Miracle-dz/UniFAR-FTUs huggingface dataset:
Organic acids in different size classes of atmospheric particulate material

During fall and winter 1986/87, aerosol samples were collected with a 5-stage impactor in an urban, a suburban, and a rural area in Central Europe. The weak acid content of aerosol particles was characterized by buffer capacity titrations, and organic acids were determined by HPLC. C 4 -C 6 dicarboxylic acids were found to be the main constituents of aerosol organic acids, with the highest concentrations occurring during a winter-time smog period. Size distributions of single species showed a maximum in the accumulation mode, indicating that these compounds have gaseous precursors. It is suggested that these precursors are of anthropogenic origin. DOI: 10.1111/j.1600-0889.1988. tb00108.x
EPR studies of manganese centers in SrTiO3: Non-Kramers Mn3+ ions and spin-spin coupled Mn4+ dimers

X- and Q-band electron paramagnetic resonance (EPR) study is reported on the SrTiO3 single crystals doped with 0.5-at. % MnO. EPR spectra originating from the S = 2 ground state of Mn3+ ions are shown to belong to the three distinct types of Jahn-Teller centres. The ordering of the oxygen vacancies due to the reduction treatment of the samples and consequent formation of oxygen vacancy associated Mn3+ centres are explained in terms of the localized charge compensation. The EPR spectra of SrTiO3: Mn crystals show the presence of next nearest neighbor exchange coupled Mn4+ pairs in the directions.
BIORREMEDIACIÓN DE UN SUELO TROPICAL CONTAMINADO CON RESIDUOS ACEITOSOS INTEMPERIZADOS

This study evaluates the bioremediation of a tropical soil from tropical climate, contaminated with weathered oily residues. Three initial concentrations of total petroleum hydrocarbons (TPH) were tested: 15.3, 19.0 and 29.2 g/kg of soil. The experiments were conducted over 60 days, by monitoring the following parameters: moisture, pH, concentration of total heterotrophic bacteria, total fungi, total petroleum hydrocarbons and polycyclic aromatic hydrocarbon: benzo(a) pyrene (BaP) and chrysene (CHR). The initial concentration of TPH inversely influenced biodegradation: 84, 72 and 55 % respectively, during 60 days. By increasing the initial concentration of TPH, the degradation of CHR was also influenced; however, no effect on the degradation of BaP was observed.
Ions in Solution: Basic Principles of Chemical Interactions

Introduction Solvation numbers Ion-solvent distances Ion-solvent interactions Acid-base behaviour: Hydrolysis and polymerisation Stability constants Redox potentials Kinetics and thermodynamics Kinetics and mechanisms: solvent exchange Kinetics and mechanisms: complex formation Kinetics and mechanisms: substitution at complex ions Kinetics and mechanisms: redox reactions Past, present, and future Glossary Further reading Exercises, problems and projects.
Molecular Docking Studies of N-(2-Benzoylphenyl)-L-Tyrosine Derivatives with Anti-Diabetic Activity of Type 2 Diabetes

Type 2 diabetes is one of the major life threatening diseases worldwide. These cases are progressing at an incremental rate every year and number of research works is going on to control the disease by targeting its enzymes or proteins. In modern drug designing, molecular docking is routinely used for understanding drug receptor interaction. In the present study molecular docking were performed on a diverse set of N-(2-benzoylphenyl)-L-tyrosine derivatives that demonstrate antidiabetic activity by stimulating peroxisome proliferator activated receptor- γ. The docking program in Glide dock justifies the correlation between the experimental values and the values derived computationally. Therefore, the dock analysis performed in Glide dock suggests the importance of evaluating the prediction accuracy of scoring functions adopted in various docking program.
Structure and Dynamics in Amphiphilic Bilayers: NMR and MD simulation Studies

Solid-state nuclear magnetic resonance (NMR) spectroscopy and molecular dynamics (MD) simulations were employed to study molecular structure and dynamics in amphiphilic bilayers. This thesis reports on method development and practical applications to two types of bilayer systems: simple cell membrane models composed of phosphatidylcholine lipids and cholesterol; and liquid crystals composed of ethyleneoxide-based surfactants often used in technological applications and in fundamental studies of amphiphile self-assembly. Structural analysis of the systems is done by means of C-H bond order parameters. Complete profiles of C-H bond order parameters are determined by using advanced solid-state 13C-1H NMR recoupling techniques. The profiles are obtained from samples with natural abundance of isotopes by combining polarization transfer methods with different sensitivities. The analysis of the order parameters measured is based on a combination of NMR experiments and MD simulations. With respect to the dynamics in bilayer systems, an NMR protocol for measurement of rotational diffusion is presented and applied to a lipid bilayer system. The method enables quantification of the effective correlation time of C-H bond reorientation motions at time-scales between nanoseconds and microseconds.
NDMA Formation in Water and Wastewater

N‐nitrosodimethylamine (NDMA) is a carcinogen known to be present in various foods and industrial products. The US Environmental Protection Agency has established a 10–6 cancer risk level for NDMA of 0.7 ng/L. NDMA has been found in the effluents of various water and wastewater plants, but its formation mechanism is not yet understood. This study evaluated NDMA formation during various water and wastewater treatment processes including chlorination and chloramination, ozonation, and ion exchange. On the basis of the limited results obtained in this study, NDMA appears to be a by‐product of the chloramination of water and wastewater, with the level of NDMA formed directly related to the chloramine dose. In the waters tested, NDMA did not form on contact with free chlorine or ozone. Contact of one water with typical levels of amine‐based polymer did not form any measurable NDMA levels (<2 ng/L). Batch testing was conducted with four strong‐base anion exchange resins contacted with untreated groundwater and with buffered deionized water. Results showed that some resins might leach or form NDMA and the level of NDMA produced is a function of the chemical functional group on the surface of the resin.
The influence of surfactant sorption on capillary pressure-saturation relationships

The capillary pressure-saturation relationship, a fundamental relationship in the description of multiphase flow, depends on the interfacial properties of the system. Sorption of a cationic surfactant such as cetyltrimethylammonium bromide (CTAB) at the various interfaces of a system changes interfacial properties such as electrophoretic mobility, interfacial tensions, and contact angle. The objective of this paper is to examine the effect of the changes in these interfacial properties on the capillary pressure-saturation relationships for the air-water-silica system. The results presented here show that as the sorption of CTAB increases, the naturally negatively-charged silica surface becomes positively charged. This change in charge is reflected in the contact angle which passes through a maximum when the electrophoretic mobility is close to zero. The spontaneous imbibition capillary pressure relationship is more sensitive to changes in interfacial properties than the drainage relationship. In the air-water-silica system studied here, no imbibition is observed at the maximum contact angle. The surface tension and contact angle can be used to predict both the drainage and imbibition relationships of the air-water-silica-CTAB systems from that of the air-water-silica system. The prediction is accomplished through scaling using the value of surface tension and the operational contact angle, which can be obtainedmore » from the intrinsic angle through the incorporation of corrections for roughness and interfacial curvature. A comparison of the measured and calculated capillary pressure relationships shows that it is possible to predict the effect of surfactant sorption on both drainage and imbibition capillary pressure-saturation relationships for the system studied. « less
Utilization of high performance liquid chromatography for determination of antioxidant capacity

In this study, we are interested in possibility of determination and expression of biological value of twenty perspective genotypes of apricot (Prunus armeniaca L.). Work focuses on verification and validation of HPLC technique with electrochemical detector (ED) for determination of total antioxidant capacity (TAC), which may represent suitable method for comparison of biological value of fruits.
Sorption of chromium oxy‐anions onto cationized ligno‐cellulosic material

Quaternary ammonium groups were grafted onto ligno-cellulosic material (cotton, wood sawdust, and maize-cob flour) to obtain a support able to adsorb oxy-anions containing chromium atoms (chromate and dichromate). For both anions in aqueous solutions, adsorption proceeded very quickly and reached a limit value dependent on the rate of ammonium grafting; at saturation, the Cr/N+ ratio was always close to 1/1 for chromate anions, but two ammonium sites were needed to link a dichromate anion in a stable structure, resulting in the same 1/1 Cr/N+ ratio. Tentatives for modeling the adsorption process were performed with the Langmuir, Freundlich, and Jossen equations. A nearly total desorption occurred only when these saturated supports were treated with solutions of high ionic strength (4M potassium chloride). © 2002 Wiley Periodicals, Inc. J Appl Polym Sci 87: 1660–1665, 2003
The energy criterion for breaking chemical bonds in electrical breakdown process of polymers

The energy required for electrons to break chemical bonds is traditionally referred to as the bonding energy. On the basis of chemical structure theory and the characteristics of electrical breakdown in polymers, the present paper suggests that the bonding energy is inadequate to express the energy required for breaking chemical bonds of polymers in electrical breakdown processes. Based on a comprehensive analysis of the breakdown strength and morphology parameters measured with X-ray photoelectron spectrometry (XPS), small-angle X-ray scattering (SAXS) and X-ray wide angle diffraction (XWAD) techniques, the calculated energy required for breaking chemical bonds causing breakdown of polypropylene is about 8.2 eV, which is approximately equal to the band gap energy (E/sub g/). Both the theoretical analysis and the experimental results in the present study show clearly that the band gap (E/sub g/), instead of the bonding energy, should be considered as the energy criterion for breaking chemical bonds in electrical breakdown processes of polymers. <<ETX>>
GM-CSF Expression and Macrophage Polarization in Joints of Undifferentiated Arthritis Patients Evolving to Rheumatoid Arthritis or Psoriatic Arthritis

Background and Aims GM-CSF-dependent macrophage polarization has been demonstrated in rheumatoid arthritis (RA). Our aim was to seek diagnostic/prognostic biomarkers for undifferentiated arthritis (UA) by analyzing GM-CSF expression and source, macrophage polarization and density in joints of patients with UA evolving to RA or PsA compared with established RA or PsA, respectively. Methods Synovial tissue (ST) from patients with UA evolving to RA (UA>RA, n=8), PsA (UA>PsA, n=9), persistent UA (UA, n=16), established RA (n=12) and PsA (n=10), and healthy controls (n=6), were analyzed. Cell source and quantitative expression of GM-CSF and proteins associated with pro-inflammatory (GM-CSF-driven) and anti-inflammatory (M-CSF-driven) macrophage polarization (activin A, TNFα, MMP12, and CD209, respectively) were assessed in ST CD163+ macrophages by multicolor immunofluorescence. GM-CSF and activin A levels were also quantified in paired synovial fluid samples. CD163+ macrophage density was determined in all groups by immunofluorescence. Results Synovial stromal cells (FAP+ CD90+ fibroblast, CD90+ endothelial cells) and CD163+ sublining macrophages were the sources of GM-CSF. ST CD163+ macrophages from all groups expressed pro-inflammatory polarization markers (activin A, TNFα, and MMP12). Expression of the M-CSF-dependent anti-inflammatory marker CD209 identified two macrophage subsets (CD163+ CD209high and CD163+ CD209low/-). CD209+ macrophages were more abundant in ST from healthy controls and PsA patients, although both macrophage subtypes showed similar levels of pro-inflammatory markers in all groups. In paired synovial fluid samples, activin A was detected in all patients, with higher levels in UA>RA and RA, while GM-CSF was infrequently detected. ST CD163+ macrophage density was comparable between UA>RA and UA>PsA patients, but significantly higher than in persistent UA. Conclusions GM-CSF is highly expressed by sublining CD90+ FAP+ synovial fibroblasts, CD90+ activated endothelium and CD163+ macrophages in different types of arthritis. The polarization state of ST macrophages was similar in all UA and established arthritis groups, with a predominance of pro-inflammatory GM-CSF-associated markers. CD163+ macrophage density was significantly higher in the UA phases of RA and PsA compared with persistent UA. Taken together, our findings support the idea that GM-CSF is a strong driver of macrophage polarization and a potential therapeutic target not only in RA but also in PsA and all types of UA.
Utilizing Text Mining, Data Linkage and Deep Learning in Police and Health Records to Predict Future Offenses in Family and Domestic Violence

Family and Domestic violence (FDV) is a global problem with significant social, economic, and health consequences for victims including increased health care costs, mental trauma, and social stigmatization. In Australia, the estimated annual cost of FDV is $22 billion, with one woman being murdered by a current or former partner every week. Despite this, tools that can predict future FDV based on the features of the person of interest (POI) and victim are lacking. The New South Wales Police Force attends thousands of FDV events each year and records details as fixed fields (e.g., demographic information for individuals involved in the event) and as text narratives which describe abuse types, victim injuries, threats, including the mental health status for POIs and victims. This information within the narratives is mostly untapped for research and reporting purposes. After applying a text mining methodology to extract information from 492,393 FDV event narratives (abuse types, victim injuries, mental illness mentions), we linked these characteristics with the respective fixed fields and with actual mental health diagnoses obtained from the NSW Ministry of Health for the same cohort to form a comprehensive FDV dataset. These data were input into five deep learning models (MLP, LSTM, Bi-LSTM, Bi-GRU, BERT) to predict three FDV offense types (“hands-on,” “hands-off,” “Apprehended Domestic Violence Order (ADVO) breach”). The transformer model with BERT embeddings returned the best performance (69.00% accuracy; 66.76% ROC) for “ADVO breach” in a multilabel classification setup while the binary classification setup generated similar results. “Hands-off” offenses proved the hardest offense type to predict (60.72% accuracy; 57.86% ROC using BERT) but showed potential to improve with fine-tuning of binary classification setups. “Hands-on” offenses benefitted least from the contextual information gained through BERT embeddings in which MLP with categorical embeddings outperformed it in three out of four metrics (65.95% accuracy; 78.03% F1-score; 70.00% precision). The encouraging results indicate that future FDV offenses can be predicted using deep learning on a large corpus of police and health data. Incorporating additional data sources will likely increase the performance which can assist those working on FDV and law enforcement to improve outcomes and better manage FDV events.
Impact of using reduced rank random regression test-day model on genetic evaluation

The development of genetic evaluations on dairy traits based on individual test-day records represents a major computing challenge due to the number of parameters in the model and the number of records to analyse. To reduce computer requirements, we proposed to use reduced rank test-day models where the smallest eigenvalues of the covariance matrix of random effects (genetic, permanent environment and herd-year) are set to zero. Different levels of reduction were tested. The model with 4 genetic, 4 permanent environment and 2 herd-year effects including heterogeneous herd-year residual variance led to only minor changes in estimated breeding values compared with the full rank model. ___________________________________________________________________________________________________________________________________________________________________________________
Bias Stress Measurements on High Performance AlGaN/GaN HFET Devices

High performance AlGaN/GaN heterojunction field effect transistor (HFET) devices have been fabricated, using material grown by MBE on sapphire substrates. The Hall effect 2DEG sheet charge densities and mobilities were as high as 1.68 × 10 13 cm -2 and 1000 cm 2 /Vs respectively. Peak dc currents in excess of 1 A/mm, with transconductances in excess of 220 mS/mm were common. f T and f max scaled linearly with the inverse of the gate length, with maximum values of 39 and 80 GHz recorded for T-gates of length 0.3 μm. The devices with optically defined gates were stressed at V DS = 10 V and V G = 1 V. for times up to 5000 s. The stress decreased both f T and f max , but this degradation mostly recovered after a few days. In contrast, the gate leakage current improved (decreased) with stressing, but did not return to the initial undesirable levels. Thus, we found that electrical bias stressing can have a positive effect on some of the characteristics of our devices.
Enzymatic Sensor for Sterigmatocystin Detection and Feasibility Investigation of Predicting Aflatoxin B1 Contamination by Indicator

1.1 Enzymatic sensory detection of sterigmatocystin The development of fast and sensitive sensor for mycotoxins’ detection has drawn a great attention in resent years (Prieto-Simom, B. et al., 2007). However, to construct antiinterference biosensor for the practical samples is still challenge. Sterigmatocystin, a biogenic precursor of aflatoxin B1, has been classified as group 2B by the International Agency for Research on Cancer (IARC). Its chemical structure consists of a xanthone nucleus attached to bisfuran and it bears a close structural similar to aflatoxin B1 (Fig. 1) (Versilovskis et al., 2008). The toxicity of sterigmatocystin is primarily confined to the liver and kidney and closely correlated to the occurrence of hepatocellular carcinoma, gastric carcinoma and esophagus carcinoma (Purchase & van der Watt, 1970). Contamination of cereals with Aspergillus fungi refers to harmfulness, due to the potential of sterigmatocystin production by these fungi. Sterigmatocystin is similar to aflatoxin B1 both in the carcinogenicity and fluorescence excitability. While the fluorescence of sterigmatocystin is not so strong as aflatoxin B1 and the sterigmatocystin-antibody not commercially available, the detection of sterigmatocystin is harder or/and cost more. Several methods for the detection of sterigmatocystin have been established, including thinlayer chromatography (TLC), high-performance liquid chromatography (HPLC), liquid
Experimental study of MgB2 decomposition

The thermal stability of MgB2 has been studied experimentally to determine the role of thermodynamic and kinetic barriers in the decomposition process. The MgB2 decomposition rate approaches one monolayer per second at 650 °C and has an activation energy of 2.0 eV. The evaporation coefficient is inferred to be ∼10−4, indicating that this process is kinetically limited. These values were inferred from in situ measurements using a quartz crystal microbalance and a residual gas analyzer, in conjunction with ex situ measurements of redeposited material by Rutherford backscattering spectroscopy and secondary ion mass spectroscopy. The presence of a large kinetic barrier to decomposition indicates that the synthesis of MgB2 thin films conditions may be possible with vacuum processing, albeit within a narrow window in the reactive growth conditions.
Theory of STM‐Induced Light Emission from Na Overlayers on Cu

We present experimental and theoretical results for light emission from a scanning tunneling microscope probing the metallic quantum well system consisting of a Na overlayer on Cu(111). The experimental results can be summarized as follows: (i) At low bias voltages a broad, plasmon‐mediated spectrum of emitted light is seen. (ii) Once the bias voltage U is large enough that electrons can be injected from the tip into the second QWS, the spectrum becomes sharper and is centered at a photon energy hv corresponding to the energy difference between the second and first QWS, E2 − E1. (iii) Finally, and most strikingly, photons with this energy (E2 − E1) are observed, albeit with lower intensity, also when eU < hv. In this work we employ a one‐dimensional model potential to describe the electronic structure of the overlayer system, and combine this with a calculation of the electromagnetic “plasmon‐mediated” enhancement of the spontaneous emission. Furthermore the calculations show that two‐electron processes, .
Cation binding by humic substances: Cation–humic binding and other physico-chemical processes

1. Introduction 2. Humic substances - a brief review 3. Environmental solution and surface chemistry 4. Proton dissociation from weak acids 5. Metal-ligand interactions 6. Methods for measuring cation binding by humic substances 7. Quantitative results with isolated humic substances 8. Cation binding sites in humic substances 9. Parameterised models of cation-humic interactions 10. Applications of comprehensive parameterised models 11. Predictive modelling 12. Cation-humic binding and other physico-chemical processes 13. Cation binding by humic substances in natural waters 14. Cation binding by humic substances in soils and sediments 15. Research needs.
Hepatoprotective effect of β-sitosterol on lipid peroxidation and antioxidant status in ethanol-induced hepatotoxic rats.

Liver is the key organ regulating homeostasis in the body. It plays a key role in food processing and in the process of detoxification. The present study was designed to investigate the effect of β-sitosterol on lipid peroxidative products such as thiobarbituric acid reactive substance (TBARS) and lipid hydroperoxide and antioxidant status in ethanolinduced hepatotoxic rats. Ethanol induction (3 g/kg) caused toxicity to liver that lead to various physiological and biochemical alterations. Albino Wistar rats were divided in to 5 groups, β-sitosterol was suspended in carboxy methyl cellulose and administered to rats orally at the dosage of 20 and 40 mg/kg/day for 35 days. Hepatotoxic rats had elevated levels of TBARS and hydroperoxide and decreased antioxidant activities (both enzymatic and nonenzymatic) when compared with normal control rats. Treatment with β-sitosterol shows the decreased level of lipid peroxides and increased levels of antioxidants in ethanol-induced hepatotoxic rats. These results demonstrated that β-sitosterol protected liver damage and it may have beneficial properties in the prevention of liver toxicity.
Restoring the electrical conductivity of graphene oxide films by UV light induced oxygen desorption

We report a chemical free method for the reduction of graphene oxide (GO) thin films. It was observed how for GO films annealed in air the oxygen species desorb from the GO surface upon exposure to UV light and how the surface resistivity of such deoxygenated GO films decreases with increasing the exposure to the UV light. The obtained results open a clean as well as easy route for the integration of GO based materials into optoelectronic devices.