Miracle-dz/UniFAR-FTUs huggingface dataset:
Vibrational Spectroscopy of Fe(OH)2 at High Pressure: Behavior of the O-H Bond

Infrared and Raman spectra of Fe(OH){sub 2}, ''white rust'', were measured between 7 GPa and 21 GPa at ambient temperature. The frequency of the infrared-active A{sub 2u} and of the Raman-active A1g stretching modes of the O-H group decrease linearly with pressure with slopes of -1.3 {+-} 0.1 cm{sup -1}/GPa and -4.9 {+-} 0.2 cm{sup -1}/GPa, respectively. The peak widths of both the infrared-active and Raman-active modes increase non-linearly with pressure, with a discontinuous increase of in broadening between 10 and 12.5 GPa. The overall broadening of the A{sub 2u} and of the A{sub 1g} stretching modes is approximately four-fold in the examined pressure range. The results of this spectroscopic study are compatible with the trends observed in recent neutron diffraction studies in the isostructural Co(OH){sub 2}. Progressive pressure-induced H disordering could be a viable model to interpret both the broadening of the OH stretching mode and the changes in oxidation state of Fe recently observed by Moessbauer spectroscopy.
Limitations to GC-MS Determination of Sulfur-Containing Polycyclic Aromatic Compounds in Geochemical, Petroleum, and Environmental Investigations

A liquid chromatographic separation of polycyclic aromatic sulfur heterocycles (PASHs) from the polycyclic aromatic hydrocarbons (PAHs) is recommended to avoid interferences from the PAHs to ensure that the PASH determination is reliable when gas chromatography with mass-selective detection is employed. Examples are included that show that this separation also allows the PAHs to be analyzed correctly without interference of the PASHs. Sulfur aromatic compounds are frequently determined in geochemical investigations of crude oils, source rocks, and environmental samples and are used as markers for many properties of petroleum such as indicators for source rocks (carbonate vs siliciclastic) and maturity. Some interferences discussed here have been described previously, but the extent and consequences of them seem not to have found as much attention in practical work as would be expected. The step suggested involves a fast separation on a Pd(II)-containing stationary phase that allows the PASHs to be collected in a separate fraction that can be analyzed without interferences using any gas chromatographic detector. Examples are shown based on an Egyptian crude oil and standard reference material SRM 1580 shale oil.
Sensitive ESR Determination of Intracellular Oxidative Stress by Using Acyl-Protected Hydroxylamines as New Spin Reagents.

Several acyl-protected hydroxylamines were synthesized as new spin reagents for ESR measurements of intracellular oxidative stress. These compounds were stable non-radical compounds, but were easily deprotected with esterase to yield hydroxylamines, which were oxidized by oxidants to yield ESR- detectable nitroxide radical. Using an acyl-protected hydroxylamine, a highly sensitive ESR determination procedure was successfully conducted to analyze oxidative stress in human leukocytes.
Unconventional Transitions of Poly(N-isopropylacrylamide) upon Heating in the Presence of Multiple Noncovalent Interactions

The reversible coil-to-globule transition of poly(N-isopropylacrylamide) in aqueous solution is a tenet of the physics of polymers. However, most of the studies have been limited on the transition induced only by the variation of hydrogen bonds. How and what the coil structure will develop into are unclear in the presence of other noncovalent bindings besides hydrogen bonds. Here we introduce noncovalent bindings of anion–dipole into poly(N-isopropylacrylamide) aqueous system besides hydrogen bonds and hydrophobic interactions and first have observed that the variant temperature responses of hydrogen bonds and anion–dipole bindings could make the coil structure of poly(N-isopropylacrylamide) unconventionally restructure into micelles, nanorods, vesicles, etc., but not only globule-like structure.
Anatase TiO2 Single Crystals Exposed with High-Reactive {111} Facets Toward Efficient H2 Evolution

In this study, for the first time, {111} facet exposed anatase TiO2 single crystals are prepared via both F– and ammonia as the capping reagents. In comparison with the most investigated {001}, {010}, and {101} facets for anatase TiO2, the density functional theory (DFT) calculations predict that {111} facet owns a much higher surface energy of 1.61 J/m2, which is partially attributed to the large percentage of undercoordinated Ti atoms and O atoms existed on the {111} surface. These undercoordinated atoms can act as active sites in the photoreaction. Experimentally, it is revealed that this material exhibits the superior electronic band structure which can produce more reductive electrons in the photocatalytic reaction than those of the TiO2 samples exposed with majority {010}, {101}, and {001} facets. More importantly, we demonstrate that this material is an excellent photocatalyst with much higher photocatalytic activity (405.2 μmol h–1), about 5, 9, and 13 times that of the TiO2 sample exposed with do.
NMR study of pyrochlore lattice antiferromagnet, melanothallite Cu2OCl2

The melanothallite Cu2OCl2 is a new example of pyrochlore-like antiferromagnet, which is composed of 3d transition metal electrons. We performed Cu- and Cl-NMR experiments on powder samples of Cu2OCl2 below transition temperature TN = 70 K and we observed six resonant peaks of Cu nuclei, which are composed of three symmetric peaks corresponding to 63Cu and three corresponding to 65Cu. The Cu nuclei feel the strong hyperfine fields because of ordered magnetic moments and the electric field gradients. We determined the spin structure by analyzing the Cu-NMR spectra. The melanothallite has an all-in-all-out spin structure. The spin lattice relaxation rates T1−1 of Cu- and Cl-NMR in the ordered phase are proportional to the temperature; This suggests that although long-range ordering occurs at rather high temperature, the large spin fluctuations caused by the geometrical frustration still remain.
Hereditary Diffuse Leukoencephalopathy with Axonal Spheroids (HDLS)

Hereditary diffuse leukoencephalopathy with axonal spheroids は，常染色体優性遺伝性の白質脳症である．神経病理学的に広範な軸索，髄鞘の変性・脱落と軸索腫大を特徴とする．臨床的には前頭葉症状を主体とする若年性認知症を呈する．本症の原因遺伝子としてCSF1 受容体遺伝子が同定されたことにより，生前の確定診断例が増え，本症の臨床像，画像所見に関する知見が飛躍的に集積しつつある．
Kinetics of moisture loss and fat absorption during frying for different varieties of plantain

This study compares the behaviour of four varieties of green plantain at their initial stage of maturity during the frying process. A variety traditionally used for the manufacture of thin plantain chips (Dominico Harton commun) and three other varieties found in Latin America (Bouroukou, Bluggoe and FHIA 21) were used. The varieties were characterised by measuring initial moisture content, total sugar content, reducing sugar content, starch content and apparent density. Moisture loss and fat uptake kinetics during frying were assessed at different temperatures (145, 165 and 185°C). With all four varieties, the time required to produce a final moisture content of 40 g kg−1 (wb) was about 90 s at 165°C and 185°C. Use of a lower temperature (145°C) extended the processing time to 150 s. On the other hand, temperature had very little effect on fat content, which proved to be essentially determined by the variety of plantain. Fat content for final water content levels of 40 g kg−1 (wb) ranged from 300 g kg−1 (wb) for Bouroukou to 450 g kg−1 (wb) for Bluggoe regardless of the processing temperature. © 1999 Society of Chemical Industry
Ionic Liquids Confined in a Realistic Activated Carbon Model: A Molecular Simulation Study

Classical molecular dynamics simulations were performed to study the structure and dynamics of the ionic liquid (IL) [emim+][NTf2–] inside a slit graphitic nanopore and a realistic model of a coconut shell activated carbon (CSAC), which was generated using a reverse Monte Carlo protocol and matches the experimental radial distribution function from the real adsorbent. The CSAC model material consists of semigraphitic carbon sheets with different sizes and shapes, which form irregularly connected pores of roughly rectangular shape. In general, the ions inside the CSAC model material form layers parallel to the walls, as observed for the IL inside slit pores; however, the distribution of pore sizes and the complex pore geometry of the CSAC model materials cause the density profiles and the orientation of the ions to depart significantly from the uniform behavior observed for these properties of the IL inside slit pores. The presence of interconnected pores with a distribution of sizes in the CSAC model mate.
The effect of the diphenylamino side group on the reduction of the molecular interaction between polyurethane copolymer chains

Polyurethane (PU) with a diphenylamino side group is tested for low temperature flexibility at −30°C and compared with a linear PU without the diphenylamino side group. The PU is composed of 4,4′-methylenebis(phenylisocyanate) (MDI), poly(tetramethyleneglycol) (PTMG), 1,4-butanediol (BD), and the diphenylamino group that is grafted to PU chains by a second MDI. The mechanical and shape memory properties of these two types of PU, which differ in the PTMG and the diphenylamino group content, are compared. In the best case, a 306% increase in the maximum stress compared with the linear polymer is attained with a little decrease in the strain. Shape recovery at 45°C increases to 94% and remains ∼90% after four cyclic tests. Low temperature flexibility can be improved by increasing the diphenylamino content. The PU with a diphenylamino side group demonstrates the low temperature flexibility at −30°C, whereas the linear PU must be warmed to room temperature to attain the same degree of flexibility. The exceptional low temperature flexibility is analyzed and is discussed together with the experimental data. © 2012 Wiley Periodicals, Inc. J. Appl. Polym. Sci., 2013
Evaluation of the Lecturers and Students Views about CoursebookClasses at Yıldız Technical University School of Foreign Languages Basic English Department

The aim of this study is to evaluate prep class students’ and lecturers’ views on Coursebook classes at Yıldız Technical University, School of Foreign Languages, Basic English Department using Delphi Technique. The study group consisted of 27 lecturers who were teaching Coursebook classes in prep classes and 36 students in the academic year 2011-2012. Data were collected in two rounds of Delphi Technique. In the first Delphi questionnaire, participants were given a questionnaire including open-ended questions. Using the data gained from the first Delphi questionnaire, the second Delphi questionnaire was developed and given to the participants. The data gained from the second questionnaire were analyzed through frequency and percentage. The findings indicated that lecturers and students generally had negative ideas about Coursebook Classes at prep school.
Multicomponent Steady State Modeling of Concentration Polarization Including Adsorption during Nanofiltration of a Textile Effluent

Steady state modeling of nanofiltration of a textile effluent was carried out. The model comprised of three distinct parts. Film theory was used to account for the solute transport outside the membrane surface within the mass transfer boundary layer. An osmotic pressure model and a solution-diffusion model were used to quantify the solvent and solute flux through the porous membrane. The osmotic pressure model was modified by incorporating adsorption of dyes onto the membrane surface. The system had three components, namely, Cibacron Black and Cibacron Red and the salt as sodium chloride. The model had three parameters, namely, solute permeability of two dyes and sodium chloride through the membrane. These parameters were estimated by comparing the calculated and experimental data of permeate flux and permeate concentration. It was observed that membrane hydraulic resistance and the resistance due to concentration boundary layer were more significant. The calculated permeate flux was within ±20% of the experimental data. Values of resistance due to adsorption of dyes onto the membrane surface were calculated to be about 2 to 3% of total resistance and of those due to concentration boundary layer were about 47%.
Analysis of the Ripple Current in a 5 kW Polymer Electrolyte Membrane Fuel Cell Stack

Polymer electrolyte fuel cell systems are increasingly being used in applications requiring an inverter to convert the direct current (DC) output of the stack to an alternating current (AC). These inverters, and other time‐varying inputs to the stack such as the anode feed pressure, cause deviations from the average stack current, or ripple currents, which are undesirable for reasons of performance and durability. A dynamic fuel cell model has been developed and validated against experimental data for a 5 kW fuel cell stack, examining in detail the ripple current behaviour. It was shown that the ripple currents exceed the 2% maximum recommended value, and may lead to long‐term degradation of the fuel cell stack.
A Transparent, Flexible, Low‐Temperature, and Solution‐Processible Graphene Composite Electrode

The synthesis and preparation of a new type of graphene composite material suitable for spin‐coating into conductive, transparent, and flexible thin film electrodes in ambient conditions is reported here for the first time. Solution‐processible graphene with diameter up to 50 μm is synthesized by surfactant‐assisted exfoliation of graphite oxide and in situ chemical reduction in a large quantity. Spin‐coating the mixing solution of surfactant‐functionalized graphene and PEDOT:PSS yields the graphene composite electrode (GCE) without the need for high temperature annealing, chemical vapor deposition, or any additional transfer‐printing process. The conductivity and transparency of GCE are at the same level as those of an indium tin oxide (ITO) electrode. Importantly, it exhibits high stability (both mechanical and electrical) in bending tests of at least 1000 cycles. The performance of organic light‐emitting diodes based on a GCE anode is comparable, if not superior, to that of OLEDs made with an ITO anode.
Preparation of Fe/N Co-Doped TiO2 Powders by Mild Hydrothermal Method

Yellow colored anatase Fe/N co-doped TiO2 powders have been successfully synthesized by one step hydrothermal method at a lower temperature. The grain size was about 10 nm and the specific surface area of the powders ranged from 160 to 166 m2/g. The light absorption of Fe/N co-doped TiO2 powders was enhanced in the visible light region of 400~500 nm and a new absorption peak at about 470 nm appeared when the Fe/Ti ratio exceeded 0.5%. The visible light photoactivity of Fe/N co-doped TiO2 powders has been greatly improved than that of un-doped TiO2 powders under visible light irradiation.
Identification of paramagnetic AsGa and optical EL2 centers in semi‐insulating gallium arsenide

After a brief recall of our main results obtained during a recent theoretical cluster calculation on anion antisite‐related defects in GaAs, we discuss the consequences of their resonance parameters. Experimentally, we perform a detailed analysis of the electron paramagnetic resonance data in plastically deformed undoped and Cr‐doped semi‐insulating materials in conjunction with simultaneous EL2° optical absorption measurements. Combining theoretical calculations and experimental results, we are able to identify the ‘‘As+Ga’’ spectrum as a superposition of spectra ascribed to the isolated As+Ga and to its binary and ternary vacancy complexes, whereas the ternary complex AsGaVGaVAs only is believed to be the probable configuration for EL2.
Water-soluble phthalocyanine complexes of Ga(III) and In(III) in the photodynamic inactivation of pathogenic fungus

Phthalocyanines of gallium(III) and indium(III) (GaPc1 and InPc1) bearing four methylpyridyloxy groups on the periphery of the phthalocyanine ring were synthesized. The both phthalocyanines were obtained with a good solubility in water solutions, which make them suitable for application in the Photodynamic therapy (PDT). The absorbance in the Uv-vis region of the complexes is typical for MPc with a highly intensive maximum in the far red spectra (681 nm - 697 nm for GaPc1 and for InPc1, both in DMSO). The fluorescence maxima are red shifted (691 nm/716 nm). The fluorescence quantum yields of the both complexes are lower than that for the unsubstituted MPcs with values of 0.25 for GaPc1 and much lower for InPc1 (0.012), which suggested a quenching from the substituents. The photochemical properties of singlet oxygen generation show quenching curves of "Furane" test with a 1O2 formation that increase significantly in the presence of the heavy atoms such as Ga(III) and especially In(III). Photodynamic efficacy against C. albicans in planktonic media was evaluated with a high photodynamic effect for GaPc1 at low concentrations (0.5 μM, - 3 μM) at mild irradiation parameters (30-60 J cm-2 and 50 mW cm-2). The inactivation of the fungus cells with InPc1 was insignificant even at strong treatment conditions (6.8 μM; 60 J cm-2). The water-soluble phthalocyanine complexes of Ga(III) and In (III) were compared to the recently studied by us water-soluble Zn(II)-phthalocyanine, which was shown to have a high potential for photodynamic inactivation of variety pathogenic bacterial strains.
Aspects of Protein Reaction Dynamics: Deviations from Simple Behavior

Proteins are complex systems so that their reactions may have characteristics not often observed in small molecules. Two common aspects of small molecule reactions are an exponential time dependence and Arrhenius-like temperature dependence. This review shows that corresponding behavior is not always observed in reactions involving proteins. Bond-making and bond-breaking reactions, as well as conformational changes, which do not involve chemical bonds, are discussed. As examples of bond making, bond breaking reactions, enzyme catalysis by triosephosphate isomerase and ligand binding by myoglobin are considered. Several reactions involving conformational changes are described. They include aromatic side chain rotations, loop/lid opening and closing motions, quaternary structural changes in hemoglobin, and protein folding. In some of these cases, deviations from simple small molecule behavior have been observed, but it is evident that more information is needed for a complete understanding. The protein fold.
Chloride Nutrition of Strawberries Grown on Peat Bags

Abstract Plants of the short-day strawberry (Fragaria × ana-nassa Duch. ‘Elsanta’) were grown on peat bags with four rates of chloride in the nutrient solution (0.5, 1.0, 1.5, and 2.0 mmol/1). Chloride application had no effect on pollen germination, fruit malformation, or fruit taste. Yield and fruit size were reduced at 2 mmol/liter Cl in the nutrient solution without plants showing any toxicity symptoms. The results indicate that the chloride concentration in the nutrient solution necessary for satisfactory growth and fruit quality of ‘Elsanta’ grown on peat bags appears to be very low.
Effect of nitrogen fertiliser on the nitrate contents of field vegetables grown in Britain

The nitrate and percentage organic nitrogen contents of 14 vegetable and two arable crops were measured after they had been grown with different levels of N-fertiliser. Foliage crops always contained substantial quantities of nitrate which increased with increase in the rate of N-fertiliser application. Grain of legumes and cereals, storage roots of carrots, parsnips and sugar beet, and onion bulbs and leeks contained no detectable amounts of nitrate even when N-fertiliser application rates were very high. Storage roots of red beet, swede and white turnip contained more than 3 mg NON g−1 dry weight when grown with exceptionally high levels of fertiliser-N but contained very little when grown with the optimum amount of fertiliser-N or less. An equation was developed that linked NON to percentage organic-N for those parts of plants that could accumulate nitrate. It gave good fits to the data from seven crop species grown at a range of different levels of N-nutrition. It is estimated from the foregoing data and a survey of household food consumption that the average British person consumes about 60 mg NON week−1 in field vegetables. If N-fertilisers were withheld consumption would be about 30 mg and if excess were applied it would be about 120 mg NON week−1.
Phospholipid crystalline clusters induced by adsorption of novel amphiphilic triblock copolymers to monolayers

The molecular arrangement in mixed monolayers resulting from the adsorption of the novel water soluble amphiphilic triblock copolymers of poly(glycerol monomethacrylate) and poly(propylene oxide) (PGMA-b-PPO-b-PGMA) to phospholipid monolayer films has been investigated at the air-water interface. All measurements were performed at an intermediate initial surface pressure (10.2 mN m−1) of the acyl chain perdeuterated phospholipids dipalmitoylphosphatidylcholine (DPPC-d62) or dimyristoylphosphatidylcholine (DMPC-d54), and at a bulk (PGMA14)2-PPO34 concentration of 8 µM, which is well below its critical micelle concentration. Brewster Angle Microscopy (BAM) images show that in spite of the different physical state of the DPPC-d62 compared to the DMPC-d54 monolayers, at longer equilibration times an optically homogenous mixed monolayer is obtained in both cases. The conformation of the lipid acyl chains was monitored, simultaneously with BAM imaging, through the frequency of the perdeuterated methylene symmetric νs(CD2) stretching band by infrared reflection absorption spectroscopy (IRRAS). It shows that the conformational order brought about by the copolymer adsorption is preserved even after the domains formed initially have completely disappeared and a homogeneous lipid-polymer mixed monolayer has been obtained. Based on these results it is concluded that a mixed monolayer consisting of clusters of lipid molecules, having a substantial conformational order of their lipid acyl chains (i.e., a larger population of trans conformers) and sizes in the mesoscopic to nanoscopic range, surrounded by a network of block copolymer chains is formed.
Hot carrier solar cells operating under practical conditions

We theoretically investigated the features of hot carrier solar cells, from which photogenerated carriers are extracted before they are completely thermalized. There are three channels of energy dissipation from photogenerated carriers that lowers the conversion efficiency: thermalization in the absorber, emission from the absorber, and thermodynamically unavoidable heat flux to the ambient. The emission increases with increasing carrier density in the absorber, whereas the heat flux decreases. Previous calculations of the conversion efficiency have been carried out under the supposition of no thermalization of carriers. In this case, the dominant process of energy dissipation is the emission, like conventional solar cells represented by the Shockley and Queisser formula. In practice, the carriers should be extracted to external circuits immediately after photogeneration because they are partially thermalized. This restriction leads to a much smaller carrier density and consequently more significant energ.
Perzeption in virtueller Realität als Aggregat von Visualisierung und Interaktion

Die vorliegende Arbeit belegt, dass sich das varianzanalytische Design mit Messwiederholung zur vergleichenden Untersuchung verschiedener Anzeigesysteme und Interaktionstechniken eignet. Daruber hinaus eroffnet das forschungsmethodische Instrument die Aufnahme weiterer Variablen, von denen ein Einfluss auf Performanz, sense of resence, usability sowie auf weitere abhangige Variablen im Kontext virtueller Umgebungen zu erwarten ist. Weiterhin sind die Reliabilitaten der Fragebogen als zufrieden stellend und gut einzuordnen, wonach sich der Einsatz der Instrumente empfiehlt, wenngleich umfassende Studien zur Validitat noch ausstehen.