Miracle-dz/UniFAR-FTUs huggingface dataset:
SPECIFIC FEATURES OF 1D AND 2D DOMAIN PATTERN STABILITY RECORDED IN STRONTIUM-BARRIUM NIOBATE BY ATOMIC FORCE MICROSCOPE

ABSTRACT The specific features of recording and stability of microdomains and regular 1D and 2D domain patterns recorded with applying of DC field to the AFM tip in SBN crystals were discussed. Agreement of the domain dynamics, their decay kinetics and hysteresis loops obtained at microscopic scale with ones observed at the macroscopic level were found. The drastic dependence of stability on domain pattern topology was observed. Namely, at identical exposure conditions of recording, increase of stability from individual domains to 1D patterns and to domain “chessboards” were found.
Properties of 19.2% efficiency ZnO/CdS/CuInGaSe2 thin‐film solar cells

We report the growth and characterization of record‐efficiency ZnO/CdS/CuInGaSe2 thin‐film solar cells. Conversion efficiencies exceeding 19% have been achieved for the first time, and this result indicates that the 20% goal is within reach. Details of the experimental procedures are provided, and material and device characterization data are presented. Published in 2003 by John Wiley & Sons, Ltd.
Effect of Calcareous Soil on Photosynthesis Rate, Mineral Nutrition, and Source‐Sink Ratio of Table Grape

Abstract Vitis vinifera L. cv Aurora grafted on S.O. 4 (medium lime‐tolerance) rootstock was grown in pot with a high‐carbonate‐soil and a low‐carbonate‐soil. The aim of the trial was to check soil effect on some physiological features such as leaf chlorophyll (Chl) concentration and gas exchange, whole‐canopy gas exchange, mineral nutrition, dry matter partitioning, and technological grape parameters. Measurements for whole‐canopy gas exchange were taken using a custom‐built, flow‐through whole‐canopy gas exchange system set up to run continuous, automated, and simultaneous net carbon exchange rate (NCER) readings of four canopies. The most significant findings were: (a) high‐carbonate‐soil decreased leaf and whole canopy photosynthesis, grape yield, and total dry matter production; (b) high‐carbonate‐soil increased the distribution share of dry matter in the trunk and roots, as compared to the low‐carbonate‐soil, and decreased the share of dry matter in the clusters; and (c) lime‐stress conditions affected mineral nutrition, especially P and K concentrations, which were depressed in most of the organs.
On the Structure of Hydrogen Diffusion Flames with Reduced Kinetic Mechanisms

Abstract Structure of hydrogen/air diffusion flames has been analyzed by adopting a stagnant diffusion layer as a model problem. Starting from a twelve-step hydrogen oxidation mechanism, a two-step reduced mechanism has been deduced by applying appropriate steady-state and partial equilibrium assumptions. Various flame structures have been identified depending on the strain rate which affects the relative rate of the recombination and branching reactions. In the small strain rates, all the radicals can be assumed in steady-state that a one-step reduced mechanism can describe the flame structure in which the branching and recombination reactions occur simultaneously in a thin reaction zone. Radical profiles and their relative ratios have been derived and the results agree well with the numerical calculations In the moderate strain rates, the steady-state assumption for the hydrogen radical breaks down that the two-step mechanism should be used. The flame has a structure of a thin branching zone imbedded in.
Analysis of dissociation process for gas hydrates by molecular dynamics simulation

The dissociation processes of methane and carbon dioxide hydrates were investigated by molecular dynamics simulation. The simulations were performed with 368 water molecules and 64 gas molecules using NPT ensembles. The TraPPE (single-site) and 5-site models were adopted for methane molecules. The EPM2 (3-site) and SPC/E models were used for carbon dioxide and water molecules, respectively. The simulations were carried out at 270 K and 5.0 MPa for hydrate stabilisation. Then, temperature was increased up to 370 K. The temperature increasing rates were 0.1–20 TK/s. The gas hydrates dissociated during increasing temperature or at 370 K. The potential models of methane molecule did not much influence the dissociation process of methane hydrate. The mechanisms of dissociation process were analysed with the coordination numbers and mean square displacements. It was found that the water cages break down first, then the gas molecules escape from the water cages. The methane hydrate was more stable than the carbon dioxide hydrate at the calculated conditions.
Photoresponsive Molecularly Imprinted Hydrogels for the Photoregulated Release and Uptake of Pharmaceuticals in the Aqueous Media

A water-soluble azobenzene-containing functional monomer 4-[(4-methacryloyloxy)phenylazo] benzenesulfonic acid (MAPASA) was developed for the fabrication of a photoresponsive molecularly imprinted hydrogel material that can function in the biocompatible aqueous media. Cross-linking the functional monomer with various bisacrylamide and bismethacrylamide cross-linkers produced polyacrylamide hydrogels with enough optical transparency in the aqueous media for spectroscopic characterization and measurements. Paracetamol, (N-(4-hydroxyphenyl)acetamide), a common analgesic and antipyretic drug, was adopted as the molecular template for the imprinting. Reorientation of the hydrated sulfonated azobenzene chromophores in the course of their trans−cis photoisomerization was found to be sterically demanding. When incorporated into the relatively confined and rigid hydrogel environment generated by the most commonly adopted polyacrylamide cross-linker, N,N′-methylenebisacrylamide (1-C), these chromophores were not ab.
A Mechanistic Model of a Passive Autocatalytic Hydrogen Recombiner

A passive autocatalytic hydrogen recombiner (PAR) is a self-starting device, without operator action or external power input, installed in nuclear power plants to remove hydrogen from the containment building of a nuclear reactor. A new mechanistic model of PAR has been presented and validated by experimental data and results of Computational Fluid Dynamics (CFD) simulations. The model allows to quickly and accurately predict gas temperature and composition, catalyst temperature and hydrogen recombination rate. It is assumed in the model that an exothermic recombination reaction of hydrogen and oxygen proceeds at the catalyst surface only, while processes of heat and mass transport occur by assisted natural and forced convection in non-isothermal and laminar gas flow conditions in vertical channels between catalyst plates. The model accounts for heat radiation from a hot catalyst surface and has no adjustable parameters. It can be combined with an equation of chimney draft and become a useful engineering tool for selection and optimisation of catalytic recombiner geometry.
Analysis of a simulated moving bed operation for three-fraction separations (3F-SMB)

A three-fraction simulated moving bed (3F-SMB) unit for separating feed mixtures into three fractions is presented. Criteria for the selection of the flow rate ratios in the four sections of the unit under linear chromatographic conditions are developed. These criteria translate into a region of complete three-fraction separation in the (m2, m3) plane. The performance of the 3F-SMB unit is investigated through detailed simulations using as a model system the separation of the four nucleosides: 2‘-deoxyadenosine, 2‘-deoxythymidine, 2‘-deoxyguanosine, and 2‘-deoxycytidine. For nonlinear chromatographic conditions, simulations on the same model system allowed qualitative conclusions on the performance of the 3F-SMB to be drawn. Further, the possibility of using the 3F-SMB unit to implement a cleaning-in-place (CIP) step within a standard SMB is shown and validated through simulations, using as a model system a mixture of two nucleosides and one highly retained impurity.
State Relationships of Laminar Permanently-Blue Opposed-Jet Hydrocarbon-Fueled Diffusion Flames. Appendix D

The structure and state relationships of laminar soot-free (permanently-blue) diffusion flames at various strain rates were studied experimentally using an opposed-jet configuration, motivated by the importance of soot-free hydrocarbon-fueled diffusion flames for many practical applications. Measurements of gas velocities, temperatures and compositions were carried out along the stagnation stream line. Flame conditions studied included propylene- and 1,3-butadiene-fueled opposed-jet diffusion flames having a stoichiometric mixture fractions of 0.7 and strain rates of 60-240 s (exp -1) at normal temperature and pressure. It was found that oxygen leakage to fuel-rich conditions and carbon monoxide leakage to fuel-lean conditions both increased as strain rates increased. Furthermore, increased strain rates caused increased fuel concentrations near the flame sheet, decreased peak gas temperatures, and decreased concentrations of carbon dioxide and water vapor throughout the flames. State relationships for major gas species and gas temperatures for these flames were found to exist over broad ranges of strain rates. In addition, current measurements, as well as previous measurements and predictions of ethylene-fueled permanently-blue diffusion flames, all having a stoichiometric mixture fraction of 0.7, were combined to establish generalized state relationships for permanently-blue diffusion flames for this stoichiometric mixture fraction. The combined measurements and predictions support relatively universal generalized state relationships for N2, CO2, H2O and fuel over a broad range of strain rates and fuel types. State relationships for O2 in the fuel-rich region, and for CO in the fuel-lean region, however, are functions of strain rate and fuel type. State relationships for H2 and temperature exhibit less universality, mainly due to the increased experimental uncertainties for these variables. The existence of state relationships for soot-free hydrocarbon-fueled diffusion flames provides potential for significant computational simplifications for modeling purposes in many instances, allowing for effects of finite-rate chemistry while avoiding time-consuming computations of Arrhenius expressions.
Direct observation of ion exchange in mechanically activated LiH+MgB2 system using ultrahigh field nuclear magnetic resonance spectroscopy

The LiBH4+MgH2 system has great potential for hydrogen vehicle applications. In this study, the reported solid-state hydrogenation system made of LiH+1/2MgB2 has been investigated using ultrahigh field nuclear magnetic resonance spectroscopy. It is found that Mg–Li ion exchange occurs within MgB2 during ball milling to form a compound of (Mg1−xLi2x)B2, which facilitates the formation of LiBH4 in the subsequent hydriding reaction. This discovery offers a scientific foundation for investigating the detailed mechanisms of solid-state hydrogenation and dehydrogenation of the LiBH4+MgH2 system in the future.
New Survey of Electron Impact Cross Sections for Photoelectron and Auroral Electron Energy Loss Calculations

Newly surveyed sets of energy loss cross sections are presented for N2, O2, and O. The work was motivated by a number of new electron energy loss measurements in the late 1980s and early 1990s and recent selected review articles. Each set includes a total ionization cross section and excitation cross sections that correspond to all important non-ionizing energy loss channels for that species. A total cross section for each species is constructed by summing the elastic scattering cross section with the ionization and excitation cross sections. The sum is compared to a measured total cross section obtained from electron transmission experiments. Good agreement is achieved for each of the three species. A loss function is also constructed for each species and compared with the Bethe formula above 100 eV. Good agreement is also achieved in energy loss which is dominated by ion and secondary electron production. Fluxes of photoelectrons and auroral electrons have been calculated for the new sets of energy loss.
Measurement of total cross sections for low energy positron-helium collisions. (Positron backscattering from metal surface)

An efficient method for the conversion of the high energy positrons emitted by Na22 into slow positrons of energy about 1 eV has been developed using the backscattering of positrons from a gold surface coated with magnesium oxide powder. These positrons have been used for the measurement of the total cross section for positron-helium collisions at energies between 2 eV and 20 eV. A preliminary value for the positron-argon cross section at 8 eV is also given.
Desulfurization and Demineralization of Asphaltite Using Combination of Froth Flotation and Aqueous Caustic Leaching

The mineral matter and sulfur, which are present in varying amounts in asphaltites, are a major problem in utilization of asphaltites as a fuel. The effect of leaching asphaltites from Sirnak and Silopi, SE Anatolia, Turkey, with froth flotation following aqueous sodium hydroxide on desulfurization and deashing was investigated. Froth flotation reduced the ash content of asphaltite by 35.8 % and 35.3 %, pyritic sulfur 22.55 % and 8.7 % (wt %) and its volatile matter content by 28.9 % and 28.9 %. The asphaltite flotation yield was 79.1 % and 85.3 %. Never organic sulfur could be removed by froth flotation. The asphaltite concentration obtained from flotation was leached using aqueous sodium hydroxide and its organic sulfur content was reduced by 60.8% and 61.9 %. Hence using combination of the two methods, the total sulfur, ash and volatile matter contents was reduced by 76.4% and 71.4 %, 38.1 % and 38.3 %, 44.1 % and 47.2 %, respectively.
Cost-benefit analysis of waste segregation business in Amnatcharoen Province, Thailand.

The cost-benefit analysis of waste recycling and separating business in Senangkhanikom District, Amnatcharoen Province, Northeastern Thailand was studied. Results showed the Net Present Value (NPV) was 313,502 baht. The Internal Rate Return (IRR) and Payback Period (PB) were 8% and 4.5 years, respectively. Problems and obstacles reports were in the medium level ( = 3.35). It was found that the most problems and obstacles of the business was marketing ( = 4.23). The rest of the problems and obstacles were the lack of technology ( = 3.84) and financial liquidity as well as cash holdings for buying products ( =2.76), respectively. It is recommended that the business could grow its profits and satisfactory investment as well as could help to improve the communities in many aspects such as making money by selling waste materials, reducing pollutants into the environment, and building a better living environment.
A lattice statistical mechanics model of the conformational and sequence spaces of proteins

We develop theory to explore the relationship between the amino acid sequence of a protein and its native structure. A protein is modeled as a specific sequence of H (nonpolar) and P (polar) residues, subject to excluded volume and an HH attraction free energy e. Exhaustive exploration of the full conformational space is computationally possible because molecules are modeled as short chains on a 2D square lattice
The geochemical modelling of emergent life from submarine hydrothermal environments

Hydrothermal systems may have been more widespread in the Hadean due to a greater heat flux. To investigate this possibility, and unravel the mechanism(s) by which the pH of high-temperature vent fluids become acidic and what produces their distinctive black colour, reactions between model seawater and mafic/ultramafic rock were conducted. Results indicated that ancient, medium to high temperature (150-300°C), alkaline hydrothermal fluids would have precipitated carbonates, brucite, and calcite upon re-mixing with cold, slightly alkaline seawater and may have predominated in the Hadean. Acid pH was effected by the loss of magnesium from seawater and calcium loss from mafic rock. Black-smokers were unlikely in the Hadean as the ocean was probably acidic due to high levels of CO2. Water-rock reaction models were constructed to test the possibility that simple amino acids could have been generated in early hydrothermal fluids, and to see how pH and redox conditions affect their distribution (cf. Amend and Shock, 1998). Though concentrations of amino acids produced were negligible, amino acids were stable in low-temperature, alkaline, and reduced hydrothermal fluids and may have concentrated in the colloidal sieve comprising a hydrothermal mound. An extension of the experiment to determine if glycine could be condensed to higher carbon number amino acids (alanine, valine, leucine) under hydrothermal conditions, indicated that condensation may be 'pulled' by a decrease of H2O activity of the fluid. In conclusion, this study improved on previous environmental and reactant constraints by simulating the generation of inorganic prebiotic reactants from the local geochemical hydrothermal environment. Consequently, the quantity of chemical species such as hydrogen and sulfide available for organic synthesis were limited by the local geochemical settings in the model, whereas others have, often admittedly, used reactants in higher concentrations than were probably available when Life emerged.
Modeling of Carbon Dioxide Capture in Fluidized Bed. (Dept. M ( Power ))

Carbon capture and storage (CCS) has been globally gaining popularity as a viable greenhouse gases mitigation strategy throughout the last decade. Calcium looping (CaL) is an emerging technology to capture carbon dioxide from flue gases of fossil fueled power plants exploiting the reversible gas-solid reaction between the carbon dioxide (CO2) and calcium oxide (CaO) to form calcium carbonate (CaCO3) in a fluidized bed. In this work, a dynamic model of a bubbling bed carbonator, the key reactor in the capture process, has been presented. The model incorporate both hydrodynamics and chemical kinetics to provide more reliable predictions. The model Received: (29 September, 2016) accepted: (2 November, 2016) Shady Emad, Mechanical Power Engineering Department, Faculty of Engineering, Mansoura University, El-Mansoura, 35516, Egypt (Email : shadyemad@mans.edu.eg) Ahmed A. Hegazi, Mechanical Power Engineering Department, Faculty of Engineering, Mansoura University, El-Mansoura, 35516, Egypt Salah H. El-Emam, Mechanical Power Engineering Department, Faculty of Engineering, Mansoura University, El-Mansoura, 35516, Egypt Farouk M. Okasha , Mechanical Power Engineering Department, Faculty of Engineering, Mansoura University, El-Mansoura, 35516, Egypt has been validated with experimental data obtained at combustion lab, Mansoura University using a fluidized bed carbonator of 10.5 cm inner diameter as well as a mathematical model found in literature. The key parameters have been investigated to check for system sensitivity. Bed temperature has a non-monotonic effect on CO2 capture efficiency. Maximum CO2 capture efficiency was found to occur around a temperature of 675 °C. Capture efficiency increases with either decreasing fluidization velocity or increasing bed particle size due to enhanced mass transfer and increased residence time. These findings almost accord with published data. Also, the average CO2 capture efficiency was found to increase with increasing static bed height up to a certain limit. Further increase in bed height doesn’t considerably affect the capture efficiency. The proposed model can be used as a design tool that would enable the optimization and commercialization of calcium looping. Modeling of Carbon Dioxide Capture in Fluidized Bed يف نوبركلا ديسكأ يناث لصف ءارجلإ يضاير جذومن عيمملا دهملا Shady Emad, Ahmed A. Hegazi, Salah H. El-Emam and Farouk M. Okasha
The relationship between cupric ion activity and the toxicity of copper to phytoplankton

Culture experiments with the estuarine diatom Thalassiosira pseudonana (clone 3H) in highly chelated seawater media demonstrate that growth rate inhibition and copper content of cells are related to cupric ion activity, and not to total copper concentration. Cupric ion activity was altered independently of total copper concentration by varying the chelator concentration, and the pH. Cellular copper content (moles/ cell) of 3 to 4 day old cultures followed a hyperbolic relation with cupric ion activity: 4.8 X 10• Gou Cu/cell = acu + 10 0.2 where a ou is the cupric ion activity. Copper inhibited growth rate at activities above 3 X 10-u M and growth ceased at values above 5 X 10--0 M; however, the relation between growth rate inhibition and cupric ion activity was not a simple hyperbolic function. In experiments with the estuarine green alga Nannochloris atomus (clone GSB nanno), growth rate inhibition also was related to cupric ion activity with partial growth rate inhibition occuring in the activity range 4 X 10-u to 2 X 10--0 M. Calculated estimates of cupric ion activity in seawater indicate that natural activity levels can be inhibitory to these phytoplankton depending on pH and the degree of copper complexation by natural organic ligands.
Simple synthesis route of mesoporous AlOOH nanofibers to enhance immune responses

A facile method to synthesize mesoporous AlOOH nanofibers using inorganic aluminum salts as the aluminum source and urea as the pore-forming and precipitating agent is reported. The uptake of AlOOH by macrophage-like cells is about 2 times of commercial Alum. The AlOOH adjuvant markedly stimulates the immune responses compared to the commercial Alum adjuvant.
Benchmarking the reliability of QikProp. Correlation between experimental and predicted values

The theoretical prediction power of the software package QikProp was tested. This was achieved by comparing experimentally known results to predicted values. First, simple molecular descriptors for physicochemical properties: octanol-water partition (log P), water solubility (log S), dipole moment, Ionisation Potential (IP) and Electron Affinity (EA) were compared to their experimentally determined counterparts. For all of the descriptors, except EA, a relatively good linear correlation was obtained. Experimentally derived EA values are relatively scarce and often quite inconsistent, which made it difficult to construct a reliable test collection. When compared to values calculated by the Density Functional Theory (DFT) method a reasonable correlation was observed but there is much room for improvement. A clear Gaussian distribution pattern was obtained when a collection of similar to 470 marketed orally bioavailable drug compounds was used to generate the physicochemical properties investigated. The idea was explored whether the prediction power of ADME modules could be tested in a qualitative way, based on broad assumptions, using different classes of marketed drug compounds. It was found that this approach gives one a good idea about which modules deserve further attention for evaluation. In this way it is concluded that cell permeation and the blood - brain barrier modules merit more evaluation work whereas work on the HERG K+ and CNS activity modules was discontinued.