lichens produce many unique compounds, which are considered to have important biological and ecological functions, such as antimicrobial activity. Most of these metabolites are produced by the fungal partner, in symbiosis or in the aposymbiotic state. Cultures of isolated lichen mycobionts, however, often exhibit the ability under osmotically stressed conditions to produce substances that have never been detected in the lichenized state. These findings suggested that cultures of lichen mycobionts could be a new source of bioactive compounds. In the course of our studies on cultured mycobionts of Vietnamese lichens, we cultivated the spore-derived mycobiont Trypethelium sp. and isolated a novel naphthoquinone and a new phenalenone derivative along with two known compounds from its cultures. In this paper, we report the isolation and characterization of the new compounds. Specimens of Trypethelium sp. were collected from tree bark in Ba Ria-Vung Tau Province, Vietnam in 2009. The polyspore-derived mycobionts were cultivated on a malt-yeast extract medium supplemented HETEROCYCLES, Vol. 87, No. 9, 2013 1897
Gas release mechanisms in UO2—a critical review

Abstract The first and basic step in gas release is single gas atom diffusion. The lattice location of rare gas atoms in the UO2 lattice and the mechanism of this diffusion process are discussed. Trapping of single gas atoms is important for out-of-pile laboratory work and helps to explain much of the scatter in the reported data. It is less important in-pile due to irradiation induced resolution. The experimental techniques used to measure gas diffusion and release are critically discussed. The available data on fission gas bubble mobility are reviewed. The reliable knowledge is scarce. The effect of burn-up (change in O/M-ratio, in-growth of fission products) is treated. The relative contributions of single gas atom diffusion, fission gas bubble mobility, sweeping and inter-granular bubble growth are discussed for the cases of highly rated fast breeder fuel and moderately rated water reactor fuel. It is argued that single gas atom diffusion is contributing essentially to release in LMFBR fuel, whereas t.
Effects of sewage sludge application method on corn production

Abstract A study was conducted to determine the effects of land application of municipal sewage sludge to agricultural land in Upper Cumberland Region of the Tennessee valley. Treatments included single and annual applications of sewage sludge both surface applied and injected into the soil. The primary objective of the study was to determine the effects of different land application methods of sewage sludge on corn grain yields. Other objectives were to determine the plant availability and migration of sludge Cu and Zn, and to determine organic N mineralization rates based on corn yield and leaf N content. Application of sewage sludge positively affected corn grain yields due to increased availability of N, and in drought years soil moisture. Yield and leaf N content data suggest that organic N mineralization rates near 50% in the year of application and 30% in the second year. Application of sewage sludge resulted in a greater increase in availability of Cu at the soil surface as compared to Zn, however.
Anomalous time-independent diffusion of charge carriers in a random potential under a bias field

Abstract We present Monte Carlo simulation results for time-independent drift and spatial spreading of a packet of charge carriers executing a random walk within a manifold of hopping sites under a bias field. The shape of the density-of-states profile is assumed to be Gaussian (width [sgrave]). The ratio eD/μkT, eaual to unity for ordinary diffusion, is found to increase dramatically with increasing disorder and bias field. For [sgrave]/kT=3.5 and fields of order 106Vcm−1, eD/μk T reaches values of order 103. The effect accounts for the anomalous spreading of time-of-flight profiles often seen in photocarrier transit time studies on various polymeric systems. The role of disorder in charge-carrier transport is emphasized.