Miracle-dz/UniFAR-FTUs huggingface dataset:
Degradation of surfactants using dielectric barier discharge reactor

Surfactants are a group of compounds, which are widely used in industrial, agricultural, and pharmaceutical markets in various products, including detergents, pesticides, petroleum products, cosmetics and pharmaceuticals. Surfactants and their degradation products are widely detected in domestic and industrial wastewater. Due to their significant effects on the aquatic environment, degradation of surfactants is subject of many research papers. In addition to the classical wastewater treatment a lot of research is addressed to the usage of advanced oxidation process for removal of various surfactants. The aim of this study was to investigate using of non-thermal plasma (water falling film dielectric barrier discharge plasma reactor) for degradation of two anionic surfactants (sodium dodecyl sulfate SDS and sodium dodecylbenezene sulfonate DBS) and two nonionic surfactant (Triton X-100 and nonylphenol ethoxylate NPE ). Surfactants examined in this research are predominantly used in formulations of laundry detergents and for industrial cleaning application. The effects of two catalytic plasma systems,( iron (II) salt and hydrogen peroxide), were tested to improve the degradation of surfactants. Efficiency of degradation was determined by spectrophotometric determination of decrease of surfactants concentration. Decrease of chemical oxygen demand and total organic carbon were measured to determine degree of mineralization. In cases of two nonionic surfactants and sodium dodecylbenzene sulpfonate catalytic systems exhibited significant improvements in degradation efficiency especially in beginning of treatment. In the case of sodium dodecyl sulphate catalysts have no effect on surfactant degradation. Mineralization of surfactants in all cases was significantly improved in presence of catalyst. Toxicity test with Artemia salina (A. salina) test organisms showed that toxicity in all case were decreased after treatment of solutions in water falling film dielectric barrier discharge plasma reactor. Key-words: surfactants, advanced oxidation process, non-thermal plasma, dielectric barrier discharge, homogenous catalysis, toxicity test
Response properties of embedded molecules through the polarizable embedding model

The polarizable embedding (PE) model is a fragment-based quantum-classical approach aimed at accurate inclusion of environment effects in quantum-mechanical response property calculations. The aim of this tutorial is to give insight into the practical use of the PE model. Starting from a set of molecular structures and until you arrive at the final property, there are many crucial details to consider in order to obtain trustworthy results in an efficient manner. To lower the threshold for new users wanting to explore the use of the PE model, we describe and discuss important aspects related to its practical use. This includes directions on how to generate input files and how to run a calculation.
The Effect of Ultrasound Pre-treatment on the Yield, Chemical Composition and Antioxidant Activity of Essential Oil from Wild Lavandula stoechas L.

Abstract In this present work, the aim is to evaluate the effect of different times of ultrasound pretreatment prior to hydrodistillation (US-HD) on the yield, chemical composition and antioxidant activity of essential oils of two wild Lavandula stoechas L. from the North of Algeria. The results indicate that ultrasound treatment engenders a rapid release of essential oils (1.59 %) recovery after only 10 min of sample of Adekar treated by ultrasound and followed by 90 min of hydrodistillation (HD) versus 180 min of hydrodistillation of untreated sample (1.17 %). However, the yields of Keddara sample treated by 45 min versus untreated samples were 0.87 % versus 0.62 %. 94.30 % and 88.26 % of total compounds were identified using chromatographymass spectrometry (GC-MS) in samples of Adekar and Keddara treated by ultrasound versus untreated samples (92.64 % and 88.75 % respectively). A difference in chemical composition between the essential oils of the two harvesting sites and between the extracts obtained by HD and by US-HD was found. The percentage of the most of the major compounds (fenchone, camphor, 1,8-cineole, bornyl-acetate, myrtenyl-acetate and viridiflorol) and other compounds identified is higher in treated L. stoechas L. than untreated L. stoechas L. The study of antioxidant power was carried out by 2, 2 diphenyl-1-picrylhydrazyl (DPPH) method. The results showed that antioxidant power of treated samples is superior to antioxidant power of untreated samples. Antioxidant activity of both samples (treated and untreated) is less effective compared with antioxidant activity of ascorbic acid.
Evaluation of classification performance of functional near infrared spectroscopy signals during movement execution for developing a brain–computer interface application using optimal channels

The objective of brain–computer interface application is to give a new lease of life to motor-impaired people by enabling them to communicate with the external world purely based on thoughts. Functional near infrared spectroscopy technology uses light to detect brain activations related to the motor activity performed by the subjects and an emerging modality in the brain–computer interface field. The study aims at comparing haemodynamic responses during upper limb movement tasks and resting condition over 14 channels placed equally on right and left hemispheres. Channel selection based on statistical methodology has been introduced to optimally select those channels that give statistical differences between the motor tasks. Besides using commonly used features such as mean, variance and peak of oxygenated haemoglobin signal, two other features, namely difference between mean concentration changes of oxygenated haemoglobin and deoxygenated haemoglobin and difference between mean activation level of oxygenated haemoglobin during the task condition and mean activation level of oxygenated haemoglobin during the resting state, are investigated. Their effect on the artificial neural network classifier accuracy over the selected channels is analysed. The proposed channel selection strategy is compared with the channel-averaging approach, which is one of the conventional channel selection methods. Also, performance of these methods is compared when all 14 channels are considered for classification. Classification of functional near infrared spectroscopy signals corresponding to motor tasks and rest condition gave accuracy values of (87.25 ± 8.66)% over 14 channels, (83.81 ± 5.97)% over channels selected using channel-averaging method and (84.71 ± 4.97)% over the selected subset of four channels. Hence, the results in terms of classification accuracies are promising and demonstrate the prospect of developing functional near infrared spectroscopy-based brain–computer interface application. Also, the analysis carried out in the study showed that the upper limb motor tasks evoked different haemodynamic responses in the reduced set of channels located over centro-parietal regions of the brain.
FAKTOR RISIKO OVERWEIGHT DAN OBESE PADA ORANG DEWASA DI INDONESIA (Analisis Data Riset Kesehatan Dasar 2013)

ABSTRACT The problem of overweight and obese in Indonesia had a trend of rising along with the increasing age of the population. This study aimed to identify risk factors associated with overweight and obese adults aged 25-65 years in Indonesia using Riskesdas 2013 data. The study design was cross-sectional. Samples were adults aged 25-65 years in Indonesia with the total of 458 591 people. Results showed that the prevalence of overweight and obese at the age of 25-65 years were found to be 26.1 percent and 7.20 per cent, respectively. The mean of Body Mass Index (BMI) was 24.02 ± 3.70 kg/m2. The results of logistic regression analysis showed that the risk factors associated with overweight and obese were age, sex, region, marital status, employment, economic status, and smoking habits. The result also showed that the habits of eating bread and biscuit were also associated with the incidence of obese. Hence, prevention efforts such as sufficient regular physical activities are needed. In addition, it is also necessary to promote food substitute for carbohydrates source to meet balanced nutrition both in number and type, as well as the quality. Keywords: risk factors, overweight, obese, Indonesian adults ABSTRAK Masalah overweight dan obese di Indonesia mengalami kecenderungan naik seiring dengan meningkatnya umur penduduk. Penelitian ini bertujuan untuk mengetahui faktor risiko yang berhubungan dengan overweight dan obese pada orang dewasa umur 25-65 tahun di Indonesia. Penelitian ini menggunakan data Riskesdas 2013. Desain penelitian adalah cross-sectional. Sampel penelitian adalah orang dewasa berumur 25-65 tahun di Indonesia. Jumlah sampel yang dianalisis 458 591 orang. Hasil analisis menunjukkan prevalensi overweight pada usia 25-65 tahun ditemukan sebesar 26,1 persen, sedangkan prevalensi obese pada usia 25-65 tahun sebesar 7,2 persen. Rata-rata Indeks Massa Tubuh (IMT) adalah 24,02±3,70 kg/m2. Dari hasil analisis regresi logistik menunjukkan bahwa faktor risiko yang berhubungan dengan overweight dan obese adalah umur, jenis kelamin, wilayah, status kawin, pekerjaan, status ekonomi, kebiasaan merokok. Selanjutnya diperoleh hasil juga bahwa kebiasaan makan roti dan kebiasaan makan biskuit juga berhubungan dengan kejadian obese. Perlu adanya upaya pencegahan seperti dengan aktivitas fisik yang cukup setiap hari secara berkesinambungan. Di samping itu diperlukan juga upaya promosi pemilihan makanan pengganti sumber karbohidrat dalam pemenuhan gizi seimbang baik dalam jumlah maupun jenis, serta kualitasnya.
Coupled X-ray diffraction and electrochemical studies of the mixed Ti/V-containing NASICON: Na2TiV(PO4)3

The solid state synthesis of NaTiV(PO4)3 and Na3TiV(PO4)3 is reported. Soft chemical oxidation of the latter composition led to NASICON Na2TiV(PO4)3 with intermediate unit cell parameters (s.g.: Rc, a = 8.610(3) A, c = 21.755(6) A) when compared to NaTiV(PO4)3 and Na3TiV(PO4)3. Coupled structural/electrochemical studies were carried out on Na2TiV(PO4)3 for oxidation and reduction by operando X-ray diffraction. While the oxidation mechanism towards NaTiV(PO4)3 is quite simple, the reduction mechanisms involve several mono- and bi-phasic mechanisms leading to Na3TiV(PO4)3 as an intermediate composition and to Na4TiV(PO4)3 eventually.
Blending Octane Number of Ethanol on a Volume and Molar Basis in SI and HCCI Combustion Modes

The authors would like to thank the Clean Combustion Research Center for providing the experimental facilities. This work was supported by competitive research funding from King Abdullah University of Science and Technology (KAUST). The authors also wishe to thank Mohammed Almansour and Ahmad Radhwan (Saudi Aramco) for preparing the test fuels.
Novel Green Synthesis and Characterization of the Antioxidant Activity of Silver Nanoparticles Prepared from Nepeta leucophylla Root Extract

ABSTRACT Bioinspired silver nanoparticles were synthesized using nontoxic, eco-friendly, and novel root extract of Nepeta leucophylla. The reduction of silver nitrate salt into nanoparticles is performed using the root extract, which is rich in polyphenolic and flavonoid contents. The reduction of silver salt by this extract is occurred at several temperatures and the reaction mixture turns brown and displayed representative absorbance spectra of silver nanoparticles. The influence of numerous synthesis parameters such as the concentration of root extract, time, temperature, and reaction pH on the synthesis of silver nanoparticles was also examined. Furthermore, the synthesized silver nanoparticles were characterized by ultraviolet–visible spectroscopy, Fourier transformed infrared spectroscopy, X-ray diffraction, and transmission electron and field emission scanning electron microscopy. The formation of silver nanoparticles was enhanced with time, temperature, and at basic pH. The surface plasmon resonance band characteristics of silver nanoparticles were detected at 410 nm in the ultraviolet–visible absorbance spectra. The infrared spectroscopy results show that the extract contains phenol which is responsible for reduction and proteins may be capping the silver nanoparticles which prevent agglomeration. Transmission electron microscopy revealed that silver nanoparticles were spherical and the sizes matched well with X-ray diffraction and theoretical calculations by Mie theory. Furthermore, the antioxidant potential of the synthesized silver nanoparticles was assessed using 2,2-diphenyl-1-picrylhydrazyl assay and showed considerable antioxidant potential.
Premodified Sepiolite Functionalized with Triethylenetetramine as an Effective and Inexpensive Adsorbent for CO2 Capture

In this work, industrial grade sepiolite (IG-SEP) was premodified with hydrochloric acid, and then premodified sepiolite (SEP) was impregnated with triethylenetetramine (TETA) to create a novel TETA functionalized SEP adsorbent. The effects of TETA loading and adsorption temperature on CO2 adsorption capacity, as well as the CO2 adsorption isotherm and cyclic regenerability were investigated. Results show that, when SEP was optimized at 30 wt % TETA (SEP-TETA-30%), the adsorbent attained a CO2 adsorption capacity as high as 1.93 mmol/g at 50 °C with fast adsorption kinetics and good regenerability. The Freundlich model was best able to fit the experimental adsorption isotherm, and the isosteric heat of adsorption at high CO2 coverage was 28 kJ/mol. The presence of moisture in simulated gas has a positive effect on the adsorption capacity, with less harm to adsorption stability. The adsorbent samples were further characterized by N2 adsorption/desorption, scanning electron microscope, X-ray diffraction, Fo.
Out-of-plane ionicity versus in-plane covalency interplay in high-Tc cuprates

It may be argued that the remarkable properties of the high-temperature superconducting cuprates such as the insulator–metal transition (IMT) and the metal–superconductor transition (MST) originate from competition and interplay between the interlayer ionic interaction and the intralayer covalent bonds in these materials. It is proposed here that the microscopic order parameter is the local field estimated from the ionic polarization at the sub-unit cell level, and it is demonstrated that it shows a strong temperature as well as chemical doping dependence. The out-of-plane ionicity induces an interlayer electron transfer that reduces the ionicity of the layers and leads to IMT, while the in-plane covalency induces in-plane intersite hole transfer that increases the out-of-plane ionicity. It is suggested that this competition leads to a local field catastrophe at a critical temperature Tc that drives the compound to MST. The asymmetry of the free charge carrier density breaks locally the mirror reflection symmetry of the order parameter, leading to a pairing between the real current and the polarization current.
Molecular modeling of the complexation of proteins with strong anionic polyelectrolytes

Electrostatically driven complexation in nature has been long realized with its important roles for regulating biological processes and drug design. A system predominantly of electrostatic nature is the protein associated with strong ionic polyelectrolytes. The dominance of electrostatics offers great chances for exogenous control of the binding affinity of macromolecules and the resultant complex, by manipulating the electrostatic properties of the molecules. Despite the simplicity of the electrostatic interactions between charges governed by Coulomb’s law, the complexity of the association escalates on the account of the intermolecular interactions as well as individual interactions with water and counterions. A deeper insight into the physicochemical properties and the modeling of the association process thus requires the use of more advanced methods, via both computational and experimental means. In this thesis, we conducted a comprehensive study of the electrostatic complexation between proteins and anionic linear/dendritic polyelectrolytes, by means of molecular dynamics simulations with implicit solvent and explicit salt. The proteins and polyelectrolytes are both represented in a coarse-grained fashion. Each coarse-gained segment represents either an amino acid residue or the repeating chemical subunit of the polyelectrolyte. This modeling strategy allows for simulations of big proteins such as human serum albumin and dendritic polyelectrolytes of large generations, while the crucial molecular electrostatic properties are still well retained. Our simulations are validated further by calorimetry experiments. Finally, we propose theories based on counterion condensation and charge renormalization for interpreting the system binding free energies. Regarding all systems investigated here, the thesis demonstrates the crucial and ubiquitous role of condensed counterions which participates in the electrostatic complexation. For both linear and dendritic polyelectrolytes, we find a strong charge renormalization induced by the condensed counterions, which consequently suppresses electrostatic interactions to an appreciable extent. The resultant binding is governed by the release of those condensed counterions, resulting in a massive entropy gain. Due to the presence of the multivalent binding, we propose a new interpretation of the conventional Langmuir adsorption isotherm, which ensures a meaningful comparison between simulations and experiments. This thesis proposes an entire methodology ranging from the characterization of the molecular effective charge to the ultimate calculation of the binding affinity. With that, our findings provide an elegant access to the quantitative understanding of the electrostatic complexation between proteins and polymeric ligands. We also believe that our results open a new perspective for the rational design of charged polymeric drugs.
A new index for the wintertime southern hemispheric split jet

Abstract. One of the most prominent asymmetric features of the southern hemispheric (SH) circulation is the split jet over Australia and New Zealand in austral winter. Previous studies have developed indices to detect the degree to which the upper-level midlatitude westerlies are split and investigated the relationship between split events and the low-frequency teleconnection patterns, viz. the Antarctic Oscillation (AAO) and the El Nino–Southern Oscillation (ENSO). As the results were inconsistent, the relationship between the wintertime SH split jet and the climate variability indices remains unresolved and is the focus of this study. Until now, all split indices' definitions were based on the specific region where the split jet is recognizable. We consider the split jet as hemispheric rather than a regional feature and propose a new, hemispherical index that is based on the principal components (PCs) of the zonal wind field for the SH winter. A linear combination of PC2 and PC3 of the anomalous monthly (JAS) zonal wind is used to identify split-jet conditions. In a subsequent correlation analysis, our newly defined PC-based split index (PSI) indicates a strong coherence with the AAO. However, this significant relationship is unstable over the analysis period; during the 1980s, the AAO amplitude was higher than the PSI, and vice versa in the 1990s. It is probable that the PSI, as well as the AAO, underlie low-frequency variability on the decadal to centennial timescales, but the analyzed period is too short to draw these conclusions. A regression analysis with the Multivariate ENSO Index points to a nonlinear relationship between PSI and ENSO; i.e., split jets occur during both strong positive and negative phases of ENSO but rarely under “normal” conditions. The Pacific South American (PSA) patterns, defined as the second and third modes of the geopotential height variability at 500 hPa, correlate poorly with the PSI ( rPSA−1 ≈ 0.2 and r PSA - 2 = 0.06), but significantly with the individual components (PCs) of the PSI, revealing an indirect influence on the SH split-jet variability. Our study suggests that the wintertime SH split jet is strongly associated with the AAO, while ENSO is to a lesser extent connected to the PSI. We conclude that a positive AAO phase, as well as both flavors of ENSO and the PSA-1 pattern produce favorable conditions for a SH split event.
The effect of phosphating time on the electrocatalytic activity of nickel phosphide nanorod arrays grown on Ni foam

Recently, highly active, easy-to-make, and efficient bifunctional electrocatalysts have attracted tremendous attention because of their potential applications in clean energy. Herein, we report a simple, one-step approach for fabricating three-dimensional (3D) Ni-P nanorod arrays by direct phosphorization of commercial nickel foam (Ni foam) with different times. When used as a 3D electrode for oxygen evolution reaction, the obtained Ni-P nanorods with two hours of phosphatization treatment display high activity with an overpotential of 270 mV required to generate a current density of 30 mA/cm^2 and excellent stability in 1.0 M KOH. Additionally, the Ni-P nanorod arrays are also highly active for electrocatalyzing the hydrogen evolution reaction in the alkaline media. As a result, the bifunctional Ni-P catalysts enabled a highly performed overall water splitting, in which a low applied external potential of 1.6 V led to a stabilized catalytic current density of 10 mA/cm^2 over 12 h.
Doing Qualitative Field Research in Management Accounting: Positioning Data to Contribute to Theory

In this paper we argue that theory, method, methodology, and knowledge gains in qualitative field studies are intertwined through the ongoing hypothesis development in the field. We develop our argument through a discussion of specific qualitative field studies in management accounting. We emphasise in particular the distinctive role of theory in qualitative research as relating to expression of a subjective reality more than clarification of an objective one. In considering this subjectivity we discuss the ways in which the doing of qualitative research brings to bear discipline on the researcher allowing us to assess the trustworthiness of their accounts. The intention is to develop a more appropriate basis for judging the plausibility of qualitative field studies than notions borrowed from positivistic methodology.
Reforming of CO2-containing natural gas with steam in AC gliding arc discharge for hydrogen production

ABSTRACT In this study, a low-temperature gliding arc discharge system was used to investigate the effects of steam content and operational parameters, i.e. total feed flow rate, applied voltage, and input frequency, on the reforming performance of CO2-containing natural gas. The addition of steam less than 10% was found to enhance both selectivities for hydrogen and carbon monoxide with a significant reduction of power consumptions. The highest hydrogen selectivity and yield with the lowest power consumptions were achieved at a steam content of 10 mol%, a total feed flow rate of 100 cm3/min (corresponding to a very short residence time of 1.37 s), an applied voltage of 13.5 kV and an input frequency of 300 Hz. Under these optimum conditions, the oxidative dehydrogenation reactions to produce hydrogen were dominant with the minimum activities of all undesired reactions of cracking and coupling. Both of the short residence time (1.37 s) with a low bulk temperature (lower than 200°C) in the plasma zone under atmospheric pressure, indicate that the studied plasma reactor (gliding arc system) is superior to conventional catalytic reactors for reforming of natural gas.