Miracle-dz/UniFAR-FTUs huggingface dataset:
Macro and mesoscale simulations of free convective heat transfer in a cavity at various aspect ratios

In this study, we present the behavior of free convective heat transfer in a rectangular cavity by two entirely different scales of numerical methods, namely a mesoscale and macroscale methods. The cavity is bounded by two vertical isothermal walls kept at different temperatures and by two horizontal perfectly conducting walls. The heat flow simulations were carried out across the two isothermal walls by varying the aspect ratio of cavity with six different values -0.2, 0.5, 1.5, 2.0, 2.5 and 3.0. The macroscale simulations were performed by solving the Navier-Stokes equation using finite difference scheme while the mesoscale simulations were done using lattice Boltzmann method. This study found that the heat transfer mechanism, fluid flow behavior in terms of formation, size and strength of vortex are critically depending on the aspect ratio of the geometry. Numerical results also show excellent agreement between these two scales of simulations.
A study of kinetics and successive sorption/desorption of Zn and Cd uptake onto iron-modified zeolite

Abstract The sorption properties of iron-modified zeolite (IMZ) and the kinetics of zinc and cadmium uptake by the IMZ were investigated by the batch method. Two kinetic stages were observed, fast uptake up to 240 min, followed by slow uptake up to equilibrium. Kinetic results were fitted to the reaction and diffusion kinetic models, which indicated that intra-particle diffusion was the rate-limiting step. The Vermeulen’s approximation model was used to predict the quantity of Zn and Cd ions removed per gram of IMZ. The results of the successive sorption and desorption of Zn and Cd ions, with different electrolyte solutions, showed the best desorption efficiency with sodium salt solutions. Four successive repetitions of the sorption/desorption cycles showed a small difference between the amount of sorbed and desorbed Zn and Cd ions from the second to the fourth cycle. This indicates excellent sorption/regeneration properties of the IMZ.
Identification and fragmentation of hydrolyzed aluminum species by electrospray ionization tandem mass spectrometry

Earlier characterization of some hydrolysis products of AlCl3·6H2O was confirmed by electrospray ionization tandem mass spectrometry with increasing collision energy of projectile ions. At lower collision energies, the aqua ligands were stripped off. At higher energies, two hydroxo groups formed a bridging oxo group with loss of one water molecule. Aluminum complexes could also capture aqua ligands in the collision chamber so long as the parent ion did not fragment, and the fragment ion spectra broadened toward higher m/z values. The chloro ligands were eliminated as hydrochloric acid. The aluminum cores remained highly intact. Copyright © 2004 John Wiley & Sons, Ltd.
In vivo Performance of Osteoactivated Cellulose‐Based Scaffolds in Bony Critical‐Size Defects

Cellulose-based scaffolds osteoactivated with different sodium silicate coatings (pure and bisphosphonate or strontium enriched respectively) can serve as long-term depots for a slow drug-release. Thus they are a promising and cost-saving alternative to the short-lived drug delivery systems of recombinant bone promoting proteins.
Transparent and Photo‐stable ZnO Thin‐film Transistors to Drive an Active Matrix Organic‐Light‐ Emitting‐Diode Display Panel

Photo and electrically stable transparent ZnO thin-ﬁlm transistors for an active matrix organic light emitting diode (AM-OLED) panel are reported. Oxide semiconductor-based thin-ﬁlm transistors (TFTs) have been extensively studied mainly to replace Si-based TFTs in electrical and optical devices. [1–5] Therefore, there have been many reports on oxide-based TFTs: transparent oxide TFTs, [6–10] amorphous oxide TFTs, [11–15] polycrystalline oxide TFTs, [16,17] and even photo-detecting oxide TFTs. [18] In particular, transparent ZnO-TFTs have attracted much attention as display drivers that possess some evident advantages over opaque Si-based TFTs. [19] Transparent TFTs (TTFTs) with a large energy bandgap channel of (cid:1) 3.3eV would transmit a visible light signal to increase the aperture ratio even in the bottom emission OLED display, which could not be anticipated from any conventional opaque TFTs. Well-designed TTFTs would result in important beneﬁts such as longer life time and lower fabrication price of OLEDs or TFT-LCDs. However, since the ZnO-TFTs usually contain defects in the ZnO channel and deep level defects in the channel/dielectric interface that generate unwanted photo-current during light transmission and device operation, [20,21] the very advantages of the transparent ZnO-TFTs have never been fully utilized or demonstrated for display panels, to the best of our limited knowledge. We recently developed an effective fabrication methodology to greatly reduce the number of defects in the channel and interfacial charge trap defects using a low temperature (200 8 C) atomic layer deposition (ALD) for a ZnO
Monte Carlo Calculation of the Primary Radical and Molecular Yields of Liquid Water Radiolysis in the Linear Energy Transfer Range 0.3–6.5 keV/μm: Application to 137Cs Gamma Rays1

Abstract Meesungnoen, J., Benrahmoune, M. , Filali-Mouhim, A. , Mankhetkorn, S. and Jay-Gerin, J-P. Monte Carlo Calculation of the Primary Radical and Molecular Yields of Liquid Water Radiolysis in the Linear Energy Transfer Range 0.3–6.5 keV/μm: Application to 137Cs Gamma Rays. Monte Carlo simulations of the radiolysis of neutral liquid water and 0.4 M H2SO4 aqueous solutions at ambient temperature are used to calculate the variations of the primary radical and molecular yields (at 10–6 s) as a function of linear energy transfer (LET) in the range ∼0.3 to 6.5 keV/μm. The early energy deposition is approximated by considering short (∼20–100 μm) high-energy (∼300–6.6 MeV) proton track segments, over which the LET remains essentially constant. The subsequent nonhomogeneous chemical evolution of the reactive species formed in these tracks is simulated by using the independent reaction times approximation, which has previously been used successfully to model the radiolysis of water under various conditions. The results obtained are in good general agreement with available experimental data over the whole LET range studied. After normalization of our computed yields relative to the standard radical and molecular yields for 60Co γ radiation (average LET ∼0.3 keV/μm), we obtain empirical relationships of the primary radiolytic yields as a function of LET over the LET range studied. Such relationships are of practical interest since they allow us to predict a priori values of the radical and molecular yields for any radiation from the knowledge of the average LET of this radiation only. As an application, we determine the corresponding yields for the case of 137Cs γ radiation. For this purpose, we use the value of ∼0.91 keV/μm for the average LET of 137Cs γ rays, chosen so that our calculated yield G(Fe3+) for ferrous-ion oxidation in air-saturated 0.4 M sulfuric acid reproduces the value of 15.3 molecules/100 eV for this radiation recommended by the International Commission on Radiation Units and Measurements. The uncertainty range on those primary radical and molecular yields are also determined knowing the experimental error (∼2%) for the measured G(Fe3+) value. The following values (expressed in molecules/100 eV) are obtained: (1) for neutral water: Ge–aq = 2.50 ± 0.16, GH· = 0.621 ± 0.019, GH2 = 0.474 ± 0.025, G·OH = 2.67 ± 0.14, GH2O2 = 0.713 ± 0.031, and G–H2O = 4.08 ± 0.22; and (2) for 0.4 M H2SO4 aqueous solutions: GH· = 3.61 ± 0.09, GH2 = 0.420 ± 0.019, G·OH = 2.78 ± 0.12, GH2O2 = 0.839 ± 0.037, and G–H2O = 4.46 ± 0.16. These computed values are found to differ from the standard yields for 60Co γ rays by up to ∼6%.
Dispersions of Engineered Nanoparticles in Physiological Liquids

Increasing production of nanomaterials makes the study of nanoparticles fate in the environment of immediate interest. Nanomaterials are known to radically change their properties when released into the environment. In this work, the ability of nanoparticles to form stable dispersions in physiological solutions has been demonstrated. The dispersions were prepared by mixing nanopowders of zinc (13.58 m2/g), copper (24.66 m2/g), aluminum oxides (54.75 m2/g), and zirconium dioxide (8.10 m2/g) with phosphate buffered saline, an isotonic solution of glucose and artificial lysosomal fluid. With the help of laser diffraction method and transmission electron microscopy it was shown that unstable suspensions (with the dispersoid size of 6.49 μm) and aggregative-stable lyosols (with the particles size of 20.300 nm) were formed in dispersions of nanoparticles in physiological media.
Grafting of High α-Cellulose Pulp Extracted from Sunflower Stalks for Removal of Hg (II) from Aqueous Solution

Dissolving pulp containing 95.5% α-cellulose was extracted from sunflower stalks. The pulped sunflower stalks (PSFS) were used as starting material for grafting with acrylamide (Aam). All factors affecting the grafting reaction were examined. These factors include liquor ratio (LR), ceric ammonium nitrate (CAN) concentration as a catalyst, Aam concentration, as well as reaction time and temperature. The grafted PSFS (GPSFS) samples were characterized by estimation of nitrogen %. The GPSFS was utilized as adsorbent material to remove Hg (II) ions from aqueous solutions. All factors affecting adsorption process were examined. These factors include pH, adsorbent concentration, temperature, and agitation time. The adsorption data show that the maximum adsorption capacity, qe, of Hg (II) onto GPSFS is 625 mg/g. The adsorption data also showed that the adsorption of Hg (II) onto GPSFS obeys Langmuir and Freundlich isotherms.
Growth and solvent production by Clostridium pasteurianum ATCC® 6013™ utilizing biodiesel‐derived crude glycerol as the sole carbon source

The rapidly expanding market for biodiesel is dramatically altering the cost and availability of glycerol, as typical biodiesel production processes generate about 10 wt % glycerol. Biodiesel producers have little financial incentive to purify the crude glycerol, and because it contains methanol, crude glycerol is considered a hazardous waste. Therefore, it is critical that new and innovative processes for managing and utilizing the glycerol co‐product be developed. In the longer term, as supplies continue to increase, glycerol will become a versatile building block chemical for the production of high value compounds within an integrated biorefinery.
Synthesis and Application of Dimeric 1,3,5-Triazine Ethers as Hole-Blocking Materials in Electroluminescent Devices

A series of low molecular weight dimeric 1,3,5-triazine ethers with high glass transition temperatures is synthesized from 2-(4-fluorophenyl)-4,6-diphenyl-1,3,5-triazine and various bisphenols. The thermal and electrochemical properties of these materials are examined using differential scanning calorimetry and cyclic voltammetry, respectively. The glass transition temperatures (Tg) are in the range of 106−144 °C, and all of them have similar thermal stability and show no weight loss up to 380 °C in thermogravimetric measurements. Some of these dimers form stable glasses which do not recrystallize on annealing at or above the Tg. Cyclic voltammetry studies reveal that these compounds undergo reversible reduction between −2.09 and −2.27 V vs ferrocene/ferrocenium as internal standard which correspond to LUMO values between −2.5 and −2.7 eV, respectively. The application of one of these dimeric ethers as a hole-blocking/electron-transport material in organic light-emitting devices is demonstrated.
Effect of Glycols on the Self-Assembly of Amphiphilic Block Copolymers in Water. 1. Phase Diagrams and Structure Identification

The effects of cosolvents such as glycerol, propylene glycol, ethanol, or glucose (referred here as “glycols”) on the phase behavior of a representative poly(ethylene oxide)−poly(propylene oxide)−poly(ethylene oxide) (PEO−PPO−PEO) triblock copolymer (Pluronic P105, (EO)37(PO)58(EO)37) are presented. Regions of lamellar, bicontinuous cubic, hexagonal, and micellar cubic lyotropic liquid crystalline structures (established from small-angle X-ray scattering measurements) have been delineated in the four ternary isothermal (25 °C) PEO−PPO−PEO−water−glycol phase diagrams. Pronounced effects on the concentration range of stability of the different phases were found when the glycol was varied from ethanol (the least polar glycol examined here) to glucose (the most polar). For example, glycerol and glucose swell the hexagonal phase to lower copolymer content, while propylene glycol and ethanol do not show this effect. Our experimental observations are discussed in terms of modification of the system “interfacial .
Study of Proton Transfer Reaction Dynamics in Pyrrole 2-Carboxyldehyde

Photophysical and photochemical dynamics of ground state and excited state proton transfer reaction is reported for Pyrrole 2-Carboxyldehyde (PCL). Steady state absorption and emission measurements are conducted in PCL. The theoretical investigation is done by using different quantum mechanical methods (e.g. Hartree Fock, DFT, MP2, CCSD etc.). The reaction pathway and two dimensional potential energy surfaces are computed in various level of theory. A transition state is also reported in gas phase and reaction filed calculation. It is established that PCL forms different emitting species in different media. A large Stokes shifted emission band, which is attributed to species undergoing excited state intramolecular proton transfer, is observed in hydrocarbon solvent. Intermolecular proton transfer is observed in hydroxylic polar solvent. Experimental observations yield all possible signatures of intramolecular and intermolecular proton transfer in excited state of PCL. The origins of these signatures have been explained successfully using corresponding quantum mechanical theories.
Important sensory attributes affecting consumer acceptance of sorghum porridge in West Africa as related to quality tests

Abstract Studies were conducted in Niger, West Africa to determine the most important sorghum porridge quality parameters that affect consumer acceptance. Consumer sensory evaluation was carried out on 14 sorghum cultivars varying in pericarp colour and endosperm hardness. Laboratory analyses were then conducted to determine the physical and chemical properties of the grain responsible for porridge quality. Porridge texture was evaluated using three different techniques and porridge colour was measured using the Hunter Lab colorimeter. Results were compared with consumer ratings. The textural characteristics of stickiness in the mouth and cohesiveness were found to be the most important sensory attributes, followed by the taste and aroma of the product. Instron slope measurement was the most reliable objective method for predicting consumer response to texture followed by the penetrometer method. The gel consistency test showed some association with consumer rating for porridge texture but had no significant relationship with consumer ratings of porridge texture intensity. A wide range of porridge colour was acceptable to consumers with only brown or dark-coloured porridge being rejected. Consumer rating for porridge colour correlated significantly with Hunter L and ΔE values. Porridge quality was affected by grain hardness, but none of the proximate components (ash, fat, and protein) of the decorticated grains correlated with the texture of the product.
Post-quantum electronic digital signature scheme based on the enhanced form of the hidden discrete logarithm problem

A digital signature scheme based on the computational diﬃculty of the hidden discrete logarithm problem deﬁned in ﬁnite non-commutative associative algebras is proposed. The modiﬁed quaternion algebra and its properties are considered as the algebraic carrier of the introduced post-quantum digital signature scheme. Formulas describing the set of local units associated with a given non-invertible vector of a modiﬁed quaternion algebra are derived
One-pot conversion of CO2 and glycerol to value-added products using propylene oxide as the coupling agent

The effective conversion of carbon dioxide (CO2) and glycerol is an interesting topic in green chemistry. In this work, we studied the simultaneous transformation of CO2 and glycerol to value-added products using propylene oxide (PO) as coupling agent catalyzed by alkali metal halides. The effects of reaction temperature, CO2 pressure, reaction time, amount of catalyst, and PO to glycerol molar ratio on the reaction were investigated. It was discovered that the coupled catalytic reaction could produce glycerol carbonate (GC), propylene glycol (PG) and propylene carbonate (PC) very effectively using KI, an abundant and cheap salt, as the catalyst. The main reasons are that glycerol and PG are not only the reactant and product, respectively, but also act as the effective co-catalysts to promote the key step of the coupled reaction, and the reaction is thermodynamically favorable. This effective and atom economic route to convert glycerol and CO2 simultaneously has great potential application.
Crystallization of (±)-Modafinil in Gel: Access to Form I, Form III, and Twins

Single crystals of (±)-modafinil have been grown in gel medium obtained from the hydrolysis and condensation of tetramethoxysilane (TMOS). Three different crystal morphologies have been highlighted, corresponding to two modifications and a twin. The first polymorphic form was found to match with the known monoclinic form I (P21/a, Z‘ = 2, a = 14.502 A, b = 9.678 A, c = 20.844 A, and β = 110.17°). The determination of the second form allowed us to validate the previously predicted form III (orthorhombic Pna21, Z‘ = 2, a = 14.510 A, b = 9.710 A, c = 19.569 A). The analysis of the twinned bodies and the structural similarities between form I and form III allowed us to identify the twin law: a stacking fault of (001)form I leading to a form III like interface. The analysis of the structures also suggested possible multitwinning.
The Beaufort Gyre Fresh Water Reservoir: State and Variability From Observations

We investigate basin-scale mechanisms regulating anomalies in fresh water content (FWC) in the Beaufort Gyre (BG) of the Arctic Ocean using historical observations and data collected in 2003-2007. Specifically, the mean annual cycle, interannual and decadal FWC variability are explored. The major cause of the large FWC in the BG is the process of Ekman Pumping (EP) due to the Arctic High anticyclonic circulation centered in the BG. The mean seasonal cycle of liquid FWC is a result of interplay between the mechanical (EP) and thermal (ice transformations) factors and has two peaks. One peak occurs around June-July when the sea ice thickness reaches its minimum (maximum ice melt). The second maximum is observed in November – January when wind curl is strongest (maximum EP) and the salt input from the growing ice has not yet reached its maximum. Interannual changes in FWC during 2003-2007 are characterized by a strong positive trend in the region varying by location with a maximum of approximately 170 cm per year in the center of EP influenced region. Decadal FWC variability in the period 1950 – 2000 is dominated by a significant change in the 1990s forced by an atmospheric circulation regime change. The center of maximum FWC shifted to the southeast and appeared to contract in area relative to the pre-1990's climatology. In spite of the areal reduction, the spatially-integrated FWC increased by over 1,000 km relative to climatology.
Simultaneous measurement of thermal diffusivity, heat capacity, and thermal conductivity by Fourier transform thermal analysis

The Fourier analysis of higher-order harmonics of a temperature wave provides a new technique for simultaneous measurement of thermal properties of thin films as a function of frequency under temperature scanning. The mathematical formula for the propagation of a square wave is examined first in comparison with that of a sine wave and the principle of Fourier transform thermal analysis is validated experimentally. Results on thermoplastics are shown and the glass transition and crystallisation are discussed. The features are summarised as follows: it employs a thin high-sensitivity sensor with negligible heat capacity; the actual temperature wave that is propagating in the specimen can be directly observed; the thermal properties of thin film specimens (thickness of the order of micrometres) can be determined nondestructively at a single time measurement. The principle applied to the technique, called Fourier transform thermal analysis', makes it possible to determine simultaneously thermal diffusivity, heat capacity per unit volume, and thermal conductivity as a function of frequency and temperature.
Functionality of the β(1,4) Glycosidic Linkage in Polysaccharides

The equatorial configuration of the β(1,4)-glycosidic bond predestines a stretched chain conformation. These topological characteristics form the basis for laterally aggregated supramolecular structures in the solid state as well as in the concentrated solution regime. Partially substituted derivatives develop water solubility, but the dissolution process stops at a certain colloidal level. The aggregates show structural properties which are best described by a fringed micelle. These objects are built up of laterally aggregated chains forming a stem and have a peripheral shell of dangling chain sections. The striking dynamic properties indicate no segment interpenetration, and the particles lose gradually their shell mobility as the overlap concentration is exceeded.
Amine Extraction of Hydroxycarboxylic Acids. 2. Comparison of Equilibria for Lactic, Malic, and Citric Acids

Lactic, malic, and citric acids are representatives of hydroxycarboxylic acids, and they are also important biotechnological products. Extraction equilibria of these acids in the system water-solution of trialkylamine in mixtures of 1-octanol/n-heptane at temperatures 25, 50, and 75°C have been measured. Mathematical models of diverse complexity are presented, and their goodness of fit is tested and mutually compared. The best fits display the models comprising the formation of three acid-amine complexes and the nonideality of organic phase. In the cases of lactic and malic acids the acid-amine complexes (1,1), (2,1), and (2,2) and in the case of citric acid the complexes (1,1), (1,2), and (2,3) have been included. The incorporation of dissociation in the aqueous phase and of its nonideality has been found to have little effect on the model accuracy. The effects of temperature and solvent composition on the extraction equilibria have been studied, and exponential relations for their prediction have been derived. All the three systems display sensitivity to both temperature and solvent composition. Accordingly the principles of temperature and diluent swings are applicable to the processes of extractive recovery and purification of the acids investigated