Search results for: reaction model

Authors: Le Kang

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According to the nature of the university, as a free and responsible academic community, USR is based on a different foundation —academic responsibility, so the Pyramid and the IC Model of CSR could not fully explain the most distinguished feature of USR. This paper sought to put forward a new model— Ferris Wheel Model, to illustrate the nature of USR and the process of achievement. The Ferris Wheel Model of USR shows the university creates a balanced, fairness and neutrality systemic structure to afford social responsibilities; that makes the organization could obtain a synergistic effect to achieve more extensive interests of stakeholders and wider social responsibilities.

Keywords: USR, achievement model, ferris wheel model, social responsibilities

Procedia PDF Downloads 726

Authors: Helen Dilman, Eyal Oz, Shmuel Hayun, Nahum Frage

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The conventional approach for manufacturing silicon carbide and boron carbide reaction bonded composites is based on infiltrating a ceramic porous preform with molten silicon. The relatively high melting temperature of the silicon infiltrating medium is a drawback of the process. The present contribution is concerned with an approach that allows obtaining reaction bonded composites by pressure-less infiltration at a significantly lower (850-1000oC) temperature range. This approach was applied for the fabrication of fully dense SiC/(Si-Al) and (SiC+B4C)/(Si-Al) composites. The key feature of the approach is based on using Si alloys with low melting temperature and the Mg-vapor atmosphere, under which an adequate wetting between ceramics and liquid alloys for the infiltration process is achieved. In the first set of the experiments ceramic performs compacted from multimodal SiC powders (with the green density of about 27 vol. %) without free carbon addition were infiltrated by Si-20%Al alloy at 950oC. In the second set, 19 vol. % of a fine boron carbide powder was added to SiC powders as a source of carbon. The green density of the SiC-B4C preforms was about 23-25 vol. %. In both cases, successful infiltration was achieved and the composites were fully dense. The density of the composites was about 3g/cm3. For the SiC based composites the hardness value was 750±150HV, Young modulus-280GPa and bending strength-240±30MPa. These values for (SiC-B4C)/(Si-Al) composites (1460±200HV, 317GPa and 360±20MPa) were significantly higher due to the formation of novel ceramics phases. Microstructural characteristics of the composites and their phase composition will be discussed.

Keywords: boron carbide, composites, infiltration, low temperatures, silicon carbide

Procedia PDF Downloads 547

Authors: Moshe Mello, Hilary Rutto, Tumisang Seodigeng, Itumeleng Kohitlhetse

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The accelerating requirement to reach 0% sulfur content in liquid fuels demand researchers to seek efficient alternative technologies to challenge the predicament. In this current study, the adsorption capabilities of modified Cu(I)-Y zeolite were tested for the removal of organosulfur compounds (OSC) present in tire pyrolytic oil (TPO). The π-complexation-based adsorbent was obtained by ion exchanging Y-zeolite with Cu+ cation using liquid phase ion exchange (LPIE). Preparation of the adsorbent involved firstly ion exchange between Na-Y zeolite with a Cu(NO₃)₂ aqueous solution of 0.5M for 48 hours followed by reduction of Cu²⁺ to Cu+. Fixed-bed breakthrough studies for TPO in comparison with model diesel comprising of sulfur compounds such as thiophene, benzothiophenes (BT), and dibenzothiophenes (DBT) showed that modified Cu(I)-Y zeolite is an effective adsorbent for removal of OSC in liquid fuels. The effect of operating conditions such as adsorbent dosage and reaction time were studied to optimize the adsorptive desulfurization process. For model diesel fuel, the selectivity for adsorption of sulfur compounds followed the order DBT> BT> Thiophene. The Cu(I)-Y zeolite is fully regeneratable and this is achieved by a simple procedure of blowing the adsorbent with air at 350 °C, followed by reactivation at 450 °C in a rich helium surrounding.

Keywords: adsorption, desulfurization, TPO, zeolite

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Authors: Akmuhammet Karayev, Hassam Mazhar, Mamdouh Al Harthi

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Polyethylene terephthalate (PET) recycling stands as a pivotal solution in combating plastic pollution and fostering a circular economy. This study addresses the catalytic glycolysis of PET, a key step in its recycling process, using synthesized catalysts. Our focus lies in elucidating the catalytic mechanism, optimizing reaction kinetics, and enhancing reactor design for efficient PET conversion. We synthesized anionic clays tailored for PET glycolysis and comprehensively characterized them using XRD, FT-IR, BET, DSC, and TGA techniques, confirming their suitability as catalysts. Through systematic parametric studies, we optimized reaction conditions to achieve complete PET conversion to bis hydroxy ethylene terephthalate (BHET) with over 75% yield within 2 hours at 200°C, employing a minimal catalyst concentration of 0.5%. These results underscore the catalysts' exceptional efficiency and sustainability, positioning them as frontrunners in catalyzing PET recycling processes. Furthermore, we demonstrated the recyclability of the obtained BHETs by repolymerizing them back to PET without the need for a catalyst. Heating the BHETs in a distillation unit facilitated their conversion back to PET, highlighting the closed-loop potential of our recycling approach. Our work embodies a significant leap in catalytic glycolysis kinetics, driven by sustainable catalysts, offering rapid and high-impact PET conversion while minimizing environmental footprint. This breakthrough not only sets new benchmarks for efficiency in PET recycling but also exemplifies the pivotal role of catalysis and reaction engineering in advancing sustainable materials management.

Keywords: polymer recycling, catalysis, circular economy, glycolysis

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Authors: Irtaza M. Syed, Kaamran Raahemifar

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This paper presents a model predictive control (MPC) of a utility interactive three phase inverter (TPI) for a photovoltaic (PV) system at commercial level. The proposed model uses phase locked loop (PLL) to synchronize TPI with the power electric grid (PEG) and performs MPC control in a dq reference frame. TPI model consists of boost converter (BC), maximum power point tracking (MPPT) control, and a three leg voltage source inverter (VSI). Operational model of VSI is used to synthesize sinusoidal current and track the reference. Model is validated using a 35.7 kW PV system in Matlab/Simulink. Implementation and results show simplicity and accuracy, as well as reliability of the model.

Keywords: model predictive control, three phase voltage source inverter, PV system, Matlab/simulink

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Authors: Samadhan S. Nagane, Sachin S. Kuhire, Prakash P. Wadgaonkar

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Lignocellulose-derived chemicals such as furfural, furandicarboxylic acid, syringol, guaiacol, etc are highly attractive as sustainable alternatives to petrochemicals for the synthesis of monomers and polymers. We wish to report herein the facile synthesis of fully bio-based bisphenols containing pendant furyl group by base-catalyzed condensation of furfural with guaiacol. Bisphenols possessing pendant furyl group represent valuable monomers for the synthesis of a range of polymers which include epoxy resins, polyesters, polycarbonates, poly(aryl ether)s, etc. Several new homo/co-poly(arylene ether sulfone)s have been prepared by the reaction of 4,4(-fluorodiphenyl sulfone (FDS) with 4,4'-(furan-2-ylmethylene)bis(2-methoxyphenol) (BPF) and 4,4(-isopropylidenediphenol (BPA) using different molar ratios of bisphenols. Poly(arylene ether sulfone)s showed inherent viscosities in the range 0.92-1.47 dLg-1 and number average molecular weights (Mn), obtained from gel permeation chromatography (GPC), were in the range 91,300 – 1,31,000. Poly(arylene ether sulfone)s could be cast into tough, transparent and flexible films from chloroform solutions. X-Ray diffraction studies indicated amorphous nature of poly(arylene ether sulfone)s. Poly(arylene ether sulfone)s showed Tg values in the range 179-191 oC. Additionally, the pendant furyl groups in poly(arylene ether sulfone)s provide reactive sites for chemical modifications and cross-linking via Diels-Alder reaction with maleimides and bismaleimides, respectively.

Keywords: bio-based, bisphenols, Diels-Alder reaction, poly(arylene ether sulfone)s

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Authors: S. B. Shahmarova, F. N. Iskandarli, J. T. Zeynalov, F. N. Mammadov, M. M. Mirzayev, F. Y. Bayramov

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The physical, mechanical, and chemical properties of aggregates play an important role in the production of ready-mixed concrete. Furthermore, the alkali-silicate reaction of aggregates is one of the essential factors in construction projects for the durability and longer service life of buildings and construction structures to be built. It is necessary to use the aggregates from the liberated regions of Karabakh and East Zangazur in the preparation of concretes to be produced for reconstruction and renovation projects in those regions. In this regard, the study of the physical and mechanical properties of aggregates in the regions around the Araz River (Fuzuli, Jabrayil, and Zangilan) became a significant issue. So, gravel samples were taken from seven different sources located in the regions around Araz River, where the quarries are planned to be built. The chemical oxide composition of the samples was determined, water absorption and specific gravity tests, chloride, alkali-silicate reaction tests, aggregate crushing strength test, Los Angeles, and frost resistance (into the solution of MgSO₄ and Na₂SO₄) tests were performed, and the results were evaluated in accordance with the relevant standards. As a result, it was determined that the aggregates in the regions around the Araz River (Fuzuli, Jabrayil, and Zangilan) conform to the relative standards and can be used effectively in the production of various concretes to be used for the projects in Karabakh.

Keywords: aggregates of the regions around Araz River (Fuzuli, Jabrayil, and Zangilan), physical and mechanical properties, alkali-silicate reaction, Karabakh, Azerbaijan

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Authors: Ieva Gaide, Violeta Makareviciene

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Increasing environmental pollution is caused by various factors, including the usage of vehicles. Legislation is focused on the increased usage of renewable energy sources for fuel production. Electric car usage is also important; however, it is relatively new and expensive transport. It is necessary to increase the amount of renewable energy in the production of diesel fuel, whereas many agricultural machineries are powered by diesel, as are water vehicles. For this reason, research on biodiesel production is relevant. The majority of studies globally are related to the improvement of conventional biofuel production technologies by applying the transesterification process of oil using alcohol and catalyst. Some of the more recent methods to produce biodiesel are based on heterogeneous catalysis, which has the advantage of easy separation of catalyst from the final product. It is known that a large amount of eggshells is treated as waste; therefore, it is eliminated in landfills without any or with minimal pre-treatment. CaO, which is known as a good catalyst for biodiesel synthesis, is a key component of eggshells. In the present work, we evaluated the catalytic efficiency of eggshells and determined the optimal transesterification conditions to obtain biodiesel that meets the standards. Content CaO in eggshells was investigated. Response surface methodology was used to determine the optimal reaction conditions. Three independent variables were investigated: the molar ratio of alcohol to oil, the amount of the catalyst, and the duration of the reaction. It was obtained that the optimum transesterification conditions when the methanol and eggshells as a heterogeneous catalyst are used and the process temperature is 64°C are the following: the alcohol-to-oil molar ratio 10.93:1, the reaction duration 9.48 h, and the catalyst amount 6.80 wt%. Under these conditions, 97.79 wt% of the ester yield was obtained.

Keywords: heterogeneous catalysis, eggshells, biodiesel, oil

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Authors: Andrea Dragu, Solen Kinayyigit, Valerie Colliere, Karin Karin Philippot, Camelia Bala, Vasile I. Parvulescu

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The production of transportation fuels from biomass has gained a growing attention due to diminishing fossil fuel reserves, rising petroleum prices and increasing concern about global warming. In recent years, renewable hydrocarbons that are completely fungible with fossil fuels have been suggested to be efficiently produced by catalytic deoxygenation of fatty acids and their derivatives viadecarboxylation / decarbonylation. Several triglycerides (tall oil fatty acids) and saturated/unsaturated fatty acids and their corresponding esters were used as feedstocks. Their impact together with the influence of the reaction conditions and the catalyst composition on the nature of the reaction pathways of the deoxygenation of vegetable oils and their derivatives were recently reviewed. Following this state of the art the aim of the present study was the investigation of Pd NPs deposited onto mesoporous carbon supports as active and stable catalysts for the deoxygenation of oleic acid. The catalysts were prepared by the deposition of Pd NPs synthesised following an organometallic route on mesoporous carbons with different characteristics. Experiments were carried out under both batch and flow conditions. They demonstrated that under batch conditions (200 atm; 573K), the extent of the reaction depended, firstly, on the Pd loading and then on the metal dispersion and the oxidation state of palladium, both influenced by the way the support has been treated before the NPs deposition and by the preparation/stabilization methodology of Pd NPs. No aromatic compounds were detected in the reaction products but octadecanol and octadecane were observed in large extents. Under flow conditions (4 atm; 573 K), the conversion of stearic acid was superior to that observed in batch conditions. The product mixture contained over 20% heptadecane. No octadecanol, octadecane, and aromatic compounds were detected. The maxima in performances are obtained after only 0.5 h. After that, the yields in heptadecane suffer from a severe decrease until 3h reaction time. However, at that time, stopping feeding the reactor with oleic acid and flushing the catalyst only with mesitylene recovered the activity and the selectivity of the catalysts. With the complete removal of H2, the analysis revealed the presence of heptadecene in high excess compared to heptadecane (almost 7 to 1), thus suggesting decarbonylation as the main route. ICP-OES measurements indicated no leaching of palladium and simple washing of catalysts with mesitylene allowed recycling without any change in conversion or product distribution. Noteworthy, mesitylene as solvent exhibited no effect in this reaction. In conclusion, this study demonstrates the feasibility of such catalysts for the green production of fuels from biomass.

Keywords: fuels from biomass, green catalyst, Pd nano-particles , recycble catalyst

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Authors: Supakorn Tantisriyanurak, Hussaya Maneesuwan, Thanyalak Chaisuwan, Sujitra Wongkasemjit

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TUD-1 is a siliceous mesoporous material with a three-dimensional amorphous structure of random, interconnecting pores, large pore size, high surface area (400-1000 m2/g), hydrothermal stability, and tunable porosity. However, the significant disadvantage of the mesoporous silicates is few catalytic active sites. In this work, a series of bimetallic Fe and Ti incorporated into TUD-1 framework is successfully synthesized by sol–gel method. The synthesized Fe,Ti-TUD-1 is characterized by various techniques. To study the catalytic activity of Fe, Ti–TUD-1, phenol hydroxylation was selected as a model reaction. The amounts of residual phenol and oxidation products were determined by high performance liquid chromatography coupled with UV-detector (HPLC-UV).

Keywords: iron, phenol hydroxylation, titanium, TUD-1

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Authors: Amreth Chandrasehar

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Machine Learning (ML) Models are developed and run in production to solve various use cases that help organizations to be more efficient and help drive the business. But this comes at a massive development cost and lost business opportunities. According to the Gartner report, 85% of data science projects fail, and one of the factors impacting this is not paying attention to Model Observability. Model Observability helps the developers and operators to pinpoint the model performance issues data drift and help identify root cause of issues. This paper focuses on providing insights into incorporating model observability in model development and operationalizing it in production.

Keywords: model observability, monitoring, drift detection, ML observability platform

Procedia PDF Downloads 117

Authors: Mohd A. Azizan, Mohd Z. Zali

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It is well established that exposure to vibration has an adverse effect on human health, comfort, and performance. However, there is little quantitative knowledge on performance combined with drowsiness level during vibration exposure. This paper reports a study investigating the influence of vibration amplitude on seated occupant reaction time and drowsiness level. Eighteen male volunteers were recruited for this experiment. Before commencing the experiment, total transmitted acceleration measured at interfaces between the seat pan and seatback to human body was adjusted to become 0.2 ms-2 r.m.s and 0.4 ms-2 r.m.s for each volunteer. Seated volunteers were exposed to Gaussian random vibration with frequency band 1-15 Hz at two level of amplitude (low vibration amplitude and medium vibration amplitude) for 20-minutes in separate days. For the purpose of drowsiness measurement, volunteers were asked to complete 10-minutes PVT test before and after vibration exposure and rate their subjective drowsiness by giving score using Karolinska Sleepiness Scale (KSS) before vibration, every 5-minutes interval and following 20-minutes of vibration exposure. Strong evidence of drowsiness was found as there was a significant increase in reaction time and number of lapse following exposure to vibration in both conditions. However, the effect is more apparent in medium vibration amplitude. A steady increase of drowsiness level can also be observed in KSS in all volunteers. However, no significant differences were found in KSS between low vibration amplitude and medium vibration amplitude. It is concluded that exposure to vibration has an adverse effect on human alertness level and more pronounced at higher vibration amplitude. Taken together, these findings suggest a role of vibration in promoting drowsiness, especially at higher vibration amplitude.

Keywords: drowsiness, human vibration, karolinska sleepiness scale, psychomotor vigilance test

Procedia PDF Downloads 287

Authors: N. Tugrul, E. Moroydor Derun, E. Cinar, A. S. Kipcak, N. Baran Acarali, S. Piskin

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Fly ash is an important waste, produced in thermal power plants which causes very important environmental pollutions. For this reason the usage and evaluation the fly ash in various areas are very important. Nearly, 15 million tons/year of fly ash is produced in Turkey. In this study, usage of fly ash with diatomite and molasses for heavy metal (Cd) adsorption from wastewater is investigated. The samples of Seyitomer region fly ash were analyzed by X-ray fluorescence (XRF) and Scanning Electron Microscope (SEM) then diatomite (0 and 1% in terms of fly ash, w/w) and molasses (0-0.75 mL) were pelletized under 30 MPa of pressure for the usage of cadmium (Cd) adsorption in wastewater. After the adsorption process, samples of Seyitomer were analyzed using Optical Emission Spectroscopy (ICP-OES). As a result, it is seen that the usage of Seyitomer fly ash is proper for cadmium (Cd) adsorption and an optimum adsorption yield with 52% is found at a compound with Seyitomer fly ash (10 g), diatomite (0.5 g) and molasses (0.75 mL) at 2.5 h of reaction time, pH:4, 20ºC of reaction temperature and 300 rpm of stirring rate.

Keywords: heavy metal, fly ash, molasses, diatomite, adsorption, wastewater

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Authors: Tao Liu, Qingliang Yu, H. J. H. Brouwers

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Among the reaction products in the alkali-activated ground granulated blast furnace slag (AAS), the layered double hydroxides (LDHs) have a remarkable capacity of chloride and heavy metal ions absorption. The promotion of LDH phases in the AAS matrix can increase chloride resistance. The objective of this study is that use the different dosages of sodium aluminate to activate slag, consequently promoting the formation of in-situ LDH. The hydration kinetics of the sodium aluminate activated slag (SAAS) was tested by the isothermal calorimetry. Meanwhile, the reaction products were determined by X-ray diffraction (XRD), thermogravimetric analysis (TGA), and Fourier-transform infrared spectroscopy (FTIR). The sodium hydroxide-activated slag is selected as the reference. The results of XRD, TGA, and FTIR showed that the formation of LDH in SAAS was increased by the aluminate dosages.

Keywords: ground granulated blast furnace slag, sodium aluminate activated slag, in-situ LDH formation, chloride absorption

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Authors: S. A. Sadegh Zadeh, C. Kambhampati

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Mathematical and computational modellings are the necessary tools for reviewing, analysing, and predicting processes and events in the wide spectrum range of scientific fields. Therefore, in a field as rapidly developing as neuroscience, the combination of these two modellings can have a significant role in helping to guide the direction the field takes. The paper combined mathematical and computational modelling to prove a weakness in a very precious model in neuroscience. This paper is intended to analyse all-or-none principle in Hodgkin-Huxley mathematical model. By implementation the computational model of Hodgkin-Huxley model and applying the concept of all-or-none principle, an investigation on this mathematical model has been performed. The results clearly showed that the mathematical model of Hodgkin-Huxley does not observe this fundamental law in neurophysiology to generating action potentials. This study shows that further mathematical studies on the Hodgkin-Huxley model are needed in order to create a model without this weakness.

Keywords: all-or-none, computational modelling, mathematical model, transmembrane voltage, action potential

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Authors: Emine Teke, Soner Kuşlu, Sabri Çolak, Turan Çalban

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The aim of the present study was to investigate the dissolution kinetics of ulexite in sodium dihydrogen phosphate in a mechanical agitation system and also to declare an alternative reactant to produce the boric acid. Reaction temperature, concentration of sodium dihydrogen phosphate, stirring speed, solid-liquid ratio, and ulexite particle size were selected as parameters. The experimental results were successfully correlated by using linear regression and a statistical program. Dissolution curves were evaluated in order to test the shrinking core models for solid-fluid systems. It was observed that increase in the reaction temperature and decrease in the solid/liquid ratio causes an increase in the dissolution rate of ulexite. The activation energy was found to be 36.4 kJ/mol. The leaching of ulexite was controlled by diffusion through the ash (or product) layer.

Keywords: ulexite, sodium dihydrogen phosphate, leaching kinetics, boron

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Authors: R. H. Hwang, J. H. Park, K. B. Yi

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Nitrous oxide (N2O) is now distinguished as an environmental pollutant. N2O is one of the representative greenhouse gases and N2O is produced by both natural and anthropogenic sources. So, it is very important to reduce N2O. N2O abatement processes are various processes such as HC-SCR, NH3-SCR and decomposition process. Among them, decomposition process is advantageous because it does not use a reducing agent. N2O decomposition is a reaction in which N2O is decomposed into N2 and O2. There are noble metals, transition metal ion-exchanged zeolites, pure and mixed oxides for N2O decomposition catalyst. Among the various catalysts, cobalt-based catalysts derived from hydrotalcites gathered much attention because spinel catalysts having large surface areas and high thermal stabilities. In this study, the effect of promoter and K addition on the activity was compared and analyzed. Co3O4 catalysts for N2O decomposition were prepared by co- precipitation method. Ce and Zr were added during the preparation of the catalyst as promoter with the molar ratio (Ce or Zr) / Co = 0.05. In addition, 1 wt% K2CO3 was doped to the prepared catalyst with impregnation method to investigate the effect of K on the catalyst performance. Characterizations of catalysts were carried out with SEM, BET, XRD, XPS and H2-TPR. The catalytic activity tests were carried out at a GHSV of 45,000 h-1 and a temperature range of 250 ~ 375 ℃. The Co3O4 catalysts showed a spinel crystal phase, and the addition of the promoter increased the specific surface area and reduced the particle and crystal size. It was exhibited that the doping of K improves the catalytic activity by increasing the concentration of Co2+ in the catalyst which is an active site for catalytic reaction. As a result, the K-doped catalyst showed higher activity than the promoter added. Also, it was found through experiments that Co2+ concentration and reduction temperature greatly affect the reactivity.

Keywords: Co₃O4, K-doped, N₂O decomposition, promoter

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Authors: Hyun-Jong Choi, Minjun Kwak, Doo-Won Seo, Sang-Kuk Woo, Sun-Dong Kim

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Solid Oxide Cell(SOC) systems can contribute to the transition to the hydrogen society by utilized as a power and hydrogen generator by the electrochemical reaction with high efficiency at high operation temperature (>750 ℃). La1-xSrxCo1-yFeyO3, which is an air electrode, is occurred stability degradations due to reaction and delamination with yittria stabilized zirconia(YSZ) electrolyte in a water electrolysis mode. To complement this phenomenon SOCs need gadolinium doped ceria(GDC) buffer layer between electrolyte and air electrode. However, GDC buffer layer requires a high sintering temperature and it causes a reaction with YSZ electrolyte. This study carried out low temperature sintering of GDC layer by applying Cu-oxide as a sintering aid. The effect of a copper additive as a sintering aid to lower the sintering temperature for the construction of solid oxide fuel cells (SOFCs) was investigated. GDC buffer layer with 0.25-10 mol% CuO sintering aid was prepared by reacting GDC power and copper nitrate solution followed by heating at 600 ℃. The sintering of CuO-added GDC powder was optimized by investigating linear shrinkage, microstructure, grain size, ionic conductivity, and activation energy of CuO-GDC electrolytes at temperatures ranging from 1100 to 1400 ℃. The sintering temperature of the CuO-GDC electrolyte decreases from 1400 ℃ to 1100 ℃ by adding the CuO sintering aid. The ionic conductivity of the CuO-GDC electrolyte shows a maximum value at 0.5 mol% of CuO. However, the addition of CuO has no significant effects on the activation energy of GDC electrolyte. GDC-LSCF layers were co-sintering at 1050 and 1100 ℃ and button cell tests were carried out at 750 ℃.

Keywords: Co-Sintering, GDC-LSCF, Sintering Aid, solid Oxide Cells

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Authors: Shalini Arora, Sri Sivakumar

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The deep removal of high molecular weight sulphur compounds (e.g., 4,6, dimethyl dibenzothiophene) is challenging due to their steric hindrance. Hydrogenation desulfurization (HYD) pathway is the main pathway to remove these sulfur compounds, and it is mainly governed by the number of type 2 sites. The formation of type 2 sites can be enhanced by modulating the pore structure and the interaction between the active metal and support. To this end, we report the enhanced HDS catalytic activity of ultrasmall NiMo supported on amorphous alumina (A-Al₂O₃) catalysts by one pot colloidal synthesis method followed by calcination and sulfidation. The amorphous alumina (A-Al₂O₃) was chosen as the support due to its lower surface energy, better physicochemical properties, and enhanced acidic sites (due to the dominance of tetra and penta coordinated [Al] sites) than crystalline alumina phase. At 20% metal oxide composition, NiMo supported on A-Al₂O₃ catalyst showed 1.4 and 1.2 times more reaction rate constant and turn over frequency (TOF) respectively than the conventional catalyst (wet impregnated NiMo catalysts) for HDS reaction of dibenzothiophene reactant molecule. A-Al₂O₃ supported catalysts represented enhanced type 2 sites formation (because this catalystpossesses higher sulfidation degree (80%) and NiMoS sites (19.3 x 10¹⁷ sites/mg) with desired optimum stacking degree (2.5) than wet impregnated catalyst at same metal oxide composition 20%) along with higher active metal dispersion, Mo edge site fraction. The experimental observations were also supported by DFT simulations. Lower heat of adsorption (< 4.2 ev for MoS2 interaction and < 3.15 ev for Ni doped MoS2 interaction) values for A-Al₂O₃ confirmed the presence of weaker metal-support interaction in A-Al₂O₃ in contrast to crystalline ℽ-Al₂O3. The weak metal-support interaction for prepared catalysts clearly suggests the higher formation of type 2 sites which leads to higher catalytic activity for HDS reaction.

Keywords: amorphous alumina, colloidal, desulfurization, metal-support interaction

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Authors: Chun-Wei Yeh, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang

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Reducing greenhouse gases or converting them into fuels and chemicals with added value is vital for the environment. Given the enhanced techniques for hydrocarbon extraction in this context, the catalytic conversion of methane to methanol is particularly intriguing for future applications as vehicle fuels and/or bulk chemicals. Metal-organic frameworks (MOFs) have received much attention recently for the oxidation of methane to methanol. In addition, biomimetic material, particulate methane monooxygenase (pMMO), has been reported to convert methane using copper oxide clusters as active sites. Inspired by these, in this study, we considered the well-known MIL-53(Al) MOF as support for copper oxide clusters (Cu2Ox, Cu3Ox) to investigate their reactivity towards methane oxidation using Density Functional Theory (DFT) calculations. The copper oxide clusters (Cu2O2, Cu3O2) are modeled by oxidizing copper clusters (Cu2, Cu3) with two oxidizers, O2 and N2O. The initial C-H bond activation barriers on Cu2O2/MIL-53(Al) and Cu3O2/MIL-53(Al) catalysts are 0.70 eV and 0.64 eV, respectively, and are the rate-determining steps in the overall methane conversion to methanol reactions. The desorption energy of the methanol over the Cu2O/MIL-53(Al) and Cu3O/MIL-53(Al) is 0.71eV and 0.75 eV, respectively. Furthermore, to explore the prospect of catalyst reusability, we considered the different oxidants and proposed the different reaction pathways for completing the reaction cycle and regenerating the active copper oxide clusters. To know the reason for the difference between bi-copper and tri-cooper systems, we also did an electronic analysis. Finally, we calculate the Microkinetic Simulation. The result shows that the reaction can happen at room temperature.

Keywords: DFT study, copper oxide cluster, MOFs, methane conversion

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Authors: Bartosz Olszanski, Zbigniew Nosal, Jacek Rokicki

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An experimental study of cold-jet (nitrogen) reaction control jet system has been carried out to investigate the flow control efficiency for low to moderate jet pressure ratios (total jet pressure p0jet over free stream static pressure in the wind tunnel p∞) and different angles of attack for infinite Mach number equal to 2. An investigation of jet influence was conducted on a flat plate geometry placed in the test section of intermittent supersonic wind tunnel of Department of Aerodynamics, WUT. Various convergent jet nozzle geometries to obtain different jet momentum ratios were tested on the same test model geometry. Surface static pressure measurements, Schlieren flow visualizations (using continuous and photoflash light source), load cell measurements gave insight into the supersonic crossflow interaction for different jet pressure and jet momentum ratios and their influence on the efficiency of side jet control as described by the amplification factor (actual to theoretical net force generated by the control nozzle). Moreover, the quasi-steady numerical simulations of flow through the same wind tunnel geometry (convergent-divergent nozzle plus test section) were performed using ANSYS Fluent basing on Reynolds-Averaged Navier-Stokes (RANS) solver incorporated with k-ω Shear Stress Transport (SST) turbulence model to assess the possible spurious influence of test section walls over the jet exit near field area of interest. The strong bow shock, barrel shock, and Mach disk as well as lambda separation region in front of nozzle were observed as images taken by high-speed camera examine the interaction of the jet and the free stream. In addition, the development of large-scale vortex structures (counter-rotating vortex pair) was detected. The history of complex static pressure pattern on the plate was recorded and compared to the force measurement data as well as numerical simulation data. The analysis of the obtained results, especially in the wake of the jet showed important features of the interaction mechanisms between the lateral jet and the flow field.

Keywords: flow visualization techniques, pressure measurements, reaction control jet, supersonic cross flow

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Authors: Reena D. Souza, Tripti Vats, Prem F. Siril

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Esterification of free fatty acid (oleic acid) and transesterification of waste cooking oil (WCO) with ethanol over graphene oxide (GO), GO-Fe2O3, sulfonated GO (GO-SO3H), and Fe2O3/GO-SO3H catalysts were examined in the present study. Iron oxide supported graphene-based acid catalyst (Fe2O3/GO-SO3H) exhibited highest catalytic activity. GO was prepared by modified Hummer’s process. The GO-Fe2O3 nanocomposites were prepared by the addition of NaOH to a solution containing GO and FeCl3. Sulfonation was done using concentrated sulfuric acid. Transmissionelectron microscopy (TEM) and atomic force microscopy (AFM) imaging revealed the presence of Fe2O3 particles having size in the range of 50-200 nm. Crystal structure was analyzed by XRD and defect states of graphene were characterized using Raman spectroscopy. The effects of the reaction variables such as catalyst loading, ethanol to acid ratio, reaction time and temperature on the conversion of fatty acids were studied. The optimum conditions for the esterification process were molar ratio of alcohol to oleic acid at 12:1 with 5 wt% of Fe2O3/GO-SO3H at 1000C with a reaction time of 4h yielding 99% of ethyl oleate. This is because metal oxide supported solid acid catalysts have advantages of having both strong Brønsted as well as Lewis acid properties. The biodiesel obtained by transesterification of WCO was characterized by 1H NMR and Gas Chromatography techniques. XRD patterns of the recycled catalyst evidenced that the catalyst structure was unchanged up to the 5th cycle, which indicated the long life of the catalyst.

Keywords: Fe₂O₃/GO-SO₃H, Graphene Oxide, GO-Fe₂O₃, GO-SO₃H, WCO

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Authors: Binyam Teferi

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Numerical and theoretical analysis of mixed convection flow of magneto- hydrodynamics micropolar fluid with stretching capillary in the presence of thermal radiation, chemical reaction, viscous dissipation, and heat generation/ absorption have been studied. The non-linear partial differential equations of momentum, angular velocity, energy, and concentration are converted into ordinary differential equations using similarity transformations which can be solved numerically. The dimensionless governing equations are solved by using Runge Kutta fourth and fifth order along with the shooting method. The effect of physical parameters viz., micropolar parameter, unsteadiness parameter, thermal buoyancy parameter, concentration buoyancy parameter, Hartmann number, spin gradient viscosity parameter, microinertial density parameter, thermal radiation parameter, Prandtl number, Eckert number, heat generation or absorption parameter, Schmidt number and chemical reaction parameter on flow variables viz., the velocity of the micropolar fluid, microrotation, temperature, and concentration has been analyzed and discussed graphically. MATLAB code is used to analyze numerical and theoretical facts. From the simulation study, it can be concluded that an increment of micropolar parameter, Hartmann number, unsteadiness parameter, thermal and concentration buoyancy parameter results in decrement of velocity flow of micropolar fluid; microrotation of micropolar fluid decreases with an increment of micropolar parameter, unsteadiness parameter, microinertial density parameter, and spin gradient viscosity parameter; temperature profile of micropolar fluid decreases with an increment of thermal radiation parameter, Prandtl number, micropolar parameter, unsteadiness parameter, heat absorption, and viscous dissipation parameter; concentration of micropolar fluid decreases as unsteadiness parameter, Schmidt number and chemical reaction parameter increases. Furthermore, computational values of local skin friction coefficient, local wall coupled coefficient, local Nusselt number, and local Sherwood number for different values of parameters have been investigated. In this paper, the following important results are obtained; An increment of micropolar parameter and Hartmann number results in a decrement of velocity flow of micropolar fluid. Microrotation decreases with an increment of the microinertial density parameter. Temperature decreases with an increasing value of the thermal radiation parameter and viscous dissipation parameter. Concentration decreases as the values of Schmidt number and chemical reaction parameter increases. The coefficient of local skin friction is enhanced with an increase in values of both the unsteadiness parameter and micropolar parameter. Increasing values of unsteadiness parameter and micropolar parameter results in an increment of the local couple stress. An increment of values of unsteadiness parameter and thermal radiation parameter results in an increment of the rate of heat transfer. As the values of Schmidt number and unsteadiness parameter increases, Sherwood number decreases.

Keywords: thermal radiation, chemical reaction, viscous dissipation, heat absorption/ generation, similarity transformation

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Authors: M. Abdoul-Hakim, a. Zeroual, H. Garmes

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In a route for the preparation of 1,4-benzoxazepine fused to benzimidazole, the use of 2-(2-methoxyphenyl)-benzimidazole or styrene-derived N-tosylaziridine does not give the desired products. On this basis, we theoretically studied this reaction using DFT at the B3LYP/6-31+G(d) level. The analysis of the results shows a preferential nucleophilic attack of 2-(2-fluorophenyl)-benzimidazole on the terminal carbon atom of the Alkylepoxides and on the substituted carbon of N-tosylaziridine. Taking into account the solvent effect (DMF) makes the reactions spontaneous for the opening of epoxides and N-tosylaziridine and disfavors the intramolecularnucleophilic aromatic substitution reaction step of the products of the attack of 2-(2-methoxyphenyl)benzimidazole on an epoxide and those of the opening of N-tosylaziridine, which is consistent with the experiment.

Keywords: alkylepoxides, 4-benzoxazepine fused to benzimidazole imine, benzonitrile N-oxide, DFT, intramolecular nucleophilic aromatic substitution, N-tosyl aziridine

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Authors: Muleya Nqobile, Winston Garira

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We presented a compartmental deterministic multi-scale model which encompass internal plant defensive mechanism and pathogen interaction, then we consider nesting the model into the epidemiological model. The objective was to improve our understanding of the transmission dynamics of within host and between host of Guignardia citricapa Kiely. The inflow of infected class was scaled down to individual level while the outflow was scaled up to average population level. Conceptual model and mathematical model were constructed to display a theoretical framework which can be used for predicting or identify disease pattern.

Keywords: epidemiological model, mathematical modelling, multi-scale modelling, immunological model

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Authors: Abidullah, Basharat Hussain, Jong Seok Kim

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Polymer electrolyte membrane fuel cell (PEMFC) is an electrochemical cell, which undergoes an oxygen reduction reaction to produce electrical energy. Platinum (Pt) metal has been used as a catalyst since its inception, but expensiveness is the major obstacle in the commercialization of fuel cells. Herein a non-precious group metal (NPGM) is employed instead of Pt to reduce the cost of PEMFCs. Manganese dioxide impregnated carbon nanotubes (MnO₂-CNTs composite) is a catalyst having excellent electrochemical properties and offers a better alternative to the Platinum-based PEMFC. The catalyst is synthesized by impregnating the transition metal on large surface carbonaceous CNTs by hydrothermal synthesis techniques. To enhance the catalytic activity and increase the volumetric current density, the sample was pyrolyzed at 800ᵒC under a nitrogen atmosphere. During pyrolysis, the nitrogen was doped in the framework of CNTs. Then the material was treated with acid for removing the unreacted metals and adding oxygen functional group to the CNT framework. This process ameliorates the catalytic activity of the manganese-based catalyst. The catalyst has been characterized by scanning electron microscope (SEM), X-ray diffraction (XRD), and the catalyst activity has been examined by rotating disc electrode (RDE) experiment. The catalyst was strong enough to withstand an austere alkaline environment in experimental conditions and had a high electrocatalytic activity for oxygen reduction reaction (ORR). Linear Sweep Voltammetry (LSV) depicts an excellent current density of -4.0 mA/cm² and an overpotential of -0.3V vs. standard calomel electrode (SCE) in 0.1M KOH electrolyte. Rotating disk electrode (RDE) was conducted at 400, 800, 1200, and 1600 rpm. The catalyst exhibited a higher methanol tolerance and long term durability with respect to commercial Pt/C. The results for MnO₂-CNT show that the low-cost catalyst will supplant the expensive Pt/C catalyst in the fuel cell.

Keywords: carbon nanotubes, methanol fuel cell, oxygen reduction reaction, MnO₂-CNTs

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Authors: Edwin Oviedo, Carlos Linares, Philippe Ayrault, Sylvette Brunet

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Nowadays, light conventional crude oils are going down. Therefore, the exploitation of heavy crude oils has been increasing. Hence, a major quantity of refractory sulfur compounds such as dibenzothiophene (DBT) should be removed. Many efforts have been carried out to modify hydrotreatment typical supports in order to increase hydrodesulfurization (HDS) reactions. The present work shows the synthesis of tertiaries MgFeAl(0.16), MgFeAl(0.32), CoFeAl, ZnFeAl hydrotalcites, as supports of CoMo based catalysts, where 0.16 and 0.32 are the Fe3+/Al3+ molar ratio. Solids were characterized by different techniques (XRD, CO2-TPD, H2-TPR, FT-IR, BET, Chemical Analysis and HRTEM) and tested in the DBT HDS reaction. The reactions conditions were: Temp=325°C, P=40 Bar, H2/feed=475. Results show that the catalysts CoMo/MgFeAl(0.16) and CoMo/MgFeAl(0.32), which were the most basics, reduced the sulfur content from 500ppm to less than 1 ppm, increasing the cyclohexylbenzene content, i.e. presented a higher selective toward the HYD pathway than reference catalyst CoMo/γ- Al2O3. This is suitable for improving the fuel quality due to the increase of the cetane number. These catalysts were also more active to the HDS reaction increasing the direct desulfurization (DDS) way and presented a good stability. It is advantageous when the gas oil centane number should be improved. Cobalt, iron or zinc species inside support could avoid the Co and Mo dispersion or form spinel species which could be less active to hydrodesulfuration reactions, while hydrotalcites containing Mg increases the HDS activity probably due to improved Co/Mo ratio.

Keywords: catalyst, cetane number, dibenzothiophene, diesel, hydrodesulfurization, hydrotreatment, MoS2

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Authors: E. Gil, A. Zepeda, J. Rivera, C. Ben-Youssef, S. Rincón

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Water pollution has become one of the most serious environmental problems. Multiple methods have been proposed for the removal of Pb(II) from contaminated water. Among these, adsorption processes have shown to be more efficient, cheaper and easier to handle with respect to other treatment methods. However, research for adsorbents with high adsorption capacities is still necessary. For this purpose, we proposed in this work the study of metal-organic Framework [Co2(btec)(bipy)(DMF)2]n (MOF-Co) as adsorbent material of Pb (II) in aqueous media. MOF-Co was synthesized by a simple method. Firstly 4, 4’ dipyridyl, 1,2,4,5 benzenetetracarboxylic acid, cobalt (II) and nitrate hexahydrate were first mixed each one in N,N dimethylformamide (DMF) and then, mixed in a reactor altogether. The obtained solution was heated at 363 K in a muffle during 68 h to complete the synthesis. It was washed and dried, obtaining MOF-Co as the final product. MOF-Co was characterized before and after the adsorption process by Fourier transforms infrared spectra (FTIR) and X-ray photoelectron spectroscopy (XPS). The Pb(II) in aqueous media was detected by Absorption Atomic Spectroscopy (AA). In order to evaluate the adsorption process in the presence of Pb(II) in aqueous media, the experiments were realized in flask of 100 ml the work volume at 200 rpm, with different MOF-Co quantities (0.0125 and 0.025 g), pH (2-6), contact time (0.5-6 h) and temperature (298,308 and 318 K). The kinetic adsorption was represented by pseudo-second order model, which suggests that the adsorption took place through chemisorption or chemical adsorption. The best adsorption results were obtained at pH 5. Langmuir, Freundlich and BET equilibrium isotherms models were used to study the adsorption of Pb(II) with 0.0125 g of MOF-Co, in the presence of different concentration of Pb(II) (20-200 mg/L, 100 mL, pH 5) with 4 h of reaction. The correlation coefficients (R2) of the different models show that the Langmuir model is better than Freundlich and BET model with R2=0.97 and a maximum adsorption capacity of 833 mg/g. Therefore, the Langmuir model can be used to best describe the Pb(II) adsorption in monolayer behavior on the MOF-Co. This value is the highest when compared to other materials such as the graphene/activated carbon composite (217 mg/g), biomass fly ashes (96.8 mg/g), PVA/PAA gel (194.99 mg/g) and MOF with Ag12 nanoparticles (120 mg/g).

Keywords: adsorption, heavy metals, metal-organic frameworks, Pb(II)

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Authors: Hyun Kyu Lee, Won Zin Oh, June Hyun Kim, Jin Hee Kim, Sang June Choi, Hak Soo Kim

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The oxidative dissolution of chromium oxide by manganese oxides including permanganate have been widely studied not only for the chemical decontamination of nuclear power plant, but also for the environmental control of the toxic chromate caused by naturally occurring manganese dioxide. However, little attention has been made for the spontaneous reductive decomposition of permanganate in the water, which is a competing reaction with the oxidation of the chromium oxide by permanganate. The objective of this study is to investigate the spontaneous reductive decomposition behavior of permanganate in the water, depending on the variation of acidity, temperature and concentration. Results of the experiments showed that the permanganate reductive decomposition product is manganese dioxide, and this reaction accompanies with the same molar amount of hydrogen ion consumption. Therefore, at the neutral condition (ex. potassium permanganate solution without acidic chemicals), the permanganate do not reduce by itself at any condition of temperature, concentration within the experimental range. From the results, we confirmed that the oxidation reaction for the permanganate reduction is the water oxidation that is accompanying the oxygen evolution. The experimental results on the reductive decomposition behavior of permanganate in the water also showed that the degree and rate of permanganate reduction increases with the temperature, acidity and concentration. The spontaneous decomposition of the permanganates obtained in the studies would become a good reference to select the operational condition, such as temperature, acidity and concentration, for the chemical decontamination of nuclear power plants.

Keywords: permanganate reduction, spontaneous decomposition, water oxidation, acidity, temperature, permanganate concentration, chemical decontamination, nuclear power plant

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Authors: D. S. Malatesh, K. J. Ananda, C. Ansar Kamran, K. Ganesh Udupa

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Dirofilaria repens is a mosquito-borne filarioid nematode of dogs and other carnivores and accidentally affects humans. D. repens is reported in many countries, including India. Subcutaneous dirofilariosis caused by D. repens is a zoonotic disease, widely distributed throughout Europe, Asia, and Africa, with higher prevalence reported in dogs from Sri Lanka (30-60%), Iran (61%) and Italy (21-25%). Dirofilariasis in dogs was diagnosed by detection of microfilariae in blood. Identification of different Dirofilaria species was done by using molecular methods like polymerase chain reaction (PCR). Even though many researchers reported molecular evidence of D. repens across India, to our best knowledge there is no data available on molecular diagnosis of D. repens in dogs and its zoonotic implication in Karnataka state a southern state in India. The aim of the present study was to identify the Dirofilaria species occurring in dogs from Karnataka, India. Out of 310 samples screened for the presence of microfilariae using traditional diagnostic methods, 99 (31.93%) were positive for the presence of microfilariae. Based on the morphometry, the microfilariae were identified as D. repens. For confirmation of species, the samples were subjected to PCR using pan filarial primers (DIDR-F1, DIDR-R1) for amplification of internal transcribed spacer region 2 (ITS2) of the ribosomal DNA. The PCR product of 484 base pairs on agarose gel was indicative of D. repens. Hence, a single PCR reaction using pan filarial primers can be used to differentiate filarial species found in dogs. The present study confirms that dirofilarial species occurring in dogs from Karnataka is D. repens and further sequencing studies are needed for genotypic characterization of D. repens.

Keywords: Dirofilaria repens, molecular characterization, polymerase chain reaction, Karnataka, India

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