Miracle-dz/UniFAR-FTUs huggingface dataset:
The detection of light elements by X-ray emission spectroscopy with use of low-energy satellite peaks

A method for the indirect detection of light elements, L(L C, N, O or F), by using X-ray emission spectroscopy is described. The technique relies upon the formation of certain low-energy satellite peaks to those X-ray emission peaks which originate from electronic transitions involving the valence shell of an element, A, when A—L bonds are made. The energy difference between the main peak and the satellite peak is characteristic of the ligand (F, 20 ± 1 eV; O, 14 ± 2 eV; N, 9 ± 2 eV; and C, about 5 eV). Applications to compounds that contain more than one type of ligand are described and experimental limitations are discussed.
The effect of hydrogen bonding on the thermodynamic and spectroscopic properties of molecular clusters and liquids

Quantum cluster equilibrium (QCE) theory is presented for water, ammonia, hydrogen sulfide and phosphine. It is based on full quantum-mechanical treatment of structures, binding energies and vibrational frequencies of H-bonded clusters, which are considered the basic microscopic units of both gaseous and liquid phases. The molecular clusters for all systems were calculated at the hybrid density functional (B3LYP) and Moller–Plesset (MP2) level of theory using 6-31+G* and 6-311++G** basis sets. QCE theory provides a remarkably detailed picture of the equilibrium structures, thermodynamic and spectroscopic properties of these strongly different associated fluids. The varying H-bond strength of these systems leads to characteristic features of the supramolecular clusters in terms of binding energies, geometries and spectroscopic properties. The validity of the resulting QCE model is demonstrated by comparison with experimental thermodynamic and spectroscopic properties: the heat of vaporization, the heat capacity, NMR chemical shifts and quadrupole coupling constants.
A novel thermoresponsive graft copolymer containing phosphorylated HEMA for generating detachable cell layers

A novel polymeric formulation based on N-isopropylacrylamide (NIPAAm), methylmethacrylate (MMA), and phosphorylated hydroxylethyl methacrylate (Phosp-HEMA) was synthesized and characterized. NIPAAm was copolymerized with a known quantity of MMA to form a poly(NIPAAm–MMA) copolymer and was subsequently grafted with Phosp-HEMA by gamma irradiation to a total dose of 0.5 kGy. The thermoresponsive graft copolymer was characterized by differential scanning calorimetry, Fourier transform infrared spectroscopy, contact angle measurements, and energy dispersive X-ray analysis. The cytotoxicity of the graft copolymer analyzed using L-929 fibroblast cells showed noncytotoxic response. The cell adhesion on the graft copolymer was studied using rabbit corneal cells (SIRC) and human osteoblasts (HOS). The adhered cells were found to spread leading to the formation of cell layers. The cell layers with intact cell–cell and cell–extra cellular matrix contact were detached by lowering temperature below the lower critical solution temperature (29°C) of the graft copolymer. The viability and morphology of the cells in detached cell sheets were assessed by live dead staining and environmental scanning electron microscopy, respectively. This interesting feature of cell adhesion to form cell layers and cell sheet retrieval is implicit to be due to the properties of phosphate moieties on thermoresponsive copolymer. To the authors knowledge there is no previous report on phosphate moiety containing thermo responsive polymeric formulations which can modulate cell adhesion and cell sheet retrieval. © 2009 Wiley Periodicals, Inc. J Appl Polym Sci, 2010
Landscape controls on seston stoichiometry in urban stormwater management ponds

SUMMARY 1. Stormwater management ponds (SWMPs) are taking the place of natural ponds and wetlands in urban areas. SWMPs have the potential to serve as hotspots for nutrient cycling, yet little is known about how urban catchments affect nutrient chemistry and stoichiometry within these ponds. 2. We sampled 50 SWMPs in Southern Ontario, Canada, to characterise their seston stoichiometry and make comparisons with published lake and pond data and models of seston stoichiometry. We tested (i) whether C : N : P ratios were similar to natural ponds and small lakes, (ii) whether seston stoichiometry was scale dependent and (iii) whether variability in seston chemistry could be explained by landscape and pond characteristics, such as catchment imperviousness and hydrological condition (based on recently received rainfall). 3. Seston C : N and C : P ratios were significantly lower in SWMPs than published ratios for small lakes, likely because of high nitrogen and phosphorus concentrations in SWMPs. Our results also showed no dependency of stoichiometric ratios on pond size. Analyses of ratios versus landscape and pond characteristics revealed significant relationships only when ponds were grouped based on the hydrological condition of the catchments. 4. It is likely that SWMPs function very differently during wet and dry periods. When SWMPs are disconnected from the landscape after a lengthy dry period, internal processes become increasingly important for seston stoichiometry.
Measuring the Construct of Clinical Utility in the Context of Genetic Testing: A Scoping Review

s were scanned for inclusion for full article review by two independent reviewers. To develop a consensus and improve consistency, the reviewers met at designated times to compare results. All of the articles that were selected for inclusion during the abstract review phase moved on to full article review. If the relevance of the article was unclear from the abstract, the article was also included in the full article review. After the abstract review, the selected full articles were reviewed for inclusion in the study by two reviewers. The review of full articles focused on the methods and results section of each publication. During both the abstract review and full article review phase, a third reviewer was consulted to resolve any disagreements regarding study eligibility. During the abstract review phase, articles were tracked and managed using EndNote X7-7.1 and Microsoft Excel. When publications were identified for full article review, they were transferred to a REDCap database to track and store the results of the review. Three forms containing the data charting elements listed in Appendix 8 were created to facilitate the review of each article. Independent reviewers each completed one form. The third form was used to create a final agreed upon list of included studies and data points for subsequent analysis. 3.4 Charting the data To extract relevant data from the included articles a data charting form was developed in consultation with the second reviewer, faculty supervisor and thesis committee (Appendix 8). Two reviewers were involved in charting the data and a third reviewer was consulted to resolve any discrepancies. Before it was finalized, the data charting form was pilot tested by both reviewers using a random sample of 50 articles and revised accordingly. The final charting form contained the following data fields: record ID, author(s), study publication year, study title, clinical context, genetic test purpose, population type, genetic testing method, data collection method, study design, corresponding Fryback and Thornbury efficacy domain, descriptions of the outcome(s) measured (i.e. measures used to assess the impact of genetic test use) and additional comments.
Study of Band Gap of Carbon Nanotube-Titanium Dioxide Heterostructures

The authors present a photoluminescence and UV (ultraviolet)-optical absorbance study on single walled carbon nanotubes CNTs (carbon nanotubes) and TiO2 mixtures. The authors observed variation of 0.6 eV in optical gap for micrometric anatase and 0.1 eV for nanometric rutile or anatase at a concentration of CNTs of about 1.5 weight %. The large difference in  is attributed to differences in dimensions of dioxide grains and in morphology of CNTs/TiO2 composites. Photoluminescence emission is drastically reduced and absorption in the UV range is increased at low CNT concentration for both anatase and rutile phases.
Electron impact ionization of water molecules in ice and liquid phases

Electron scattering processes in ice or water are known to occur in natural as well as man-made systems. But the processes are difficult to investigate in theory or in laboratory. We present our calculations on total ionization cross section (Qion) for collisions of electrons with H2O molecules in condensed matter (ice and liquid) forms, at impact energies from ionization threshold to 1000 eV, extendable to about 1 MeV. Our theoretical method determines the total inelastic cross section (Qinel) of electron impact on H2O (ice), by starting with the complex scattering potential partial wave formalism. Reasonable approximations are invoked to project out the ionization cross section of H2O molecule in ice (or liquid) form by using the Qinel as an input. Properties of the condensed phase H2O are incorporated together with bulk screening effects in the scattering echanism. Due to medium effects, the present Qion are found to be lower than the corresponding values for H2O in free or gaseous state. Macroscopic cross sections and electron mean free paths for the bulk medium are also calculated. This study has potential applications in radiation biology as well as chemistry and in planetary science and astrophysics.
High electron affinity: a guiding criterion for voltage stabilizer design

Voltage stabilizers are an emerging class of additives that enhance the dielectric strength of an insulating polymer such as polyethylene. Several partially conflicting reports ascribe the stabilizing effect to either a high electron affinity or low ionization potential of the additive. Here, we report a clear correlation of the electron affinity and to a lesser extent the EHOMO–ELUMO difference of various voltage stabilizers with electrical tree initiation in cross-linked polyethylene. To facilitate a fair evaluation, the voltage-stabilizing efficiency of a set of 13 previously reported voltage stabilizers, which strongly differ in their chemical composition, is compared at equal stabilizer concentration and equivalent test methodology. These results are correlated with the electron affinity and EHOMO–ELUMO difference, as obtained from density functional theory (DFT) modeling, which agreed well with available literature values. Moreover, based on the here established strong correlation between dielectric strength and electron affinity, a new molecule with exceptionally high electron affinity is selected from the extended literature on organic photovoltaics. This malononitrile–benzothiadiazole–triarylamine based molecule with a high electron affinity of 3.4 eV gives rise to a 148% increase in tree initiation field compared to 40% obtained using anthracene, one of the most efficient previously reported voltage-stabilizers, under equivalent test conditions. Thus, we here propose to use the electron affinity as a guiding criterion for identifying novel high-efficiency voltage stabilizers, which opens up the vast library of organic semiconductors as potential candidates, as well as associated synthesis routines for the design of yet unexplored materials.
Nutzung des instrumentierten Kerbschlagbiegeversuches zur Bestimmung von Parametern der Bruchzähigkeit

Kurzfassung Es gibt viele Ansätze zur Korrelation der Kerbschlagarbeit mit Bruchparametern. Die meisten davon liefern empirische oder halbtheoretische Gleichungen, die diesen Zusammenhang belegen. In der vorliegenden Arbeit wird die dynamische Streckgrenze genutzt, um die Gültigkeit der Beziehung zwischen der an spitzgekerbten Proben ermittelten Kerbschlagarbeit KV [J] und der Bruchzähigkeit KIC [MPa √m] herzustellen. Dazu werden drei Bustähle (1.0570 – 1.0511 – 1.8900) und die Ti-Legierung Ti-AI6-V4 Vergleichend betrachtet. Bei den Stählen stimmen die experimentell ermittelten Werte der Bruchzähigkeit mit denen anhand der abgeleiteten Gleichung berechneten überein. Für die Legierung Ti-Al6-V4 stimmen die Werte nicht überein, besonders nicht bei Raumtemperatur, wenn der Beitrag der α- Phase größer ist.
A Model for Lumping Atmospheric Secondary Organic Aerosol and Its Application in Air Quality Modeling

18 Introduction . 19 Theory . 22 Absorption Partitioning . 22 Lumping Equations . 24 Results. 26 Base Case Mixture . 26 Random Mixtures . 32 Temperature Dependence . 34 α-Pinene/O3 Product Mixture. 36 IV. A LUMPING MODEL FOR COMPOSITIONAND TEMPERATUREDEPENDENT PARTITIONING OF SECONDARY ORGANIC AEROSOLS . 43 Abstract . 43 Introduction . 44. 43 Introduction . 44
ÉVALUATION DE L’IMPACT DE LA GRAPHIE CINÉMATIQUE DU GENOU ET DU PROGRAMME MON ARTHROSE DANS LA PRISE EN CHARGE DE PATIENTS GONARTHROSIQUES

Objectifs : La prise en charge actuelle au Quebec parvient difficilement a freiner la progression de l’arthrose du genou (AG) du fait du manque d’outils efficaces et d’informations pertinentes sur la population concernee. Le programme MonArthrose (PMA), qui s’articule autour de l’outil de Graphie Cinematique du Genou (GCG), propose un tel plan de traitement en permettant en plus d’individualiser la prise en charge a partir de l’analyse de la cinematique 3D de la marche des patients atteints. L’objectif de cette etude etait donc d’evaluer, par rapport a la pratique medicale courante (PMC), l’impact de la technologie GCG et du PMA lorsqu’ils sont introduits en soins de premiere ligne pour les patients atteints d’AG. Methodologie : Une premiere analyse a permis de caracteriser aux plans sociodemographique et clinique la population gonarthrosique du Quebec qui est traitee dans le secteur des soins de 1iere ligne. Pour cela, des patients ont ete recrutes dans des cliniques de medecine familiale. Ils ont ensuite ete assignes au hasard dans trois groupes d’intervention : un groupe suivait la PMC, un groupe leur medecin de famille qui avait en plus acces aux resultats de l’examen GCG et un groupe etait pris en charge par le PMA. Une etude exploratoire a egalement ete menee afin d’explorer l’existence de parametres cinematiques pouvant etre directement lies a l’evolution de la douleur chez les patients atteints d’AG. Resultats : Les patients qui ont ete pris en charge par le PMA ont montre des resultats significativement ameliores par rapport a la pratique medicale courante. Cela a ete le cas sur la qualite de vie rapportee (+15 points sur le Knee injury and Osteoarthritis Outcome Score, KOOS), sur leur fonction (+3 repetitions sur le 30 Seconds Chair Stand Test) et sur l’amelioration dans leur cinematique de marche, notamment avec une diminution du varus thrust durant la mise en charge. L’etude exploratoire n’a pas permis d’identifier un parametre cinematique dont l’evolution serait liee a une diminution de la douleur. Conclusions : Les resultats suggerent que la GCG, notamment lorsqu’elle est couplee au PMA, a une influence significativement positive sur le quotidien des patients par rapport a la pratique medicale courante. Des analyses supplementaires sur un echantillon plus important sont neanmoins necessaires afin de statuer sur l’efficacite du PMA.
Theoretical Studies of the Low-Lying Electronic States of Diazirine and 3,$3^{\prime} $-Dimenthyldiazirine

The low-lying electronic states of diazirine and 3,3'-dimethyldiazirine have been studied by high level ab initio quantum chemical methods. The equilibrium geometries of the ground state and the first excited singlet and triplet states have been optimized using the Hartree-Fock (HF) and complete active space SCF (CASSCF) methods, as well as using the Moller-Plesset second order perturbation (MP2) theory and the single configuration interaction (CIS) theory. It was found that the first excited singlet state is of 1 B1 symmetry resulting from the n- π* transition, while the first excited triplet state is of 3 B2 symmetry resulting from the π- π* transition. The harmonic vibrational frequencies have been calculated at the optimized geometry of each electronic state, and the scaled frequencies have been compared with the experimental frequencies available. The adiabatic and vertical transition energies from the ground electronic state to the low-lying electronic states have been estimated by means of multireference methods based on the CASSCF wavefunctions, i.e., the multiconfigurational quasidegenerate second order perturbation (MCQDPT2) theory and the CASSCF second-order configuration interaction (CASSCF-SOCI) theory. The vertical transition energies have also been calculated by the CIS method for comparison. The computed transition energies, particularly by MCQDPT2, agree well with the experimental observations, and the electronic structures of the molecules have been discussed, particularly in light of the controversy over the existence of the so-called second electronic state.
Influence of internal mechanical stress and strain on electrical performance of polyethylene electri

Crosslinked polyethylene (XLPE) and low-density polyethylene (LDPE) insulations used in HV cables are not only subjected to electrical and thermal stresses, but also exposed to mechanical stresses, whether residual internal stresses created during the cooling process of the fabrication, external forces when cables are bent during installation or thermomechanical stresses caused by differential thermal expansion between the conductor and the polymeric material. In order to investigate the possible influence of mechanical stresses on dielectric properties of polyethylene, measurements were conducted on pin-plane XLPE and LDPE samples with various magnitudes of residual mechanical stresses around the embedded electrode. The time to inception, the growing rate and the shape of the electrical trees under different voltages are reported in this paper. Specimens with the highest values of residual stresses were found to have the shortest inception times and the longest trees after one hour of aging under different voltages. When the mechanical stress was allowed to relax, the treeing resistance was measured to be significantly improved.
novel novel marga t.:sebuah kajian sosiologi sastra

NOTel ��bagai salah satu g.nt. sastra j1ka dipandang dari audut mat.rinya ia mengandung hal-hal yang ��nyangkut k.hidupan manuaia. Dalam novel terlUkiskan b.rbagai problema k.hidupan manusia. Novel adalah sebagal haail pem1kiran tentang k.h1dupan. K.lahiran sebuah karya sastra, khueusnya novel. m.rupakan hasil prosea pengbayatan pengarang tentang kehidupan realistit yang t.lab mendapat olahan pengarangnya. Dengan demikian, segala segi pengalaman kehidupan yang sempat diamati pengarang, seringkal1 tercermin dalam karya aastra, baik b.rupa pengalaman tisik msupun psikia. Menurut Jakob Sumardjo, karena kebanyakan novel Indon.sia masih b.rtumpu pada realism. formal maka sebuab novel selalu berlangsung di suatu masyarakat manuaia tertentu. Tempat bermain tokob-tokoh cerita dBngan ��ndirinya lI.nggambarka;Q kebidupan masyarakatnya pula (1981:aIi) Hal ini ternyata juga dalam novel-novel popul.r*)umumnya, dan dalam novel-nov.l Marga T. khusuanya.
Effect of pre‐treatments on biosorption of Ni (II) by dead biomass of Mucor hiemalis

The removal of Ni (II) from aqueous solutions by the physico‐chemically treated fungal biomass of Mucor hiemalis was investigated in the batch mode. Treatment of the autoclaved biosorbent with alkali chemicals, detergents, salts, cross linker, organic acid, organic solvent and oxidizing agent showed varying effects on the uptake capacity of Ni (II) and loss in biomass. Pre‐treating the autoclaved biomass with 0.5 M Na2CO3 for 24 h yielded biosorption capacity of 13.60 mg/g biomass at pH 8.0. The possible binding sites on the biosorbent involved in Ni (II) complexation were evaluated by chemical and instrumental analysis including potentiometric titration, infrared spectroscopy and scanning electron microscopy. The amine, amide and carboxyl groups were recognized as important in the biosorption of Ni (II) by M. hiemalis biomass. Chemical modification of the biomass by methylation of the amine groups and esterification of the carboxyl groups significantly decreased the biosorption of Ni (II) thus confirming their role in biosorption.
Effects of dopants in InOx-based amorphous oxide semiconductors for thin-film transistor applications

Amorphous metal oxide thin-film transistors (TFTs) are fabricated using InOx-based semiconductors doped with TiO2, WO3, or SiO2. Even at low-dopant densities, the electrical properties of the film strongly depend on the dopant used. We found that this dependence could be reasonably explained by differences in the bond-dissociation energy of the dopants. By incorporating a dopant with a higher bond-dissociation energy, the film became less sensitive to the partial pressure of oxygen used during sputtering and remained electrically stable upon thermal annealing. Thus, choosing a dopant with an appropriate bond-dissociation energy is important when fabricating stable metal-oxide TFTs for flat-panel displays.
Effect of pH on the rate of gaseous products of denitrification in a silt loam soil

To examine the effect of soil pH on the rate and products of denitrification, a silt loam soil (Typic Arguidoll) was used that had been collected from a field experiment maintained at various pH levels for 18 years. The soil pH ranged from 4.6 to 6.9 and was nearly uniform in organic C (1.15 +/- 0.05%) and texture. Incubation was performed under He in all-glass systems that were sealed throughout the incubation period. The soils were amended with 100 . mu.g/g of NO/sub 3//sup -/-N before incubation. Denitrification products (N/sub 2/O, NO, and N/sub 2/) and CO/sub 2/ were determined by gas chromatography using an ultrasonic detector. It appears that the rate of organic C mineralization rather than pH controls the rate of denitrification in C-limited systems. At 100 . mu.g NO/sub 3//sup -/-N added per gram of soil, the overall rates of denitrification correlated with the rates of C mineralization (CO/sub 2/ evolution) but were not consistently related to pH or to total organic C. Soil pH did affect the products of denitrification. Nitrous oxide comprised 83% of the gaseous-N products for pH 4.6 and 5.4 when 90% of the NO/sub 3//sup -/ had been denitrified. The N/sub 2/O was thenmore » rapidly reduced to N/sub 2/. The highest amount of NO was observed at pH 4.6 and 5.4. At pH 6.0 the rate of production of N/sub 2/O exceeded the rate of reduction only for the first 2 d of incubation. However, N/sub 2/O was the dominant product until approx.83% of the NO/sub 3//sup -/ had been denitrified. At pH 6.9, N/sub 2/ was the dominant product after the 1st d of incubation. 21 references, 1 figure, 2 tables. « less
Spectroscopic Differentiation and Quantification of Microorganisms in Apple Juice

A fast and easy-to-operate Fourier Transform Infrared (FTIR) spectrometry-based approach was developed for microbial differentiation and quantiffcation in apple juice. Eight different microorganisms were eevaluated. Enterobacter cloacae, Salmonella typhimurium, Enterobacter aerogenes, Salmonella choleraesuis, Serratia marcescens, Pseudomonas vulgaris, Vibria cholerae, and Hafnia alvei. FTIR spectrascopy combined with chemometrics could differentiate the microorganisms studied at low concentration level of 10° colony-forming units (CFU)/mL in apple jeice. The chemometric models developed to count microorganisms in apple juice were valldated by an indepen dent test set consisting of 18 samples and correlated against plate counts satisfactorily up to a detection limit of 10 3 CFU/mL.