Miracle-dz/UniFAR-FTUs huggingface dataset:
Molecular Modeling of Covalently Attached Alkyl Monolayers on the Hydrogen-Terminated Si(111) Surface

The structure of octadecyl monolayers on the H-terminated Si(111) surface is investigated by molecular modeling simulations, using substitution percentages from 33.3% to 100% of the Si−H moieties by Si−alkyl groups. In all calculations, two-dimensionally repeating boxes were used to mimic the modified surface. Calculations without this repeating box approach were shown to be unsuccessful. The results on the repeating boxes showed that only with a substitution percentage of ∼50% is there a good correlation between the structure of the monolayers as obtained from molecular modeling and the available experimental data. A variety of substitution patterns with a substitution percentage of 50% on the Si(111) surface were investigated, which showed that a zigzag-type pattern is most suitable to describe the structure of the layers. From the results of the investigations, an important conclusion for future experimental work is drawn. It is shown that the experimentally determined substitution percentage of 50−55%.
Thermal expansion of alkali halides from 70 to 570 K

The thermal expansion of 15 alkali halides has been investigated from 70 to 570 K. The single‐crystal specimens of LiF, LiCl, LiBr, NaF, NaCl, NaBr, NaI, KF, KCl, KBr, KI, RbI, CsCl, CsBr, and CsI are examined using a high‐precision differential dilatometer in conjunction with an electronic micrometer. The results are compared with those available in the literature and are found to be in reasonable agreement. The Gruneisen parameter γ has been calculated using the present thermal expansion data. For a given cation group, the value of γ is very close, but increase in the cation size decreases γ slightly. The indications are that in the temperature range under investigation γ increases very slowly with temperature.
Problems of predicting turbulent burning rates

Different approaches to the modelling of turbulent combustion first are reviewed briefly. A unified, stretched flamelet approach then is presented. With Reynolds stress modelling and a generalized probability density function (PDF) of strain rate, it enables a source term, in the form of a probability of burning function, Pb, to be expressed as a function of Markstein numbers and the Karlovitz stretch factor. When Pb is combined with some turbulent flame fractal considerations, an expression is obtained for the turbulent burning velocity. When it is combined with the profile of the unstretched laminar flame volumetric heat release rate plotted against the reaction progress variable and the PDF of the latter, an expression is obtained for the mean volumetric turbulent heat release rate. Through these relationships experimental values of turbulent burning velocity might be used to evaluate Pb and hence the CFD source term, the mean volumetric heat release rate. Different theoretical expressions for the turbulent burning velocity, including the present one, are compared with experimental measurements. The differences between these are discussed and this is followed by a review of CFD applications of these flamelet concepts to premixed and non-premixed combustion. The various assumptions made in the course of the analyses are scrutinized in the light of recent direct numerical simulations of turbulent flames and the applications to the flames of laser diagnostics. Remaining problem areas include a sufficiently general combination of strain rate and flame curvature PDFs to give a single PDF of flame stretch rate, the nature of flame quenching under positive and negative stretch rates, flame responses to changing stretch rates and the effects of flame instabilities.
Structural interpretation, growth mechanism and optical properties of ZnO nanorods synthesized by a simple wet chemical route

ZnO nanorods are synthesized at room temperature through a simple chemical process without using any template or capping agent. ZnO nanopowders used in this synthesis are synthesized by mechanically alloying the ZnO powder. Here, we report primarily the crystal structure and microstructure interpretations of ZnO nanorods by analyzing X-ray diffraction patterns employing Rietveld refinement, field emission scanning electron microscopy (FESEM) and high resolution transmission electron microscopy (HRTEM) with energy dispersive X-ray (EDX) spectroscopy techniques. Uniformly shaped pure ZnO nanorods with different lengths and diameters are synthesized within 5 h of reaction time. The Rietveld refinement and HRTEM images ascertain the growth of ZnO nanorods along the plane. STEM-HAADF images and EDX spectra and imaging of nanorods confirm the chemical composition and reveal the uniform elemental distributions of Zn and O over the entire nanorod. UV-visible spectra analyses of ZnO nanopowder and nanorods reveal a small decrease in optical band gap of nanorods due to morphological change. Photoluminescence (PL) spectra of both powder and rod-shaped ZnO reveal the presence of excess of oxygen in nanorods. Rietveld analysis corroborates the findings of PL and quantifies the content of oxygen in ZnO nanorods.
High-Rate Biodegradation of Phenol by Aerobically Grown Microbial Granules

This study demonstrates that aerobic granules can be developed to achieve high phenol loading rates in a sequencing batch reactor. The reactor was started at a loading rate of 1.5 kgphenolm-3d-1 with phenol-enriched activated sludge as inoculum. Granules first appeared on Day 9 after startup and quickly grew to become the dominant biomass in the reactor. The phenol loading was then adjusted stepwise to a final value of 2.5 kgphenolm-3d-1. At this high loading, phenol was completely degraded and high biomass concentration was maintained in the reactor. The biomass continued to possess a good settling ability, with a sludge volume index of 60.5 mLgSS-1 (SS stands for suspended solids). Granules remained stable, without significant deterioration in granule structure and physiology, even at the maximum phenol loading rate tested. The applied selection pressure enabled the micro-organisms to aggregate into granules, and the compact structure of the aerobic granules served both to retain biomass and protect the.
COMPUTATIONAL FLUID DYNAMICS OF INDUSTRIAL BATCH DRYERS OF FRUITS

ABSTRACT An industrial batch-type, tray air dryer constructed for drying of several fruits, was investigated. Momentum, heat and mass transfer regarding both gaseous and solid phases was simulated using computational fluid dynamics. A mathematical model of the dryer for predicting the turbulent, three-dimensional transfer phenomena inside the industrial batch dryer equipment was developed and analyzed. The model consists of the full set of partial differential equations that describe the conservation of mass, momentum and heat inside the dryer. The standard k-e model was used to describe turbulence in addition to the governing conservation equations. The simulated profiles of flow field, temperature and humidity of the air phase revealed a lack of spatial homogeneity of air conditions above the product. The situation was found to greatly influence the distribution of material moisture content of the dried product for the various stages of drying. The investigation was carried out for the representative ca.
Carbon, oxygen and silicon impurities in gallium arsenide

The concentrations of carbon, oxygen and silicon, together with boron, aluminium, sulphur and potassium, in various samples of bulk gallium arsenide have been determined by spark source mass spectrometry (SSMS) calibrated by independent chemical methods. Hall effect measurements and localised vibrational mode (LVM) infrared absorption measurements have been made on the same samples. It is inferred that the carbon atoms which show LVM absorption are located on arsenic lattice sites and act as acceptors. Calibrations for the LVM lines for CAS, SiGa, AlGa and BGa have been obtained. All samples examined contained a very low concentration of oxygen in the range (1-4)*1015 cm-3. Carbon concentrations of up to 1017 cm-3 were measured in deliberately doped material, while other crystals contained levels of 5*1015 cm-3 or lower.
MOVEMENT OF SURFACE AND DEEP‐PLACED PHOSPHORUS IN A SANDY LOAM SOIL IN RELATION TO INITIAL SOIL WETNESS, AMOUNT OF WATER APPLIED, AND EVAPORATION POTENTIALS

In laboratory studies we investigated the effect of initial soil water content and amount of water applied on the movement of surface (0 to 2 cm) and deep-placed (8 to 10 cm) P, under different potential evaporation rates (2.2 and 7.5 mm/d PE), in a sandy loam (Typic Ustochrept) soil. We applied phosphorus as diammonium hydrogen orthophosphate at the rate of 300 ppm P labeled with 10 μCi 32P/g P. The distribution of P and water in soil columns was examined immediately after infiltration of water and after 15 d of redistribution, with and without evaporation. Initial soil wetness affected P displacement by affecting the time needed to leach the soil. Phosphorus mobility increased with the amount of water applied, but the P front lagged behind the water front. Increasing rates of evaporation did not affect the total depth of P penetration, but did affect the distribution of P in the displaced zone. Phosphorus peaks shifted upward, and their number increased from one under no-evaporation to two under evaporation conditions. The effect of PE was more pronounced-on the displacement of surface-placed P than on the deep-placed P. Even under higher PE, deep-placed P was better distributed in subsoil than surface-placed P, which showed a tendency to accumulate in the surface soil layers.
The properties of a micro-reactor for the study of the unimolecular decomposition of large molecules

A micro-reactor system (approximately 0.5–1 mm inner diameter by 2–3 cm in length) coupled with photoionization mass spectrometry and matrix isolation/infrared spectroscopy diagnostics is described. Short residence time flow reactors (roughly ≤ 100 μs) combined with suitable diagnostic tools have the potential to allow observation of unimolecular decomposition processes with minimum interference from secondary reactions. However, achieving the short residence times desired requires very small micro-reactors that are difficult to characterise experimentally because of their size. In this article the benefits of using these micro-reactors are presented along with some details of the systems employed. This is followed by some general flow considerations and then some simple analyses to illustrate particular features of the flow. Finally, computational fluid dynamics simulations are used to explore the flow and chemical behaviour of the reactors in detail. Some findings include: (1) The reactor operates in the laminar domain. (2) Heating and large pressure differences across the reactor result in a compressible flow that chokes (meaning the velocity reaches the sonic condition) at the reactor exit. (3) When helium is the carrier gas, under some circumstances there is slip at the boundaries near the downstream end of the reactor that reduces the pressure drop and heat transfer rate; this effect must be accounted for in the simulations. (4) Because the initial reactant concentration is held to less than 0.1%, secondary reactions are minimised. (5) Although the fluid dynamical residence time from entrance to exit ranges from 25 to 150 μs, in practice the period over which reactions take place is much shorter. In essence, there is a ‘sweet spot’ within the reactor where most reactions take place. In summary, the micro-reactor, which has been used for many years to generate radicals or study unimolecular decomposition chemical mechanisms, can be used to extract kinetic information by comparing simulations and measurements of reactant and product concentrations at the reactor exit.
PASTEURISATION OF TOMATO JUICE BY HIGH HYDROSTATIC PRESSURE TREATMENT OR BY ITS COMBINATION WITH ESSENTIAL OILS

Laboratory batches of fresh tomato juices were treated in several experimental trials by high hydrostatic pressure alone or in combination with various concentrations of oregano, thyme or dill seed oils. Lactic acid bacteria formed the dominating component of the spoilage microbiota during post-processing storage at 15 °C causing spoilage of the untreated samples within 4 days. One tenth of a percent oregano or thyme oils at least doubled the microbiological shelf life, while their respective concentrations of 0.5% alone, or 400 MPa 5-20 min high hydrostatic pressure treatment alone resulted in microbial stability for at least two weeks. Two hundred MPa for 10 min resulted only in an approx. 3 days delay of spoilage, whereas 0.1% thyme oil increased the efficiency of this moderate UHP-treatment, resulting in a microbiologically stable product for at least 3 weeks at the storage temperature applied.
Cellular distribution of coniferin in differentiating xylem of Chamaecyparis obtusa as revealed by Raman microscopy

Abstract Cellular distribution of coniferin in differentiating xylem of Japanese cypress (Chamaecyparis obtusa) was analyzed by Raman microscopy. Small blocks were collected from differentiating xylem, frozen, cut on their surface with a sliding microtome, and then freeze-dried. Scanning electron microscopy showed numerous needle-like deposits in the tracheid lumina from the beginning of the S1 layer formation to the S2 layer-forming stage. The Raman spectrum of the deposits in the tracheid lumen was similar to that of coniferin. The presence of coniferin in a water extract from differentiating xylem was confirmed by matrix-assisted laser desorption/ionization time-of-flight mass spectroscopy and 1H- and 13C-nuclear magnetic resonance spectra. Differential Raman spectra taken from samples before and after washing with water and dehydration in an ethanol showed that developing secondary walls contained coniferin during the S2 layer-forming stage and also after S3 layer formation. In contrast, coniferin was detected in the cell corner middle lamella during the S2 layer-forming stage, and the differential spectra were different from that of coniferin after S3 layer formation. The differential spectrum in this stage was similar to that of a dehydrogenation polymer of coniferyl alcohol prepared by the “zulauf” method (bulk polymerization). These results suggest that free lignin oligomers of the type bulk polymerizate might exist in the cell corner middle lamella during the S3 layer-forming stage and can be removed from specimens during washing and dehydration. The results can be interpreted in a way that no such oligomer exists in the secondary wall during the same stage owing to endwise addition of monolignols (in analogy to a “zutropf” polymerization).
Meta‐analysis of grass ley response to phosphorus fertilization in Finland

Studies have shown that yield responses of grass leys to phosphorus (P) fertilization vary considerably and initial soil test P (STP) does not always predict such variation. To identify the sources of variation in dry-matter (DM) yield responses to P, we used a meta-analysis to review quantitatively 38 Finnish field experiments on various soil types and growth conditions and to develop yield-response models. The major sources of variation in the yield responses to annually applied P were soil type, soil acidity (for organic soils), initial STP and control yields fertilized with nitrogen (N) and potassium (K). According to Mitscherlich-type exponential models, the maximum yield increases due to P fertilization in the low-STP class were 18% over the control on mineral soils and 28% on organic soils. However, only about 40% of the variation in yield could be attributed to annual fertilizer P applications. Control yields explained about 25% of variation in yield responses to P fertilization, and P addition became less efficient with increasing control yields, which were associated with rising N rates. While applied P leads to infrequent or small yield responses on mineral soils, other practices to increase grass yields should be prioritized, including optimal N fertilization. On moderately acidic organic soils that show clearly lower P responses than do similar but less acidic soils, liming should be the first step to increase yields. Moreover, the models derived in this work indicate that revising P fertilizer recommendations in Finland would avoid unnecessary application at non-responsive STP levels.
Measurements of Activation Cross Sections on Spallation Reactions for 59Co and natCu at Incident Neutron Energies of 40 to 120 MeV

In our previous work, we have measured the neutron spallation cross sections of 12C and 209Bi in the 20-to 150-MeV energy range. Here in this succeeding study, the neutron activation cross sections on spallation reactions for 59Co and natCu have been measured in the quasi-monoenergetic p-7Li neutron fields in the 40-to 120-MeV energy range which have been established at two cyclotron facilities of Takasaki Research Establishment of Japan Atomic Energy Research institute (TIARA) and the Institute of Physical and Chemical Research (RIKEN). The neutron spectrum has been measured with the TOF (Time of Flight) method using an organic liquid scintillator, and the absolute value of peak neutron fluence has been determined from the proton recoil counter telescope at TIARA and the activation method of lithium target at RIKEN. In this study, the following seventeen neutron activation cross section data are reported which produce 56Mn, 54Mn, 52Mn, 58Co, 57Co, 56Co, 55Co, 59Fe from 59Co reactions and 56Mn, 59Fe, 60Co.
Peculiaridades no tratamento da cardiopatia isquêmica no idoso

Considering that the world's population average age is increasing and the proportions of those over the age of 80, the fastest growing population worldwide, new approaches to health care and treatment will be necessary. Due to the development of new drugs and by means of transluminal coronary angioplasty or coronary artery bypass graft, many elderly patients had their lives prolonged and their quality of life improved. We carried out a bibliography review to search for evidence to support the best treatment choice according to the clinical manifestation of the patient.
Changes in capillary filling do not influence inspiratory-induced vasoconstrictive episodes

Deep inspiration leads to sympathetically mediated vasoconstriction at the fingertip. This so-called inspiratory gasp response (IGR) is usually assessed by laser Doppler fluxmetry (LDF) and provides interesting information on the activity of the sympathetic nervous system. In this study we investigated if simple maneuvers which affect microcirculation have an effect on the IGR. For this we detected IGR with LDF in rest, after elevation of the arm to lower capillary filling, after venous congestion to increase capillary filling, and after heating up in warm water to induce vasodilation. Capillary filling was monitored with the Erlangen Microlightguide Spectrophotometer (EMPHO) by determination of the relative hemoglobin concentration. We found that IGR was not affected by microcirculatory starting conditions. Therefore, we conclude that diagnostic results of the IGR are not influenced by different capillary filling levels.
The photodissociation and chemistry of interstellar CO

Recent work on the vacuum UV absorption spectrum of CO to the description of the photodissociation of interstellar CO and its principal isotopic varieties is discussed. The effects of line broadening, self-shielding, shielding by H and H2, and isotope-selective shielding are examined as functions of depth into interstellar clouds. The photodissociation rates of the isotopic species are larger than that of (C-12)O inside the clouds by up to one to two orders of magnitude. A simple approximation to the attenuation by line absorption is given in tabular form. Computed abundances of CO and related species C and C+ are presented for a variety of interstellar clouds ranging from diffuse clouds to dense photodissociation regions. Several series of models of translucent clouds are presented which illustrate how the CO abundance increases rapidly with total cloud thickness. The variations of the isotopic abundances with depth and their sensitivity to temperature and total cloud thickness are explored in detail.
Local hybrid functionals

We present a novel approach for constructing hybrid functionals by using a local mix of regular density functional theory (DFT) exchange and exact Hartree–Fock (HF) exchange. This local hybrid approach is computationally feasible for a wide range of molecules. In this work, the local mix of HF and DFT exchange is driven by the ratio of τW=|∇ρ|2/8ρ, the Weizsacker kinetic energy density, with τ, the exact kinetic energy density. This particular choice of local mix yields 100% of exact exchange in one-electron regions. Dissociation energy curves, binding energies, and equilibrium geometries for two-center, three-electron symmetric radical cations can be modeled accurately using this scheme. We also report encouraging results for reaction energy barriers, and somewhat disappointing atomization energies for the small G2 set.
Influence of pH on Initial Concentration Effect of Arsenate Adsorption on TiO2 Surfaces: Thermodynamic, DFT, and EXAFS Interpretations

Under the same thermodynamic condition where the total mass of arsenate was fixed, when the initial arsenate was added to TiO2 suspension by multiple batches, adsorption isotherms declined as the multi-batch increased, which was termed initial concentration (C0) effect. The extent of C0 effect decreased gradually as pH decreased from 7.0 to 5.5. Extended X-ray absorption fine structure analysis of 1-batch and 3-batch isotherm samples showed that the relative proportion of bidentate binuclear (BB) and monodentate mononuclear (MM) complex was rarely affected by pH change from 5.5 to 7.0, indicating that the dependence of C0 effect on pH was not due to inner-sphere chemiadsorption. The influence of pH on adsorption was simulated by density functional theory through changing the number of H+ in model clusters. Calculation of adsorption energy showed that BB surface complex was the most thermodynamically favorable mode (−244.5 kJ mol−1) at low pH, but MM surface complex was the most thermodynamically favorable.
Rapid Report

Single skeletal muscle fibres from rat and cane toad were mechanically skinned and stimulated either electrically by initiating action potentials in the sealed transverse (t‐) tubular system or by ion substitution causing depolarisation of the t‐system to pre‐determined levels. Depression of mitochondrial ATP‐producing function with three diverse mitochondrial function antagonists (azide: 1–10 mm; oligomycin 1 μg ml−1 and carbonyl cyanide 4‐trifluoromethoxyphenylhydrazone (FCCP) 1 μm), under conditions in which the cytosolic ATP was maintained high and constant, invariably reduced the excitability of rat fibres but had no obvious effect on the excitability of toad fibres, where mitochondria are less abundant and differently located. The reduction in excitability linked to mitochondria in rat fibres appears to be caused by depolarisation of the sealed t‐system membrane. These observations suggest that mitochondria can regulate the functional state of mammalian muscle cells and have important implications for understanding how the balance between ATP utilisation and ATP production is regulated at the cellular level in general and in mammalian skeletal muscle fibres in particular.