Search results for: multicomponent reactions

Authors: Stefanie Rukavina, Sascha Gruss, Steffen Walter, Holger Hoffmann, Harald C. Traue

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OPEN-EmoRecII is an open multimodal corpus with experimentally induced emotions. In the first half of the experiment, emotions were induced with standardized picture material and in the second half during a human-computer interaction (HCI), realized with a wizard-of-oz design. The induced emotions are based on the dimensional theory of emotions (valence, arousal and dominance). These emotional sequences - recorded with multimodal data (mimic reactions, speech, audio and physiological reactions) during a naturalistic-like HCI-environment one can improve classification methods on a multimodal level. This database is the result of an HCI-experiment, for which 30 subjects in total agreed to a publication of their data including the video material for research purposes. The now available open corpus contains sensory signal of: video, audio, physiology (SCL, respiration, BVP, EMG Corrugator supercilii, EMG Zygomaticus Major) and mimic annotations.

Keywords: open multimodal emotion corpus, annotated labels, intelligent interaction

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Authors: Zohreh Derikvand

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Nanoreactors Zr-MCM-41were prepared via the reaction of ZrOCl2, Fumed silica, sodium hydroxide and cethyltrimethyl ammonium bromide under hydrothermal condition. The prepared nanoreactors were characterized by FT-IR spectroscopy, X-ray diffraction (XRD), Scanning electron micrographs (SEM) and nitrogen adsorption-desorption. The XRD pattern of Zr-MCM-41 exhibits a high-intensity (100) and two low-intensity reflections (110 and 200) which are characteristic of hexagonal structure, exhibiting the long-range order and good textural uniformity of mesoporous structure. Based on the green chemistry approach, we report an efficient and environmentally benign protocol to study the catalytic activity of Zr-MCM-41 in the Biginelli type reactions initially. Nanoreactors Zr-MCM-41 were used as highly recoverable and reusable catalyst for synthesis of 3,4-dihydropyrimidin-2(1H)-one, octahydroquinazolinone, benzimidazolo-quinazolineone and 4,6-diarylpyrimidin-2(1H)-one. The methodology offers several advantages such as short reaction time, high yields and simple operation. The catalyst was active up to three cycles.

Keywords: Zr-MCM-41 nanoreactors, Biginelli like reactions, 3, 4-dihydropyrimidin-2(1H)-ones, ctahydroquinazolinones

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Authors: David Ryan, Martin Breugst, Turlough Downes, Peter A. Byrne, Gerard P. McGlacken

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An ambident nucleophile is a nucleophile that possesses two or more distinct nucleophilic sites that are linked through resonance and are effectively “in competition” for reaction with an electrophile. Examples include enolates, pyridone anions, and nitrite anions, among many others. Reactions of ambident nucleophiles and electrophiles are extremely prevalent at all levels of organic synthesis. The principle of hard and soft acids and bases (the “HSAB principle”) is most commonly cited in the explanation of selectivities in such reactions. Although this rationale is pervasive in any discussion on ambident reactivity, the HSAB principle has received considerable criticism. As a result, the principle’s supplantation has become an area of active interest in recent years. This project focuses on developing a model for rationalizing ambident reactivity. Presented here is an approach that incorporates computational calculations and experimental kinetic data to construct Gibbs energy profile diagrams. The preferred site of alkylation of nitrite anion with a range of ‘hard’ and ‘soft’ alkylating agents was established by ¹H NMR spectroscopy. Pseudo-first-order rate constants were measured directly by ¹H NMR reaction monitoring, and the corresponding second-order constants and Gibbs energies of activation were derived. These, in combination with computationally derived standard Gibbs energies of reaction, were sufficient to construct Gibbs energy wells. By representing the ambident system as a series of overlapping Gibbs energy wells, a more intuitive picture of ambident reactivity emerges. Here, previously unexplained switches in reactivity in reactions involving closely related electrophiles are elucidated.

Keywords: ambident, Gibbs, nucleophile, rates

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Authors: Michalina Aniola, Andrzej Katrusiak

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4,4-Bipyridine is an important compound often used in chemical practice and more recently frequently applied for designing new metal organic framework (MoFs). Here we present a systematic high-pressure study of its hydrobromide salt. 4,4-Bipyridine hydrobromide monohydrate, 44biPyHBrH₂O, at ambient-pressure is orthorhombic, space group P212121 (phase a). Its hydrostatic compression shows that it is stable to 1.32 GPa at least. However, the recrystallization above 0.55 GPa reveals a new hidden b-phase (monoclinic, P21/c). Moreover, when the 44biPyHBrH2O is heated to high temperature the chemical reactions of this compound in methanol solution can be observed. High-pressure experiments were performed using a Merrill-Bassett diamond-anvil cell (DAC), modified by mounting the anvils directly on the steel supports, and X-ray diffraction measurements were carried out on a KUMA and Excalibur diffractometer equipped with an EOS CCD detector. At elevated pressure, the crystal of 44biPyHBrH₂O exhibits several striking and unexpected features. No signs of instability of phase a were detected to 1.32 GPa, while phase b becomes stable at above 0.55 GPa, as evidenced by its recrystallizations. Phases a and b of 44biPyHBrH2O are partly isostructural: their unit-cell dimensions and the arrangement of ions and water molecules are similar. In phase b the HOH-Br- chains double the frequency of their zigzag motifs, compared to phase a, and the 44biPyH+ cations change their conformation. Like in all monosalts of 44biPy determined so far, in phase a the pyridine rings are twisted by about 30 degrees about bond C4-C4 and in phase b they assume energy-unfavorable planar conformation. Another unusual feature of 44biPyHBrH2O is that all unit-cell parameters become longer on the transition from phase a to phase b. Thus the volume drop on the transition to high-pressure phase b totally depends on the shear strain of the lattice. Higher temperature triggers chemical reactions of 44biPyHBrH2O with methanol. When the saturated methanol solution compound precipitated at 0.1 GPa and temperature of 423 K was required to dissolve all the sample, the subsequent slow recrystallization at isochoric conditions resulted in disalt 4,4-bipyridinium dibromide. For the 44biPyHBrH2O sample sealed in the DAC at 0.35 GPa, then dissolved at isochoric conditions at 473 K and recrystallized by slow controlled cooling, a reaction of N,N-dimethylation took place. It is characteristic that in both high-pressure reactions of 44biPyHBrH₂O the unsolvated disalt products were formed and that free base 44biPy and H₂O remained in the solution. The observed reactions indicate that high pressure destabilized ambient-pressure salts and favors new products. Further studies on pressure-induced reactions are carried out in order to better understand the structural preferences induced by pressure.

Keywords: conformation, high-pressure, negative area compressibility, polymorphism

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Authors: Durata Haciu, Ozgur Birer

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Zinc acetate solution is sonicated at high power in water and in ethanol in the absence and presence of various peroxides. In the absence of peroxides, the products are zinc oxide and layered hydroxy zinc acetate in water and in ethanol, respectively. Layered basic zinc acetate are prepared for the first time using sonochemical methods. The addition of peroxides alters the reaction mechanisms. In water, insoluble peroxides produce zinc oxides while the water soluble peroxide, i.e.hydrogen peroxide, completely destroyed the structure and casted a doubt on the accepted peroxide initiated mechanism of reactions. In ethanol,peroxide addition caused the reaction mechanism to change and some oxide formation is observed. The reaction mechanism is sensitive to water/ethanol amounts as well as the peroxide to zinc ion mole ratio.Thin zinc oxide wafers (ca. 30 nm) with band gaps of 3.24 eV were obtained.

Keywords: ultrasound, zinc oxide, hydroxy zinc acetate, fenton, peroxide initiation

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Authors: Muhammad Zaman Shakir, Mingfa Yao, Zohaib Iqbal

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This study proposed four Jet fuel surrogate (S1, S2 S3, and 4) with careful selection of seven large hydrocarbon fuel components, ranging from C₉-C₁₆ of higher molecular weight and higher boiling point, adapting the standard molecular distribution size of the actual jet fuel. The surrogate was composed of seven components, including n-propyl cyclohexane (C₉H₁₈), n- propylbenzene (C₉H₁₂), n-undecane (C₁₁H₂₄), n- dodecane (C₁₂H₂₆), n-tetradecane (C₁₄H₃₀), n-hexadecane (C₁₆H₃₄) and iso-cetane (iC₁₆H₃₄). The skeletal jet fuel surrogate reaction mechanism was developed by two approaches, firstly based on a decoupling methodology by describing the C₄ -C₁₆ skeletal mechanism for the oxidation of heavy hydrocarbons and a detailed H₂ /CO/C₁ mechanism for prediction of oxidation of small hydrocarbons. The combined skeletal jet fuel surrogate mechanism was compressed into 128 species, and 355 reactions and thereby can be used in computational fluid dynamics (CFD) simulation. The extensive validation was performed for individual single-component including ignition delay time, species concentrations profile and laminar flame speed based on various fundamental experiments under wide operating conditions, and for their blended mixture, among all the surrogate, S1 has been extensively validated against the experimental data in a shock tube, rapid compression machine, jet-stirred reactor, counterflow flame, and premixed laminar flame over wide ranges of temperature (700-1700 K), pressure (8-50 atm), and equivalence ratio (0.5-2.0) to capture the properties target fuel Jet-A, while the rest of three surrogate S2, S3 and S4 has been validated for Shock Tube ignition delay time only to capture the ignition characteristic of target fuel S-8 & GTL, IPK and RP-3 respectively. Based on the newly proposed HyChem model, another four surrogate with similar components and composition, was developed and parallel validations data was used as followed for previously developed surrogate but at high-temperature condition only. After testing the mechanism prediction performance of surrogates developed by the decoupling methodology, the comparison was done with the results of surrogates developed by the HyChem model. It was observed that all of four proposed surrogates in this study showed good agreement with the experimental measurements and the study comes to this conclusion that like the decoupling methodology HyChem model also has a great potential for the development of oxidation mechanism for heavy alkanes because of applicability, simplicity, and compactness.

Keywords: computational fluid dynamics, decoupling methodology Hychem, jet fuel, surrogate, skeletal mechanism

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Authors: Nadjet Mekaouche, Hanane Zitouni, Fatma Boudia, Habiba Fetati, A. Saleh, A. Lardjam, H. Geniaux, A. Coubret, H. Toumi

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Medicines have undeniably played a major role in prolonging shelf life and improving quality. The absolute efficacy of the drug remains a lever for innovation, its benefit/risk balance is not always assured and it does not always have the expected effects. Prior to marketing, knowledge about adverse drug reactions is incomplete. Once on the market, phase IV drug studies begin. For years, the drug was prescribed with less care to a large number of very heterogeneous patients and often in combination with other drugs. It is at this point that previously unknown adverse effects may appear, hence the need for the implementation of a pharmacovigilance system. Pharmacovigilance represents all methods for detecting, evaluating, informing and preventing the risks of adverse drug reactions. The most severe adverse events occur frequently in hospital and that a significant proportion of adverse events result in hospitalizations. In addition, the consequences of hospital adverse events in terms of length of stay, mortality and costs are considerable. It, therefore, appears necessary to develop ‘hospital pharmacovigilance’ aimed at reducing the incidence of adverse reactions in hospitals. The most widely used monitoring method in pharmacovigilance is spontaneous notification. However, underreporting of adverse drug reactions is common in many countries and is a major obstacle to pharmacovigilance assessment. It is in this context that this study aims to describe the experience of the pharmacovigilance service at the University Hospital of Oran (EHUO). This is a retrospective study extending from 2011 to 2017, carried out on archived records of declarations collected at the level of the EHUO Pharmacovigilance Department. Reporting was collected by two methods: ‘spontaneous notification’ and ‘active pharmacovigilance’ targeting certain clinical services. We counted 217 statements. It involved 56% female patients and 46% male patients. Age ranged from 5 to 78 years with an average of 46 years. The most common adverse reaction was drug toxidermy. For the drugs in question, they were essentially according to the ATC classification of anti-infectives followed by anticancer drugs. As regards the evolution of declarations by year, a low rate of notification was noted in 2011. That is why we decided to set up an active approach at the level of some services where a resident of reference attended the staffs every week. This has resulted in an increase in the number of reports. The declarations came essentially from the services where the active approach was installed. This highlights the need for ongoing communication between all relevant health actors to stimulate reporting and secure drug treatments.

Keywords: adverse drug reactions, hospital, pharmacovigilance, spontaneous notification

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Authors: Melaku Takele Abate, Abbi Lemma Wodajo, Adula Bekele Hunde

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This study aimed at exploring mathematics teachers' reactions, learning, school leaders’ support, and use of the Lesson Study for Transformative Assessment (LSforTA) program ideas in practice. The LSforTA program was new, and therefore, a local and grounded approach was needed to examine teachers’ knowledge and skills acquired using LSforTA. So, a design-based research approach was selected to evaluate and refine the LSforTA approach. The results showed that LSforTA increased teachers' knowledge and use of different levels of mathematics assessment tasks. The program positively affected teachers' practices of transformative assessment and enhanced their knowledge and skills in assessing students in a transformative way. The paper concludes how the LSforTA procedures were adapted in response to this evaluation and provides suggestions for future development and research.

Keywords: classroom assessment, feedback practices, lesson study, mathematics, design-based research

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Authors: Mirko Ante, Şeniz Sörgel, Andreas Bund

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Li-S- (Lithium-Sulfur-) battery systems provide very high specific gravimetric energy (2600 Wh/kg) and volumetric energy density (2800Wh/l). Hence, Li-S batteries are one of the key technologies for both the upcoming electromobility and stationary applications. Furthermore, the Li-S battery system is potentially cheap and environmentally benign. However, the technical implementation suffers from cycling stability, low charge and discharge rates and incomplete understanding of the complex polysulfide reaction mechanism. The aim of this work is to develop an effective electrocatalyst for the polysulfide reactions so that the electrode kinetics of the sulfur half-cell will be improved. Accordingly, the overvoltage will be decreased, and the efficiency of the cell will be increased. An enhanced electroactive surface additionally improves the charge and discharge rates. To reach this goal, functionalized electrocatalytic coatings are investigated to accelerate the kinetics of the polysulfide reactions. In order to determine a suitable electrocatalyst, apparent exchange current densities of a variety of materials (Ni, Co, Pt, Cr, Al, Cu, ITO, stainless steel) have been evaluated in a polysulfide containing electrolyte by potentiodynamic measurements and a Butler-Volmer fit including diffusion limitation. The samples have been examined by Scanning Electron Microscopy (SEM) after the potentiodynamic measurements. Up to now, our work shows that cobalt is a promising material with good electrocatalytic properties for the polysulfide reactions and good chemical stability in the system. Furthermore, an electrodeposition from a modified Watt’s nickel electrolyte with a sulfur source seems to provide an autocatalytic effect, but the electrocatalytic behavior decreases after several cycles of the current-potential-curve.

Keywords: electrocatalyst, energy storage, lithium sulfur battery, sulfur electrode materials

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Authors: G. Korotcenkov, V. Brinzari, B. K. Cho

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The thermoelectric properties of nano-scaled In₂O₃:Sn films deposited by spray pyrolysis are considered in the present report. It is shown that multicomponent In₂O₃:Sn-based films are promising material for the application in thermoelectric devices. It is established that the increase in the efficiency of thermoelectric conversion at C_Sn~5% occurred due to nano-scaled structure of the films studied and the effect of the grain boundary filtering of the low energy electrons. There are also analyzed the limitations that may appear during such material using in devices developed for the market of thermoelectric generators and refrigerators. Studies showed that the stability of nano-scaled film’s parameters is the main problem which can limit the application of these materials in high temperature thermoelectric converters.

Keywords: energy conversion technologies, thermoelectricity, In2O3-based films, power factor, nanocomposites, stability

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Authors: Johannes J. Schneider, Mathias S. Weyland, Peter Eggenberger Hotz, William D. Jamieson, Oliver Castell, Alessia Faggian, Rudolf M. Füchslin

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In the description of the origin of life, there are still some open gaps, e.g., the formation of macromolecules cannot be fully explained so far. The Kauffman model proposes the existence of autocatalytic sets of macromolecules which mutually catalyze reactions leading to each other’s formation. Usually, this model is simulated in one well-stirred pot only, with a continuous inflow of small building blocks, from which larger molecules are created by a set of catalyzed ligation and cleavage reactions. This approach represents the picture of the primordial soup. However, the conditions on the early Earth must have differed geographically, leading to spatially different outcomes whether a specific reaction could be performed or not. Guided by this picture, the Kauffman model is simulated in a large number of containers in parallel, with neighboring containers being connected by diffusion. In each container, only a subset of the overall reaction set can be performed. Under specific conditions, this approach leads to a larger probability for the existence of an autocatalytic metabolism than in the original Kauffman model.

Keywords: agglomeration, autocatalytic set, differential equation, Kauffman model

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Authors: C. Rajalakshmi, Vibin Ipe Thomas

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Sonogashira coupling reactions are widely employed in the synthesis of molecules of biological and pharmaceutical importance. Copper catalyzed Sonogashira coupling reactions are gaining importance owing to the low cost and less toxicity of copper as compared to the palladium catalyst. In the present work, a detailed computational study has been carried out on the Sonogashira coupling reaction between aryl halides and terminal alkynes catalyzed by Copper (I) species with trans-1, 2 Diaminocyclohexane as ligand. All calculations are performed at Density Functional Theory (DFT) level, using the hybrid Becke3LYP functional. Cu and I atoms are described using an effective core potential (LANL2DZ) for the inner electrons and its associated double-ζ basis set for the outer electrons. For all other atoms, 6-311G+* basis set is used. We have identified that the active catalyst species is a neutral 3-coordinate trans-1,2 diaminocyclohexane ligated Cu (I) alkyne complex and found that the oxidative addition and reductive elimination occurs in a single step proceeding through one transition state. This is owing to the ease of reductive elimination involving coupling of Csp2-Csp carbon atoms and the less stable Cu (III) intermediate. This shows the mechanism of copper catalyzed Sonogashira coupling reactions are quite different from those catalyzed by palladium. To gain further insights into the mechanism, substrates containing various functional groups are considered in our study to traverse their effect on the feasibility of the reaction. We have also explored the effect of ligand on the catalytic cycle of the coupling reaction. The theoretical results obtained are in good agreement with the experimental observation. This shows the relevance of a combined theoretical and experimental approach for rationally improving the cross-coupling reaction mechanisms.

Keywords: copper catalysed, density functional theory, reaction mechanism, Sonogashira coupling

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Authors: Yusra Tariq

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The Grass 37 gene is presently known in tomatoes, which are the source of healthy substances such as ascorbic acid, polyphenols, carotenoids and nutrients. It has a significant impact on the growth and development of humans. The GRASS 37 gene is a plant Transcription factor group assuming significant parts in various reactions of different Abiotic stresses such as (drought, salinity, thermal stresses, temperature, and bright waves) which could highly affect the growth. Tomatoes are very sensitive to temperature, and their growth or production occurs optimally in a temperature range from 21 C to 29.5 C during the daytime and from 18.5 C to 21 C during the night. This protein acts as a positive regulator of salt stress response and abscisic acid signaling. This study summarizes the structure characterized by molecular formula and protein-binding domains by different bioinformatics tools such as Expasy translate tool, Expasy Portparam, Swiss Prot and Inter Pro Scan, Clustal W tool regulatory procedure of GRASS gene components, also their reactions to both biotic and Abiotic stresses.

Keywords: GRAS37, gene, bioinformatics, tool

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Authors: Sokol Isaraj, Lorela Bendo

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Botulinum toxin is the most commonly used treatment to reduce the appearance of dynamic facial wrinkles. It can smooth out wrinkles and restore a more youthful appearance. Although allergic reactions after botox injection are rare, care should be taken by the physician to diagnose the condition and provide suitable treatment in time. The authors report a case of allergic reaction with angioedema to abobotulinumtoxin A. A 50-year-old woman complaining of dynamic wrinkles was injected in a private clinic with Dysport. After two weeks, she returned to the clinic for the touch-up session. Thirty minutes after the completion of the injections in the crow’s feet area, she described the feeling of mild pain and warmth in the injected area, followed by angioedema. The symptoms couldn’t be controlled by IM corticosteroid, and the patient was referred to a hospital center. After adequate systemic treatment for four days, there was a resolution of the symptoms. Despite the reported safety of abobotulinumtoxin A, this case warns practitioners of unpredictably adverse reactions, which require rapid recognition and intravenous support.

Keywords: botulinum toxin, side effects, angioedema, injections

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Authors: Zhenhua Wei, Gabriel Falzone, Bu Wang, Laurent Pilon, Gaurav Sant

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The production of ordinary Portland cement (OPC) is a CO₂ intensive process. Specifically, cement clinkering reactions require not only substantial energy in the form of heat, but also result in the release of CO₂, from limestone decarbonation and the combustion of fuel. To overcome this CO₂ intensive process, clinkering-free cementation is demonstrated by the carbonation of fly ash; i.e., a by-product of coal combustion. It is shown that in moist environments and at sub-boiling temperatures, calcium-rich fly ashes readily react with gas-phase CO₂ to provide cementation. After seven days of CO₂ exposure at 75°C, such formulations achieve a compressive strength on the order of 35 MPa and take-up 9% CO₂ (by mass of the solid). On the other hand, calcium-deficient fly ashes, due to their lack of alkalinity (i.e., abundance of mobile Ca or Mg), show little if any potential for CO₂ uptake and strength gain. The role of the CO₂ concentration and processing temperature are discussed and linked to the progress of reactions, and the development of microstructure. The outcomes demonstrate a means for enabling clinkering-free cementation while enabling beneficial utilization of CO₂ and fly ash; i.e., two abundant but underutilized industrial by-products.

Keywords: fly ash, carbonation, concrete, strength

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Authors: Yeidy Sorani Montenegro Camacho, Samir Bensaid, Nunzio Russo, Debora Fino

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LiFeO2 nano-powders were prepared via solution combustion synthesis (SCS) method and were used as carbon gasification catalyst in a reduced atmosphere. The gasification of soot with CO2 and H2O in the presence of CO and H2 (syngas atmosphere) were also investigated under atmospheric conditions using a fixed-bed micro-reactor placed in an electric, PID-regulated oven. The catalytic bed was composed of 150 mg of inert silica, 45 mg of carbon (Printex-U) and 5 mg of catalyst. The bed was prepared by ball milling the mixture at 240 rpm for 15 min to get an intimate contact between the catalyst and soot. A Gas Hourly Space Velocity (GHSV) of 38.000 h-1 was used for the tests campaign. The furnace was heated up to the desired temperature, a flow of 120 mL/min was sent into the system and at the same time the concentrations of CO, CO2 and H2 were recorded at the reactor outlet using an EMERSON X-STREAM XEGP analyzer. Catalytic and non-catalytic soot gasification reactions were studied in a temperature range of 120°C – 850°C with a heating rate of 5 °C/min (non-isothermal case) and at 650°C for 40 minutes (isothermal case). Experimental results show that the gasification of soot with H2O and CO2 are inhibited by the H2 and CO, respectively. The soot conversion at 650°C decreases from 70.2% to 31.6% when the CO is present in the feed. Besides, the soot conversion was 73.1% and 48.6% for H2O-soot and H2O-H2-soot gasification reactions, respectively. Also, it was observed that the carbon gasification in mixed atmosphere, i.e., when simultaneous carbon gasification with CO2 and steam take place, with H2 and CO as co-reagents; the gasification reaction is strongly inhibited by CO and H2, as well has been observed in single atmospheres for the isothermal and non-isothermal reactions. Further, it has been observed that when CO2 and H2O react with carbon at the same time, there is a passive cooperation of steam and carbon dioxide in the gasification reaction, this means that the two gases operate on separate active sites without influencing each other. Finally, despite the extreme reduced operating conditions, it has been demonstrated that the 32.9% of the initial carbon was gasified using LiFeO2-catalyst, while in the non-catalytic case only 8% of the soot was gasified at 650°C.

Keywords: soot gasification, nanostructured catalyst, reducing environment, syngas

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Authors: Humraaz Kaja, Kofi Mensah, Frasia Oosthuizen

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Background and Aim: Vilazodone was approved in 2011 as an antidepressant to treat the major depressive disorder. As a relatively new drug, it is not clear if all adverse effects have been identified. The aim of this study was to review the adverse effects reported to the WHO Programme for International Drug Monitoring (PIDM) in order to add to the knowledge about the safety profile and adverse effects caused by vilazodone. Method: Data on adverse effects reported for vilazodone was obtained from the database VigiAccess managed by PIDM. Data was extracted from VigiAccess using Excel® and analyzed using descriptive statistics. The data collected was compared to the patient information leaflet (PIL) of Viibryd® and the FDA documents to determine adverse drug reactions reported post-marketing. Results: A total of 9708 adverse events had been recorded on VigiAccess, of which 6054 were not recorded on the PIL and the FDA approval document. Most of the reports were received from the Americas and were for adult women aged 45-64 years (24%, n=1059). The highest number of adverse events reported were for psychiatric events (19%; n=1889), followed by gastro-intestinal effects (18%; n=1839). Specific psychiatric disorders recorded included anxiety (316), depression (208), hallucination (168) and agitation (142). The systematic review confirmed several psychiatric adverse effects associated with the use of vilazodone. The findings of this study suggested that these common psychiatric adverse effects associated with the use of vilazodone were not known during the time of FDA approval of the drug and is not currently recorded in the patient information leaflet (PIL). Conclusions: In summary, this study found several adverse drug reactions not recorded in documents emanating from clinical trials pre-marketing. This highlights the importance of continued post-marketing surveillance of a drug, as well as the need for further studies on the psychiatric adverse events associated with vilazodone in order to improve the safety profile.

Keywords: adverse drug reactions, pharmacovigilance, post-marketing surveillance, vilazodone

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Authors: Evgeniia Shavrina, Yan Zeng, Boo Cheong Khoo, Vinh-Tan Nguyen

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The present paper is aimed at providing a review of error sources in cryogenic metering by Coriolis flowmeters (CFMs). Whereas these flowmeters allow accurate water metering, high uncertainty and low repeatability are commonly observed at cryogenic fluid metering, which is often necessary for effective renewable energy production and storage. The sources of these issues might be classified as general and cryogenic specific challenges. A conducted analysis of experimental and theoretical studies shows that material behaviour at cryogenic temperatures, composition variety, and multiphase presence are the most significant cryogenic challenges. At the same time, pipeline diameter limitation, ambient vibration impact, and drawbacks of the installation may be highlighted as the most important general challenges of cryogenic metering by CFM. Finally, the techniques, which mitigate the impact of these challenges are reviewed, and future development direction is indicated.

Keywords: Coriolis flowmeter, cryogenic, multicomponent flow, multiphase flow

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Authors: Tatiana A. Dolenko, Sergey A. Burikov, Alexander O. Efitorov, Sergey A. Dolenko

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In this study, a comparative analysis of the approaches associated with the use of neural network algorithms for effective solution of a complex inverse problem – the problem of identifying and determining the individual concentrations of inorganic salts in multicomponent aqueous solutions by the spectra of Raman scattering of light – is performed. It is shown that application of artificial neural networks provides the average accuracy of determination of concentration of each salt no worse than 0.025 M. The results of comparative analysis of input data compression methods are presented. It is demonstrated that use of uniform aggregation of input features allows decreasing the error of determination of individual concentrations of components by 16-18% on the average.

Keywords: inverse problems, multi-component solutions, neural networks, Raman spectroscopy

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Authors: Tamene Keneni, Tibebu Yohannes

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The prevalence of autism spectrum disorder (ASD) in general and autism in particular is on the rise globally, and the need for evidence-based intervention and care for children with autism has grown, too. However, evidence on autism is scanty in developing countries, including Ethiopia. With the aim to help fill the gap and paucity in research into the issue, the main purpose of this study is to explore, better understand, and document the experiences and perceptions of parents of children with autism. To this end, we used a qualitative survey to collect data from a convenient sample of parents raising a child with autism. The data collected were subjected to qualitative analysis that yielded several themes and subthemes, including late diagnosis, parents’ reactions to diagnosis, sources of information during and after diagnosis, differing reactions to having a child with autism from siblings, extended family members, and the larger community, attribution of autism to several causes by the community, lack of recognition and open discussion of autism and lack of appropriated public educational and health care services for children with autism and their parents. The themes and subthemes identified were discussed in light of existing literature, and implications for practice were drawn.

Keywords: ASD, autism, children with autism, raising children with autism

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Authors: Mohammad Reza Ghaani, Michele Catti

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The reduction of CoO/Fe₂O₃ oxides supported on carbon xerogels was studied to elucidate the effect of nano-size distribution of the catalyst in carbon matrices. Resorcinol formaldehyde xerogels were synthesized, impregnated with iron and cobalt nitrates, and subsequently heated to obtain the oxides. The mechanism of oxide reduction to metal was investigated by in-situ synchrotron X-ray diffraction in dynamic, non-isothermal conditions. Kinetic profiles of the reactions were obtained by plotting the diffraction intensities of selected Bragg peaks vs. temperature. The extracted Temperature-Programmed-Reduction (TPR) diagrams were analyzed by appropriate kinetic models, leading to best results with the Avrami-Erofeev model for all reduction reactions considered. The activation energies for the two-step reduction of iron oxide were 65 and 37 kJmol⁻¹, respectively. The average value for the reduction of CoO to Co was found to be around 21 kJ mol⁻¹. Such results may contribute to develop efficient and inexpensive non-noble metal-based catalysts in element form, e.g., Fe, Co, via heterogenization of metal complexes on mesoporous supports.

Keywords: non-isothermal kinetics, carbon aerogel, in-situ synchrotron X-ray diffraction, reduction mechanisms

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Authors: J. Hidalgo de Quintana, I. Stoner, M. Tackett, G. Doran, C. Rafferty, A. Windemuth, J. Tytell, D. Pregibon

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We have developed the Multiplexed Circulating microRNA assay that allows the detection of up to 68 microRNA targets per sample. The assay combines particle­based multiplexing, using patented Firefly hydrogel particles, with single­ step RT-PCR signal. Thus, the Circulating microRNA assay leverages PCR sensitivity while eliminating the need for separate reverse transcription reactions and mitigating amplification biases introduced by target­-specific qPCR. Furthermore, the ability to multiplex targets in each well eliminates the need to split valuable samples into multiple reactions. Results from the Circulating microRNA assay are interpreted using Firefly Analysis Workbench, which allows visualization, normalization, and export of experimental data. To aid discovery and validation of biomarkers, we have generated fixed panels for Oncology, Cardiology, Neurology, Immunology, and Liver Toxicology. Here we present the data from several studies investigating circulating and tumor microRNA, showcasing the ability of the technology to sensitively and specifically detect microRNA biomarker signatures from fluid specimens.

Keywords: biomarkers, biofluids, miRNA, photolithography, flowcytometry

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Authors: Helen Durgante, Mariana F. Sparremberger, Flavia C. Bernardes, Debora D. DellAglio

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Health promotion programmes for retirees, based on Positive Psychology perspectives for the development of strengths and virtues, demand broadened empirical investigation in Brazil. In the case of evidence-based applied research, it is suggested feasibility studies are conducted prior to efficacy trials of the intervention, in order to identify and rectify possible faults in the design and implementation of the intervention. The aim of this study was to evaluate the feasibility of a multicomponent Positive Psychology programme for health promotion of retirees, based on Cognitive Behavioural Therapy and Positive Psychology perspectives. The programme structure included six weekly group sessions (two hours each) encompassing strengths such as Values and self-care, Optimism, Empathy, Gratitude, Forgiveness, and Meaning of life and work. The feasibility criteria evaluated were: Demand, Acceptability, Satisfaction with the programme and with the moderator, Comprehension/Generalization of contents, Evaluation of the moderator (Social Skills and Integrity/Fidelity), Adherence, and programme implementation. Overall, 11 retirees (F=11), age range 54-75, from the metropolitan region of Porto Alegre-RS-Brazil took part in the study. The instruments used were: Qualitative Admission Questionnaire; Moderator Field Diary; the Programme Evaluation Form to assess participants satisfaction with the programme and with the moderator (a six-item 4-point likert scale), and Comprehension/Generalization of contents (a three-item 4-point likert scale); Observers’ Evaluation Form to assess the moderator Social Skills (a five-item 4-point likert scale), Integrity/Fidelity (a 10 item 4-point likert scale), and Adherence (a nine-item 5-point likert scale). Qualitative data were analyzed using content analysis. Descriptive statistics as well as Intraclass Correlations coefficients were used for quantitative data and inter-rater reliability analysis. The results revealed high demand (N = 55 interested people) and acceptability (n = 10 concluded the programme with overall 88.3% frequency rate), satisfaction with the program and with the moderator (X = 3.76, SD = .34), and participants self-report of Comprehension/Generalization of contents provided in the programme (X = 2.82, SD = .51). In terms of the moderator Social Skills (X = 3.93; SD = .40; ICC = .752 [IC = .429-.919]), Integrity/Fidelity (X = 3.93; SD = .31; ICC = .936 [IC = .854-.981]), and participants Adherence (X = 4.90; SD = .29; ICC = .906 [IC = .783-.969]), evaluated by two independent observers present in each session of the programme, descriptive and Intraclass Correlation results were considered adequate. Structural changes were introduced in the intervention design and implementation methods, as well as the removal of items from questionnaires and evaluation forms. The obtained results were satisfactory, allowing changes to be made for further efficacy trials of the programme. Results are discussed taking cultural and contextual demands in Brazil into account.

Keywords: feasibility study, health promotion, positive psychology intervention, programme evaluation, retirees

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Authors: Kun-Ting Song, Christian Schott, Peter Schneider, Sebastian Watzele, Regina Kluge, Elena Gubanova, Aliaksandr S. Bandarenka

Abstract:

The combination of electrochemical impedance spectroscopy (EIS) and the hydrodynamic technique like rotation disc electrode (RDE) provides a critical method for quantitively investigating mechanisms of hydrogen evolution reaction (HER) in acidic and alkaline media. Pt5Gd represented higher HER activities than polycrystalline Pt (Pt(pc)) by means of the surface strain effects. The model of the equivalent electric circuit to fit the impedance data under the RDE configurations is developed. To investigate the relative reaction contribution, the ratio of the charge transfer reactions of the Volmer-Heyrovsky and Volmer-Tafel pathways on Pt and Pt5Gd electrodes is determined. The ratio remains comparably similar in acidic media, but it changes in alkaline media with Volmer–Heyrovsky pathway dominating. This combined approach of EIS and RDE can help to study the electrolyte effects and other essential reactions for electrocatalysis in future work.

Keywords: hydrogen evolution reaction, electrochemical impedance spectroscopy, hydrodynamic methods, electrocatalysis, electrochemical interface

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Authors: Intisar Al Busaidi, Rashid Al Maamari, Daowoud Al Mahroqi, Mahvash Karimi

Abstract:

In recent years, some research studies have been performed on the hybrid application of polymer and low salinity water flooding (LSWF). Numerous technical and economic benefits of low salinity polymer flooding (LSPF) have been reported. However, as with any EOR technology, there are various risks involved in using LSPF. Ions exchange between porous media and brine is one of the Crude oil/ brine/ rocks (COBR) reactions that is identified as a potential risk in LSPF. To the best of our knowledge, this conclusion was drawn based on bulk rheology measurements, and no explanation was provided on how water chemistry changed in the presence of polymer. Therefore, this study aimed to understand rock/ brine interactions with high and low salinity brine in the absence and presence of polymer with Omani reservoir core plugs. Many single-core flooding experiments were performed with low and high salinity polymer solutions to investigate the influence of partially hydrolyzed polyacrylic amide with different brine salinities on cation exchange reactions. Ion chromatography (IC), total organic carbon (TOC), rheological, and pH measurements were conducted for produced aqueous phase. A higher increase in pH and lower polymer adsorption was observed in LSPF compared with conventional polymer flooding. In addition, IC measurements showed that all produced fluids in the absence and presence of polymer showed elevated Ca²⁺, Mg²⁺, K+, Cl- and SO₄²⁻ ions compared to the injected fluids. However, the divalent cations levels, mainly Ca²⁺, were the highest and remained elevated for several pore volumes in the presence of LSP. The results are in line with rheological measurements where the highest viscosity reduction was recorded with the highest level of Ca²⁺ production. Despite the viscosity loss due to cation exchange reactions, LSP can be an attractive alternative to conventional polymer flooding in the Marmul field.

Keywords: polymer, ions, exchange, recovery, low salinity

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Authors: M. D. Stelescu, E. Manaila, G. Craciun, D. Ighigeanu

Abstract:

The goal of the paper is to present the results regarding the influence of the irradiation dose and amount of multifunctional monomer trimethylol-propane trimethacrylate (TMPT) on ethylene-propylene-diene terpolymer rubber (EPDM) mixtures irradiated in electron beam. Blends, molded on an electrically heated laboratory roller mill and compressed in an electrically heated hydraulic press, were irradiated using the ALID 7 of 5.5 MeV linear accelerator in the dose range of 22.6 kGy to 56.5 kGy in atmospheric conditions and at room temperature of 25 °C. The share of cross-linking and degradation reactions was evaluated by means of sol-gel analysis, cross-linking density measurements, FTIR studies and Charlesby-Pinner parameter (p₀/q₀) calculations. The blends containing different concentrations of TMPT (3 phr and 9 phr) and irradiated with doses in the mentioned range have present the increasing of gel content and cross-linking density. Modified and new bands in FTIR spectra have appeared, because of both cross-linking and chain scission reactions.

Keywords: electron beam irradiation, EPDM rubber, crosslinking density, gel fraction

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Authors: Doo Ki Lee, Kumaresh Selvakumar, Man Young Kim

Abstract:

Catalytic combustion is an environmentally friendly technique to combust fuels in gas turbines. In this paper, the behavior of surface reaction rate on catalytic combustion is studied with respect to the heterogeneous oxidation of methane-air mixture in a catalytic reactor. Plug flow reactor (PFR), the simplified single catalytic channel assists in investigating the catalytic combustion phenomenon over the Pt catalyst by promoting the desired chemical reactions. The numerical simulation with multi-step elementary surface reactions is governed by the availability of free surface sites onto the catalytic surface and thereby, the catalytic combustion characteristics are demonstrated by examining the rate of the reaction for lean fuel mixture. Further, two different surface reaction mechanisms are adopted and compared for surface reaction rates to indicate the controlling heterogeneous reaction for better fuel conversion. The performance of platinum catalyst under heterogeneous reaction is analyzed under the same temperature condition, where the catalyst with the higher kinetic rate of reaction would have a maximum catalytic activity for enhanced methane catalytic combustion.

Keywords: catalytic combustion, heterogeneous reaction, plug flow reactor, surface reaction rate

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Authors: Jure Galović, Peter Hofmann

Abstract:

Thermochemical energy storage (TCES), as a long-term and lossless energy storage principle, provides a contribution for the reduction of greenhouse emissions of mobile applications, such as passenger vehicles with an internal combustion engine. A prototype of a TCES system, based on reversible sorption reactions of LiBr composite and methanol has been designed at Vienna University of Technology. In this paper, the selection of reactive and inert carrier materials as well as the design of heat exchangers (reactor vessel and evapo-condenser) was reviewed and the cycle stability under real operating conditions was investigated. The performance of the developed system strongly depends on the environmental temperatures, to which the reactor vessel and evapo-condenser are exposed during the phases of thermal conversion. For an integration of the system into mobile applications, the functionality of the designed prototype was proved in numerous conducted cycles whereby no adverse reactions were observed.

Keywords: dynamic applications, LiBr composite, methanol, performance of TCES system, sorption process, thermochemical energy storage

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Authors: Keerthi S. Shetty, Annappa Basava

Abstract:

In recent years, modelling of biological systems represented by biochemical reactions has become increasingly important in Systems Biology. Biological systems represented by biochemical reactions are highly stochastic in nature. Probabilistic model is often used to describe such systems. One of the main challenges in Systems biology is to combine absolute experimental data into probabilistic model. This challenge arises because (1) some molecules may be present in relatively small quantities, (2) there is a switching between individual elements present in the system, and (3) the process is inherently stochastic on the level at which observations are made. In this paper, we describe a novel idea of combining absolute experimental data into probabilistic model using tool R2. Through a case study of the Transcription Process in Prokaryotes we explain how biological systems can be written as probabilistic program to combine experimental data into the model. The model developed is then analysed in terms of intrinsic noise and exact sampling of switching times between individual elements in the system. We have mainly concentrated on inferring number of genes in ON and OFF states from experimental data.

Keywords: systems biology, probabilistic model, inference, biology, model

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Authors: Al-Bogami Abdullah Saad

Abstract:

We reported the environmental benign synthesis of chalcones, 2-pyrazolines and cyclohexanones under microwave irradiation. Chalcones were obtained by the condensation of each of 2-hydroxyacetophenone derivatives with α-naphthaldehyde under microwave irradiation. The condensation reactions of each of synthesized chalcones with phenyl hydrazine under microwave irradiation in the presence of dry acetic acid as a cyclizing agent gave 2-pyrazolines. Also, the new cyclohexenone derivatives, valuable intermediates to synthesize fused heterocycles, have been prepared by the cyclocondensation of each of hydroxychalcones with ethyl acetoacetate. The structures of the synthesized compounds were elucidated by Infrared (IR) spectrometry, Nuclear Magnetic Resonance (NMR), Mass Spectrometry(MS) and elmental analysis. The results indicate that unlike classical heating, microwave irradiation results in higher yields with shorter and cleaner reactions. The synthesized compounds were screened for antimicrobial activity against Staphylococcus aureus, Escherichia coli, Candida Albicans and Aspergillus niger. We clarified the effects of different substituents in the tested compounds on the obtaind antibacterial activities and antifungal activities.

Keywords: microwave irradiation, 2-Hydroxyacetophenone, α-Naphthaldehyde, pyrazoline, cyclohexenone, antimicrobial activity

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