Miracle-dz/UniFAR-FTUs huggingface dataset:
LOW-TEMPERATURE EPR STUDY OF RADICAL CATIONS OF 2,5- AND 2,3-DIHYDROFURAN AND THEIR TRANSFORMATIONS IN FREON MATRICES

Using low-temperature EPR spectroscopy, transformations of radical cations of 2,3- and 2,5-dihydrofuran (DHF) radiolytically generated in freon matrices (CFCl2CF2Cl and CF3CCl3) were investigated. In addition, quantum chemical calculations were performed to obtain information on the electronic structure of the transient species observed. The radical cation 2,3-DHF+˙ (a(H)/mT: 4.3(2H), 1.4(2H), 1.5(1H), 0.5(1H)) formed in frozen 2,3-DHF solutions is stable at 77 K. At higher temperatures it transforms into dihydrofuryl radical DHF˙ (a(H)/mT: 3.6(2H), 1.3(2H), 0.2(1H)). The oxygen-centred radical cation 2,5-DHF+˙ (a(H)/mT: 8.4(4H), 0.5(2H)) is rather unstable at 77 K and transforms via a first-order process (half life 2.3 or 4 min, according to the matrix type), which is apparently an intramolecular H-shift, into a transient distonic radical cation 2,4-DHF+˙ (a(H)/mT: 3.9(2H), 4.0(1H), 3.6(1H), 2.3(1H), 0.02(1H)). The latter yields at higher temperatures again the DHF˙ radical. Transformations of the DHF radical cations into the dihydrofuryl radical proceed most likely by ion–molecule reactions, when due to the softening of the matrix diffusion becomes possible. At high DHF concentrations the DHF˙ radical is formed in the case of 2,5-DHF already during irradiation at 77 K and in the case of 2,3-DHF after warming to 95 K. This is explained by the presence of preformed DHF dimer agglomerates favouring deprotonation of the DHF cation (the attached DHF molecule acts as the proton acceptor). The most stable species, the dihydrofuryl radical, finally disappears by a simple bimolecular recombination reaction.
Distributed traffic measurement system with a peer-to-peer architecture

The characteristics of Internet traffic are becoming more and more complex due to the large and growing diversity of applications, the drastic differences in user behaviours and the mobility of users and devices, the complexity of traffic generation and control mechanisms, and the increasing diversity of the link type and quality. In such an environment, it is inevitable that network management tasks will rely heavily on (real-time) traffic measurements. Due to the large amounts of data that need to be processed and stored, measurement platforms have to become more distributed, allowing for scattered storage, replication and efficient retrieval of measurement data, possibly mimicking the peer-to-peer (P2P) paradigm. In this dissertation we describe the specification, development and evaluation of a distributed traffic measurement system with a P2P architecture, which provide network managers with a tool to remotely configure third-party monitoring modules installed at different points of the network in order to perform test measurements. The system can also be used as a large-scale measurement infrastructure in a community-oriented network where Internet users may share some processing power and storage space of their machines to allow other Internet users (e.g. researchers) to perform measurements, to retrieve and share the obtained results. The system is based on a hierarchical overlay network organized in measurement areas. The overlay network is formed by two types of nodes, called probes and super-probes, which perform the measurements and store the measurement results. Super-probes have the specific role of providing connection among measurement areas and manage the exchange of messages between the network and the probes connected to them. The topology of the overlay network can change dynamically, with nodes being inserted and removed on-the-fly, and probes being transformed in superprobes and vice-versa, in response to changes in the available resources. The nodes collect two types of measured data: Light Data Files (LDFs) and Heavy Data Files (HDFs). LDFs store the average round-trip time from each superprobe to every element it is connected to and are replicated in all super-probes, providing a coarse but widely available view of the network status. HDFs contain the results of detailed measurements carried out at the packet or flow level and can be replicated at some nodes of the overlay network. Replications are spread over the overlay network taking into account the resources available at nodes, so as to provide high resilience to failures. Users can configure traffic measurements and search the overlay network for measurement data through the so-called client element. The various tests carried out in the system have shown that it performs correctly and efficiently.
Local density of states of aperiodic polymers using the localized orbitals from an ab initio elongation method

An elongation method, which was already proposed to calculate efficiently the electronic states of aperiodic polymers, is developed to provide the local density of states. Elongation method is carried out by repeating the uniform localization of wave functions with inclusion of the interaction between the cluster and an attacking molecule. At first, we develop this method to the ab initio level. Next, we show that the local density of states (LDOS) is obtained efficiently following the elongation step without treating the whole system directly. The validity of our method is examined via application to a hydrogen molecule cluster by comparing the results with those by the conventional ab initio method for the whole system. This approach makes it possible to investigate the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), and their density of states on each site of a polymer chain, which will provide a novel approach to examine intra‐ and intermolecular reactivities within and between aperiodic polymers.
Enzymatic oxidative polymerization of aminochalcones by use of horseradish peroxidase

The synthesis of six different aminochalcones, 3-(4-aminophenyl)-I-phenyl-2-propen-1-one (3a), 3-(4-aminophenyl)-1 -(4-ethoxyphenyl)-2-propen-1-one (3 b), 3-(4-aminophenyl)-1-(4-fluorophenyl)-2-propen-1-one (3c), 3-(4-aminophenyl)-1-(2,3,4,5,6-pentafluorophenyl)-2-propen-1-one (3 d), 1-(4-aminophenyl)-3-phenyl-2-propen-1-one (4a), 1-(4-aminophenyl)-3-(9-anthryl)-2-propen-1-one (4b), and a complex 3a/2,6-dimethyl-β-cyclodextrin (3e) is described. Enzymatically catalyzed oxidative polymerization in presence of horseradish peroxidase/H 2 O 2 system was observed in case of 3a and 3b. The oligomeric products were characterized by NMR, IR spectroscopy and thermal analysis.
Preparation of Mucoadhesive Microspheres for Nasal Delivery by Spray Drying

In this study the suitability of spray drying as a method for the formulation of mucoadhesive microspheres for nasal delivery was evaluated. The microspheres were produced from mucoadhesive polymers including chitosan salt, hydroxypropylmethylcellulose, hydroxypropylcellulose, sodium alginate and contained levocetirizine dihydrochloride as the model drug. The microspheres formed were evaluated for particle size distribution, drug loading, production yield, in vitro release characteristics and suitability for nasal drug delivery in terms of particle size and release properties. The conditions of the spray dryer were optimized for production yield and particle size.
Time-Resolved Diffuse Optical Spectroscopy: A Differential Absorption Approach

A method is presented for the estimate of spectral changes in the absorption properties of turbid media from time-resolved diffuse optical spectroscopy. The method relies on the hypothesis of constant scattering over the wavelength range of interest, but no limitations come from the sample size and shape as the method is derived directly from the Beer–Lambert law. The effects of a moderate spectral dependence of the scattering properties and of the non-ideal instrument response function were investigated theoretically, and the results were confirmed experimentally, showing that the method can be profitably applied in cases of practical interest.
AEC Global Teamwork: Emergent Work Processes

This ethnographic study reports on emerging work processes and practices observed in the AEC (Architecture/Engineering/Construction) Global Teamwork program, i.e., what people experience when interacting with and through collaboration technologies, why people practice in the way they do, how the practice fits into the environment and changes the work patterns. It presents the experience of two high-performance typical but extreme AEC teamwork cases adopting and adapting to collaboration technologies and how these technologies in practice impact their work processes. The findings illustrate the importance of collaboration technologies in cross-disciplinary, global teamwork. Observations indicate that high performance teams that use the collaboration technologies effectively exhibit collaboration readiness at an early stage and manage to define a “third way” to meet the demands of the cross-disciplinary, multi cultural and geographically distributed AEC workspace. The observations and implications represent the blueprint for yearly innovations and improvements to the design of the AEC Global Teamwork program.
Inferring the Relationships of the Gallina and Pottery Mound Pueblo Populations Using Craniometric and Dental Morphological Biodistance

This article examines the biological relationships of two groups from the precontact Southwestern United States: the Gallina of Northern New Mexico and Pottery Mound Pueblo in the Middle Rio Grande region of New Mexico. These two groups existed at different times and differ considerably in their social conditions and cultural traditions. We examine geographic and temporal structure of relationships by testing an isolation by distance model. We also test whether correlations exist between results from craniometric and dental datasets. Included are individuals from eleven geographic and ancestral linguistic groupings. No correlations exist between the dental and craniometric data, but results for both data types revealed a similar pattern of relationships. The Gallina may have moved to the Middle Rio Grande in the late 1200s AD and the populations from La Plata Highway and Pottery Mound are similar. Our results do not support isolation by temporal or geographic distance models.
Effects of Acidic Properties of FSM-16 on the Catalytic Conversion of 1,2-Propandiol in the Presence and Absence of Hydrogen

We have earlier showed how the catalytic conversion of 1,2-propandiol to propanal using FSM-16 (#16 folded sheets of mesoporous materials) when molded by wet treatment proceeded more favorably than when using FSM-16 molded by pressurization, while no comparison using other typical acidic catalysts and no examination of the acidic properties of FSM-16 was carried out. In the present study, the conversion using FSM-16 molded by wet treatment and pressurization was compared with that obtained by using typical acidic catalysts such as SiW12O40/SiO2 and MCM-41 (#41 of Mobil Composition of Matter) together with amorphous SiO2. Among these catalysts, FSM-16 molded by wet treatment showed the most suitable catalytic activity. In order to examine the effect of the molding procedure for FSM-16 on its structural and acidic properties, FSM-16 molded by both methods was examined using NH3-TPD, in situ FT-IR using NH3 as a probe molecule, and Hammett indicators together with XRD and TEM. According to Zaitsev's rule, the present conversion should afford acetone rather than propanal, which indicates that it would proceed via hydro cracking. Therefore, the conversion of 1,2-propandiol using FSM-16 was also examined in the presence and absence of hydrogen. Furthermore, hydration reactions of 1- and 2-propanol when using FMS-16 were examined. Based on the results obtained from this investigation, it was concluded that the conversion using a more acidic FSM-16 molded by wet treatment proceeded through dehydration rather than through hydro cracking.
Infrared Study of Adsorbed Molecules on Metal Surfaces by Reflection Techniques

The problem of obtaining the infrared spectrum of a molecular monolayer adsorbed on a bulk metal is discussed. The intensity of an infrared absorption band in radiation reflected from the surface is calculated for (a) various optical constants of the adsorbed layer and the metal, (b) various thicknesses of the adsorbed layer, (c) various angles of incidence, and (d) both states of polarization of the incident radiation. The absorption factor for infrared radiation polarized parallel to the plane of incidence typically has a peak at an incident angle of about 88°, where the absorption is 5000 times greater than at normal incidence. The absorption of a thin layer by the reflection technique, at optimum conditions, is calculated to be about 25 times greater than by transmission through the unsupported film at normal incidence.
Computer Simulations of Surfactant Mixtures at the Liquid/Liquid Interface

We performed molecular dynamics simulations on monolayers of surfactant mixtures at the water/carbon tetrachloride interface. The mixture was composed of sodium dodecyl sulfate (SDS) anionic surfactants and molecules that were chosen to be identical to SDS except that the charges were different in order to make them nonionic. Simulations were conducted for different concentrations of the monolayer mixture; i.e., at a fixed surface area we kept the number of SDS molecules constant while the number of the nonionic molecules was increased. Simulations of different SDS/nonionic mixtures show that the location of the surfactants in the interface is determined by the interaction and the charge distribution of the molecules. We also observe that the structure of the two different surfactants in the monolayer is different and is affected by the concentration of the mixture. For a particular SDS/nonionic mixture, the results indicate that the tails of the SDS molecules are less ordered than the tails of the nonion.
Impact of the Icaraí Sewage Outfall in Guanabara Bay, Brazil

The present study aimed to evaluate the water quality of the Icarai Sewage Outfall (ISEO) area. Sampling was conducted during winter and summer, and water samples were analyzed for dissolved oxygen, pH, temperature, salinity, dissolved inorganic nutrients (DIN), seston, particulate organic matter (POM), and pigments. Results showed that the water chemistry of the area suffers temporal and spatial variation. Great variability was also seen in the C:N:P ratios of POM (August, 112:30:1; December, 59:11:1) and in the DIN concentrations. Chlorophyll-a and ammonium concentrations (4.5 µg L-1 - 71.2 µg L-1, and 0.20 µM - 52,6 µM, respectively) characterized the ISEO area as eutrophic. The dispersal of the material was not effective under certain oceanographic conditions.
Erste experimentelle Bestimmung einer thermochemischen Größe einer Seaborgiumverbindung

Nur wenige Atome von Seaborgium (Sg, Element 106), die zu fluchtigem SgO2Cl2 umgesetzt wurden, reichten aus, um die Sublimationsenthalpie dieser Verbindung gaschromatographisch zu bestimmen. Daruber hinaus wurde gezeigt, das Sg in der Gruppe 6 eher mit W verwandt ist als mit Mo.
Combination of an electrochemical pretreatment with a biological oxidation for the mineralization of nonbiodegradable organic dyes: Basic yellow 28 dye

The aim of this article was to examine the feasibility of combining an electrochemical degradation of wastewater containing Basic Yellow 28 (BY28) dye on Pb/PbO2 electrode and a biological treatment. A central composite design (CCD) was used for the screening of the significant operating parameters and the identification of the most relevant interactions. The model equation obtained led to a classification of these parameters based on their level of significance, namely temperature followed by the initial concentration of BY28, the current density and the agitation speed. A significant interaction occurred between the temperature and the initial dye concentration. The second‐order model obtained by CCD led to the following optimal conditions for dye degradation: 50 ≤ T ≤ 60°C, 8.125 ≤ i ≤ 25 mA cm−2, [BY28]0 = 134 mg L−1, and ω = 720 rpm. Under these conditions, the obtained BY28 dye degradation yield was 96%. The (BOD5/COD) ratio increased from 0.076 initially to 0.30 after pretreatment, showing that the electrochemical pretreatment of BY28 dye generate intermediate products, which are at least partially biodegradable.
Sulfur-doping of rutile-titanium dioxide by ion implantation: Photocurrent spectroscopy and first-principles band calculation studies

Sulfur (S)-doped titanium dioxide (TiO2) was synthesized by ion implantation and subsequent thermal annealing. The S ions were implanted into the single crystals of rutile TiO2 at a fluence of 8×1015 ions/cm2. According to the results of Rutherford backscattering spectroscopy and ion channeling analysis, the irradiation damage recovered by annealing at 600 °C in air. In the annealed crystal, the S atoms occupied oxygen sites for form Ti-S bonds, as confirmed by x-ray photoelectron spectroscopy. Compared to the pure TiO2, a photocurrent was observed in the lower-energy regions for the S-doped TiO2. Based on the theoretical analyses by the first-principles band calculations using the full potential linearized augmented plane-wave methods within the generalized gradient approximation, the mixing of the S 3p states with the valence band (VB) was found to contribute to the increasing width of the VB. This leads to the band gap narrowing in the S-doped TiO2. Therefore, the photon-to-carrier conversion was induc.
Electron Tunneling Time Measured by Photoluminescence Excitation Correlation Spectroscopy

The tunneling time for electrons to escape from the lowest quasi-bound state in the quantum wells of GaAs/AlAs/GaAs/AlAs/GaAs double-barrier heterostructures with barriers between 16 Å and 62 Å has been measured at 80 K using photoluminescence excitation correlation spectroscopy. The decay time for samples with barrier thicknesses from 16 Å (≈ 12 ps) to 34 Å (≈ 800 ps) depends exponentially on barrier thickness, in good agreement with calculations of electron tunneling time derived from the energy width of the resonance. Electron and heavy-hole carrier densities are observed to decay at the same rate, in contrast to resonance-width calculations that indicate that heavy-hole tunneling times should be much longer than those for electrons. Reasons for this observation are discussed. Similar measurements in biased structures showing negative differential resistance are described.
Sensitive Enzyme-Linked Immunosorbent Assay for the Mycotoxin Zearalenone in Barley and Job's-Tears

An easy, sensitive, competitive indirect enzyme-linked immunosorbent assay (CI-ELISA) for zearalenone in barley and Job's-tears was established. To improve sensitivity of the assay system for zearalenone, a solid phase antigen was prepared by affinity purification. This assay system uses a purified antigen and specific monoclonal antibodies for zearalenone. Consequently, the detection limit of zearalenone by CI-ELISA was increased to 0.2 ng/mL (equivalent to 10 ng/g in barley and Job's-tears). Zearalenone in barley and Job's-tears samples could be determined in the range of 25-1000 ng/g using method A (methanol-water and dichloromethane extraction) and method B (methanol-water alone) as sample preparation. The average recoveries of zearalenone from barley samples were observed to be 106%o (mean CV, 10.3%) by method A and 98% (mean CV, 7.5%) by method B; also, those of zearalenone from Job's-tears samples were observed to be 96% (mean CV, 9.4%) by method A and 102% (mean CV, 6.5%) by method B. There was little or no difference between method A and method B for the recovery. For the benefit of a facile sample preparation, unknown amounts of zearalenone in barley and Job's-tears samples were assayed by method B. The results obtained by CI-ELISA were closely correlated with those of high-performance liquid chromatography
Evaluation of the Mechanical Resistance of a Powder‐powder Coating by Modulated Dry Feed Particle Size Analysis

Dry powder coating is a powerful method for modifying the surface properties of particles whilst retaining their essential bulk properties. The coating of a host powder by guest particles can be achieved via different means ranging from simple stirring together of the two components, to high energy impact coating in devices such as a Nara Hybridizer or Turbula Mixer. The quality of the powder coating resulting from such methods is an important parameter, which depends both on the force of the mechanical action used, and also the physico‐chemical interactions between the host and guest particles. Here, a method for evaluating the strength of host‐guest interactions based on particle size analysis using a standard Malvern Mastersizer with dry powder feed is presented. Basically, the liberation of small guest particles from host particles can be achieved by increasing the air pressure, and the presence of liberated fine particles mixed with guest particles can be detected from differences in volume and number distributions. Complementary examination is undertaken using an environmental scanning electron microscope (ESEM). This technique has been used to evaluate the interaction strength of a coating of hydrophobic magnesium stearate on a herbal extract (Harpagophytum). It is shown that effective coating can be achieved by three different means: simple stirring, a Turbula Mixer and by using a Nara Hybridizer. The respective strength of the coatings is greater with increasing mechanical force used for the process. The method is proposed as a simple means of evaluating powder‐powder coating processes.
Letter. Identification of randomly interstratified illite/smectite with basal peak widths

Abstract This study formulates the following relationship for identifying randomly interstratified illite/ smectite using the integrated peak widths (β) for the first-order reflections after ethylene-glycolation (EG) and thermal dehydration (TD) treatments: where pi is the proportion of interstratified illite layers. The relationship minimizes the effect of crystallite thickness on the evaluation of pi, which has been a critical source of error in the previous methods using peak position and intensity.
Computer‐generated formulas for overlap integrals of slater‐type orbitals

Using a modified form of Sharma's method for the expansion of a Slater-type orbital in spherical harmonics about a displaced center, a general expression for the overlap integral between two orbitals is derived that is equivalent to that given by Sharma. By use of a simple kind of “computer algebra” this expression is developed here into a formula that is equivalent to earlier known ones and may have computational advantages when the generated formula coefficients are stored. This method is capable of extension to more complicated integrals.
Internal diagnostics for FT-IR spectrometry

A FT-IR spectrometer thermal stability, responsivity and self emission was evaluated under controlled laboratory conditions. Internal diagnostics provided by the FT-IR spectrometer design insured the acquisition of accurate and precise spectral data. Absorbance measurements performed using the spectrometer agreed to within 3% of the literature values. The internal polystyrene film permitted a reliable assessment of the wavenumber axis registration which is critical in the identification of target analyte spectral features.