Miracle-dz/UniFAR-FTUs huggingface dataset:
Studies on Hot Gas H₂S Removal Sorbents in Fixed-Bed Reactors at High Temperatures

Experimental and theoretical studies in the field of fuel gas desulfurization at high temperatures are presented. The performance of different oxides as sorbents for high temperature H2S removal is evaluated. A fixed-bed microreactor was used for this purpose. Basically, streams containing different H2S concentrations were passed through the reactor and the outlet H2S concentration was measured as a function of time. Comparisons between observed and theoretical maximum conversion values are used as a measure of sorbent H2S removal efficiencies. Most of the work was devoted to study zinc oxide and vanadium oxide, but other sorbents were also investigated. ZnO was studied because of its high equilibrium constant for sulfidation. High surface alumina-supported ZnO and high surface bulk ZnO were tested. Alumina-supported ZnO proved to have a smaller desulfurization capacity than bulk ZnO. In the case of V2O5, chemisorption of H2S on reduced vanadium oxide, rather than bulk sulfide formation, was found to be the mechanism of sulfur removal. Adsorption-desorption measurements were carried out in this case to investigate the behavior of the sorbent. The regeneration step, which restores the oxide by means of oxidation of the spent sulfide, was also studied in detail. The rate of ZnS oxidation was measured using a thermogravimetric analyzer. For the range of temperatures 650-700°C, the rate of reaction was consistent with Langmuir kinetics. The activation energy and the free energy of oxygen chemisorption were determined. An undesirable side reaction during oxidative regeneration is sulfate formation. The kinetics of this reaction was also investigated by thermogravimetric measurements. Theoretical studies dealing with reaction and diffusion processes in pellets and fixed-bed reactors were conducted, to a large extent motivated by the need to describe desulfurization processes. One chapter is devoted to a survey of exact and approximate solutions for an isothermal fixed-bed gas-solid reactor. Approximate analytical solutions to a class of models of reaction and diffusion inside sorbent pellets are presented next. The last chapter is devoted to a traveling wave solution describing reaction fronts inside non-isothermal fixed-bed reactors. This provides a good analytical approach for the prediction of conditions for the formation of zinc sulfate during the regeneration of ZnS.
Arsenic and heavy metal accumulation by Athyrium yokoscense from contaminated soils

Abstract Athyrium yokoscense, a type of fern that grows vigorously in mining areas in Japan, is well known as a Cd hyperaccumulator as well as a Cu, Pb and Zn tolerant plant. However, no information is available on As accumulation of A. yokoscense, although it often grows on soils containing high levels of both heavy metals and As. In this study, young ferns collected from a mine area were grown in media containing As-spiked soils or mine soil in a greenhouse for 21 weeks. Athyrium yokosense was highly tolerant to arsenate and survived in soils containing up to 500 mg As (V) kg−1. The addition of 100 mg As (V) kg−1 resulted in the highest fern biomass (1.95 g plant−1) among As-spiked soils. Although the As concentration of the fern was lower than other As hyperaccumulators, such as Pteris vittata, A. yokoscense could hyperaccumulate As in mature and old fronds. Arsenic was accumulated most efficiently in old fronds (922 mg kg−1) in the media containing 5 mg As (III) kg−1. Moreover, higher As accumulation was found in the roots of the ferns, with a range from 506 to 2,192 mg kg−1. In addition, in the mine soil with elevated concentrations of As and heavy metals, A. yokoscense not only hyperaccumulated As (242 mg As kg−1 in old fronds), but also accumulated Cd, Pb, Cu and Zn at concentrations much higher than those reported for other terrestrial plants. Athyrium yokoscense accumulated Cd mostly in fronds in high concentrations, up to 1095 mg kg−1, while it accumulated Cu, Zn and Pb mainly in the roots and the concentrations were 375, 2040 and 1165 mg kg−1, respectively.
Principles and Applications of Anion Order in Solid Oxynitrides

Metal oxynitrides are emerging materials that may combine the advantages of oxides and nitrides. Anion order is important for controlling and tuning properties, and neutron diffraction provides good O/N contrast for experimental determinations of local or long-range O/N order in solids. Differences between oxide and nitride in charge, size, and covalent bonding are the important factors that drive anion order. An important example is the robust partial anion order in SrMO2N (M = Nb, Ta) and related oxynitride perovskites driven by covalency that results in disordered zigzag MN chains which segregate into planes within the perovskite lattice. This leads to unusual subextensive scaling of entropy, described as “open order”. Local anion order is important to optical materials. Size mismatch between host and dopant cations leads to local O/N clustering that tunes photoluminescence shifts systematically in M1.95Eu0. 05Si5–xAlxN8–xOx phosphors, leading to a red shift when the M = Ba and Sr host cations are large.
Investigation of the Working Parameters of a Single Magnetron of a Multiple Ion Cluster Source: Determination of the Relative Influence of the Parameters on the Size and Density of Nanoparticles

Multiple Ion Cluster Source (MICS) is the new optimized route of a standard technique based on a sputtering gas aggregation source, the Ion Cluster Source. The single magnetron used in the standard Ion Cluster Source is replaced by three magnetrons inside the aggregation zone, and they are controlled individually in order to fabricate nanoparticles with the desired and tunable chemical composition. Apart from the working parameters of each magnetron, it is also reported that the relation between the working parameters of individual magnetrons is of prime importance for the control of both the size and density of the nanoparticles. The influences of fluxes of the sputtering gas applied to each magnetron, the total gas flux in the aggregation zone, the position in the aggregation zone of Ag magnetron, and the relative position of the magnetrons in the aggregation zone have been studied through the operation of one of the magnetrons loaded with a silver target.
Nature of the Catalytic Centers of Porphyrin-Based Electrocatalysts for the ORR: A Correlation of Kinetic Current Density with the Site Density of Fe−N4 Centers

In this work, it has been shown that structural changes of an as-prepared catalyst enable the assignment of the catalytic centers responsible for the direct and indirect oxygen reduction reaction, respectively, of porphyrin-based electrocatalysts. An iron porphyrin (FeTMPPCl)-based catalyst as well as a catalyst based on H2TMPP were prepared using the so-called foaming agent technique (FAT). The obtained iron catalyst was used as a generic material for the post-treatments. Structural changes were analyzed by 57Fe Mossbauer spectroscopy. The catalytic activity toward the oxygen reduction reaction (ORR) was determined using rotating (ring) disc electrode (R(R)DE) experiments. The catalysts exhibit a variation in the iron content between 2.9 and 4.5 wt % caused by the post-treatments. It has been found that the Mossbauer spectra of all catalysts can be fitted assuming two different ferrous Fe−N4 centers, a CFeN2 center (Fe2+, S = 2) and an Fe3C center (Fe0). After the intensities found in the Mossbauer spect.
Differing effects of particle size and shape in the infrared and Raman spectra of kaolinite

Infrared (IR) spectra of well-ordered kaolinites generally show four OH-stretching frequencies, near 3697, 3670, 3652 and 3620 cm (super -1) . Raman spectra of the same kaolinites mostly show an additional band near 3686 cm (super -1) , which, in the coarsely crystalline Keokuk kaolinite, largely replaces the 3695 cm (super -1) band. It is shown that the 3686 cm (super -1) band can be ascribed to a transverse optical crystal vibration involving the in-phase stretching vibration of the three inner-surface hydroxyl groups in the unit-cell. Raman exciting radiation, commonly of wavelength near 500 nm, can excite this crystal vibration in crystals of comparable and greater thickness. Infrared studies are usually made on clay-size (
Advancing liquid contact line on visco-elastic gel substrates: stick-slip vs. continuous motions

We studied the dynamics of water sessile droplets advancing on hydrophobic and visco-elastic poly(styrene-butadiene-styrene)(SBS)–paraffin gel substrates at various inflation rates. During the advancing process, the droplet contact line exhibits three different regimes of motions. When the contact line advances at a high velocity, it moves continuously with a constant contact angle. As the contact line slows down, it starts a stick-slip motion: the contact line is pinned at a certain position and then suddenly slips forward. With further decrease of the velocity, the contact line stops the stick-slip motion and continuously advances again. The observed threshold values for the transitions of the contact line motions (continuous–stick-slip–continuous) indicate that the rheology of the gel drastically affects the dynamics of liquid on its surface. We suggest that on visco-elastic gels, the moving contact line exhibits both aspects of wetting on elastic solids and wetting on viscous liquids depending on the characteristic frequency of the gel surface deformation. At an intermediate regime, the stick-slip motion of the contact line appears. We also propose a simple geometrical model in the stick-slip regime which allows us to relate the jumps of the droplet radius to the jumps of the apparent contact angle.
ON LOCAL DENSITY SCHEMES

This paper summarizes recent results how to obtain approximate one-electron potentials describing exchange and correlation which depend on the local electron density. Following the lines given by Hohenberg, Kohn and Sham explicit results are given in two versions of the theory; one to describe ground state properties and one for excitation energies. The extension to spin polarized systems is discussed and some new results are presented. The paper also summarizes recent results about the linear response properties and comments on the role of the non-locality of the self-energy.
Evolution of thermal conductivity on CAC concrete at high temperatures and during thermal fatigue tests

Heat transfer plays an important role when concrete works at high temperatures. For many applications, it is important to evaluate the effect of heat transfer on concrete to predict the thermo-mechanical response. Inside concrete, the dominant mechanism of heat transfer is conduction, and the main parameter involved is thermal conductivity. Heat transfer may play also a relevant role when spalling occurs. In this paper, the evolution of thermal conductivity of concrete with temperature has been studied for different concrete types up to 600oC. The effect of cooling and thermal gradients are followed. Results indicate that during the first heating, thermal conductivity decreases in several steps with temperature, first due to pore free water loss and second after dehydration up to 300oC. The mass loss and the temperature gradients are also affected. Thermal gradients play a role in the risk of concrete spalling. When cooling, thermal conductivity recovered almost the same value at 300°C. Repetitive thermal cycles do not modify the thermal performance of concrete.
Improved quality characteristics of Sangak bread by response surface optimisation of farinograph and extensograph traits of doughs formulated with fenugreek gum.

Fenugreek gum (FG) was evaluated as a potential material for the improvement of dough farinographic and extensographic characteristics and quality of an Iranian flat bread ‘Sangak’ in terms of moisture content (MC), loaf volume, textural, colour, and sensorial attributes. Response surface methodology-central composite rotatable design was used to optimise the effects of FG content and leavening time on the dough water absorption (WA), development time (DDT), stability time (ST), softening degree (SFD), resistance to extension (R50), extensibility (E), and R/E values. The significant second-order polynomial regression equations with high R2 (>0.888) were successfully fitted for all responses as function of independent variables. However, the quadratic and interaction effects were of independent variables shown to be non-significant on the R/E. The dough formulated with 5.5% w/w FG and leavened for 2.61 h yielded to the maximum WA (63.69%), DDT (2.85 min), ST (6.88 min), and E (284.58 mm) values, minimum SF.
Modelling atomic scale radiation damage processes and effects in metals

Abstract Primary knock-on atoms (PKAs) that recoil under collision from energetic atomic particles such as neutrons or ions are the principal source of radiation damage effects in metals. At high enough recoil energy (greater than ~ 1 keV), a PKA creates a cascade of atomic displacements, which are the origin of the self-interstitial and vacancy defects that give rise to property changes. The time and length scales of the cascade process are of picosecond and nanometre order, respectively, and are ideally suited to atomic scale computer simulations such as molecular dynamics. This method has been used extensively to investigate displacement cascades in metals. The paper reviews recent progress in this field. It includes results dealing with the effect of PKA energy on defect formation in various metals. It is shown that in addition to data on the number of defects produced, computer simulation can provide quantitative information on the distribution of defects created in clusters. This was not available from earlier models and so the nature of the primary damage state is now much clearer. Molecular dynamics is also being used to reveal the nature of the motion and interaction of defects and their clusters, and to simulate dislocation-obstacle interactions. This detailed atomic level information about the stability, motion, and interaction of defects will lead to the successful development of multiscale models to describe the evolution of radiation damage microstructure and its impact on material performance. The place of atomic scale modelling in the multiscale problem of radiation damage is discussed.
Flooding effects on soil phenol oxidase activity and phenol release during rice straw decomposition

Phenol oxidase (Pox) plays a key role in soil C cycle and its presence may affect soil C mineralization during crop residue decomposition. To examine soil dynamics and relationships between Pox, phenols, Fe2+, and C mineralization, we designed a 53-d laboratory experiment, conducted with and without rice straw addition and under non-flooded and flooded conditions. The results demonstrate that rice straw can indeed decompose faster under flooded conditions. The addition of rice straw significantly increased soil Pox activity (up to 15-fold), but only under flooded conditions. Rice straw application increased alkali extractable phenol (AEP) concentration by 129% at day 4. However, flooded conditions reduced soil AEP by 61% and 49% at day 53 with and without rice straw application, respectively. Phenol oxidase activity was positively correlated with dissolved organic C and Fe2+, while negatively related to AEP, which itself was positively correlated with C mineralization (i.e. ,C O 2 emission rates). Also, all relationships between soil Pox, AEP, Fe2+, and C were stronger under flooded conditions. We therefore conclude that flooded conditions in paddy soil may promote straw decomposition as a result of the stimulation of Pox activity and phenol decomposition.
Programmable responsive shaping behavior induced by visible multi-dimensional gradients of magnetic nanoparticles

Herein, we report a new ‘programmable’ responsive shaping behavior induced by the visible multi-dimensional gradient of magnetic nanoparticles (MNP): the materials exhibit different local curvatures and a sequence of responsive shapes during the responsive process; the sequence and the local curvature are accurately defined by ‘programmed instructions’—MNP gradients in the materials.
Phytochemical and antibacterial activities of crude leaf and root extracts of Clitoria ternatea varieties (Fabaceae)

Medicinal Plants are rich source of therapeutic compounds that have tremendous applications in pharmaceutical industry. Clitoria has three varieties Clitoria ternatea L. Var. ternatea Hook. F. (white), Clitoria ternatea L. Var. ternatea Hook. F. (Blue) and Clitoria ternatea L. Var. Pleniflora Fantz. (Blue var), Clitoria is an attractive perennial climber with conspicuous blue or white flowers. Preliminary phytochemical analysis for Carbohydrates, starch, chlorophyll, alkaloids, total phenolics, total flavonoids, tannins, steroides were made by following standard procedures. Our study also showed that the leaf and root extracts of three Clitoria ternatea varieties have some of the factors that may influence the sensitivity of the tested bacteria (E.coli).
First-principles calculations of bismuth induced changes in the band structure of dilute Ga–V–Bi and In–V–Bi alloys: chemical trends versus experimental data

Bi-induced changes in the band structure of Ga–V–Bi and In–V–Bi alloys are calculated within the density functional theory (DFT) for alloys with Bi ≤3.7% and the observed chemical trends are discussed in the context of the virtual crystal approximation (VCA) and the valence band anticrossing (VBAC) model. It is clearly shown that the incorporation of Bi atoms into III–V host modifies both the conduction band (CB) and the valence band (VB). The obtained shifts of bands in GaP1−xBix, GaAs1−xBix, GaSb1−xBix, InP1−xBix, InAs1−xBix, and InSb1−xBix are respectively, 15, −29, −16, −27, −15, and −10 meV/%Bi for CB, 82, 62, 16, 79, 45, and 16 meV/%Bi for VB, and −17, −3, −2, −8, −6, and 14 meV/%Bi for spin–orbit split off band. The Bi-induced reduction of the band gap is very consistent with the available experimental data. The chemical trends observed in our calculations as well as in experimental data are very clear: in a sequence of alloys from III–P–Bi to III–Sb–Bi the Bi-induced changes in the band structure weaken. For dilute GaSb1−xBix and InSb1−xBix alloys the band structure modification, in the first approximation, can be described within the VCA, while for Ga–V–Bi and In–V–Bi alloys with V = As or P another phenomenological approach is needed to predict the Bi-induced changes in their band structure. We have found that a combination of the VCA with the VBAC model, which is widely applied for highly mismatched alloys, is suitable for this purpose. The chemical trends for III–V–Bi alloys observed in our DFT calculations are also exhibited by the coupling parameter C BiM , ? > which describes the magnitude of interaction between Bi-induced levels and VB states in the VBAC model. This coupling parameter monotonously decreases along the sequence of alloys from III–P–Bi to III–Sb–Bi.
Polyphenol Composition and in Vitro Antioxidant Activity of Prunus Amygdalus as Affected by Sprouting

The presence of natural antioxidant in plants is well known. Plant phenolics constitute one of the major groups of components that act as primary antioxidant free radical terminators. This paper reports for the first time the change in the antioxidative activity of methanolic extract of Prunus amygdalus as a result of sprouting. The amounts of total phenolics in the solvent extracts (methanol extract) were determined spectrometrically. From the analyses, methanolic extract of the peel/skin only had the highest total phenolic content (193 μg GA/1000 μg extract) and antioxidant activity (37%) using DPPH method. Increasing the concentration of the extracts resulted in increased antioxidant power for the extracts. Finally, a relationship was observed between the antioxidant potential and total phenolic levels of the extract of Prunus amygdalus.
MUNGBEAN RESPONSE TO TILLAGE SYSTEMS AND PHOSPHORUS MANAGEMENT UNDER MOISTURE STRESS CONDITION

A field experiment on the response of mungbean (Vigna radiata L. Wilczek) to tillage systems (reduced and conventional) and phosphorus management under rainfed condition was conducted at New Developmental Farm of NWFP Agricultural University, Peshawar during summer 2005. Combined analysis of the data indicated that reduced tillage produced higher number of branches (3.8), pods plant−1 (17), number of grains pod−1 (9.0), 1000 grain weight (47.34 g), while higher plants m−2 (31), biological yield (2992 kg ha−1) and grain yields (663 kg ha−1) and number of plants at harvest (281200 ha−1) were obtained from conventional tillage system. Phosphorus applied at the rate of 40 kg P2O5 ha−1 significantly increased plant heights (57 cm), number of branches (4.1) and pods plant−1 (19), number of grains pod−1 (10), 1000 grain weight (48.42 g), biological (3197 kg ha−1) and grain yields (684 kg ha−1). Placement application method of phosphorus had significantly greater number of branches plant−1 (3.8), number of pods plant−1 (17), and number of grains pod−1 (9.0), 1000 grain weight (47.39 g), biological (2797 kg ha−1) and grain yield (610 kg ha−1), respectively. The interaction between tillage (T) and method of application (M) showed that highest number of pods plant−1 (18), and number of branches plant−1 (3.9) were recorded in plots of reduced tillage system in which placement method of P2O5 application was used. The interaction between methods of application (M) and P levels showed that greater number of pods (20), biological (3368 kg ha−1), and grain yield (718 kg ha−1) were obtained when 40 kg P2O5 ha−1 was applied by placement application method.
Why Use Facebook? A Uses & Gratifications Study of Generation X in the UK

This paper explores the use of the social networking site, Facebook, by the Generation X cohort (those born 1966-1980 inclusive) currently living in the United Kingdom (identified as a somewhat under-studied group to date). Utilising a ‘Uses & Gratifications Theory’ and ‘(Media) Dependency Theory’ approach and the quantitative empirical data collection method of an extensive online ‘self-fill’ questionnaire, a total of 233 individuals from this cohort voluntarily provided the sought-after information, with data collected during early September 2018. An expanded version of Denis McQuail, Jay G. Blumler and J.R. Brown’s 1972 media gratifications groups/descriptors is proposed and used for this paper’s analysis of results (see section 6.2.4) while a new single media term,‘online collaborative network’, is recommended by the author as an alternative to current myriad of ‘social media’, ‘social networking [site]’ and ‘collaborative media’ all used for the likes of Facebook (see section 9.2.2). Key project results suggest that the UK Generation X cohort spend an average of 75 minutes per day using Facebook; that the most-utilised access method is via a mobile phone (89.7%); that the top two ‘uses’ of the social network are both passive ones (‘Scrolling through the homepage News Feed’ and ‘Spending time viewing Photos/Videos uploaded by others’) and that the top three gratifications obtained from Facebook use are ‘Contact with Friends’, ‘Contact with Family’ and (to) ‘Pass Time’. Additionally, results provide an interesting and potentially shocking overview of exclusive dependency upon Facebook for the satisfaction of particular media needs, including the maintenance of contact with certain friends (87.6%) and certain family members (61.4%) and, worryingly, as an only source of news (15%).