Search results for: "click" chemistry
312 CFD Analysis of Flow Regimes of Non-Newtonian Liquids in Chemical Reactor
Authors: Nenashev Yaroslav, Russkin Oleg
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The mixing process is one of the most important and critical stages in many industrial sectors, such as chemistry, pharmaceuticals, and the food industry. When designing equipment with mixing impellers, technology developers often encounter working environments with complex physical properties and rheology. In such cases, the use of computational fluid dynamics tools is an excellent solution to mitigate risks and ensure the stable operation of the equipment. The research focuses on one of the designed reactors with mixing impellers intended for polymer synthesis. The study describes an approach to modeling reactors of similar configurations, taking into account the complex properties of the mixed liquids using the computational fluid dynamics (CFD) method. To achieve this goal, a complex 3D model was created, accurately replicating the functionality of chemical equipment. The model allows for the assessment of the hydrodynamic behavior of the reaction mixture inside the reactor, consideration of heat release due to the reaction, and the heat exchange between the reaction mixture and the cooling medium. The results indicate that the choice of the type and size of the mixing device significantly affects the efficiency of the mixing process inside the chemical reactor.Keywords: CFD, mixing, blending, chemical reactor, non-Newton liquids, polymers
Procedia PDF Downloads 22311 Synthesis, Electrochemical and Fluorimetric Analysis of Caffeic Cinnamic and Acid-Conjugated Hemorphin Derivatives Designed as Potential Anticonvulsant Agents
Authors: Jana Tchekalarova, Stela Georgieva, Petia Peneva, Petar Todorov
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In the present study, a series of bioconjugates of N-modified hemorphine analogs containing second pharmacophore cinnamic acids (CA) or caffeic (KA) were synthesized by a traditional solid-phase Fmoc chemistry method for peptide synthesis. Electrochemical and fluorimetrical analysis and in vivo anticonvulsant activity in mice were conducted on the compounds. The three CA acids (H4-CA, H5-CA, and H7-CA) and three KA acids (H4-KA, H5-KA, and H7-KA)-conjugated hemorphine derivatives showed dose-dependent anticonvulsant activity in the maximal electroshock test (MES) in mice. The KA-conjugated H5-KA derivate was the only compound that suppressed clonic seizures at the lowest dose of 0.5 µg/mouse in the scPTZ test. The activity against the psychomotor seizures in the 6-Hz test was detected only for the H4-CA (0.5 µg) and H4-KA (0.5 µg and 1 µg), respectively. The peptide derivates did not exhibit neurotoxicity in the rotarod test. Our findings suggest that conjugated CA and KA hemorphine peptides can be used as a background for developing hemorphin-related analogs with anticonvulsant activity. Acknowledgements: This study is funded by the European Union-NextGenerationEU, through the National Recovery and Resilience Plan of the Republic of Bulgaria, project № BG-RRP-2.004-0002, "BiOrgaMCT".Keywords: hemorphins, caffeic/cinnamic acid, anticonvulsant activity, electrochemistry, fluorimetry
Procedia PDF Downloads 90310 A Digital Environment for Developing Mathematical Abilities in Children with Autism Spectrum Disorder
Authors: M. Isabel Santos, Ana Breda, Ana Margarida Almeida
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Research on academic abilities of individuals with autism spectrum disorder (ASD) underlines the importance of mathematics interventions. Yet the proposal of digital applications for children and youth with ASD continues to attract little attention, namely, regarding the development of mathematical reasoning, being the use of the digital technologies an area of great interest for individuals with this disorder and its use is certainly a facilitative strategy in the development of their mathematical abilities. The use of digital technologies can be an effective way to create innovative learning opportunities to these students and to develop creative, personalized and constructive environments, where they can develop differentiated abilities. The children with ASD often respond well to learning activities involving information presented visually. In this context, we present the digital Learning Environment on Mathematics for Autistic children (LEMA) that was a research project conducive to a PhD in Multimedia in Education and was developed by the Thematic Line Geometrix, located in the Department of Mathematics, in a collaboration effort with DigiMedia Research Center, of the Department of Communication and Art (University of Aveiro, Portugal). LEMA is a digital mathematical learning environment which activities are dynamically adapted to the user’s profile, towards the development of mathematical abilities of children aged 6–12 years diagnosed with ASD. LEMA has already been evaluated with end-users (both students and teacher’s experts) and based on the analysis of the collected data readjustments were made, enabling the continuous improvement of the prototype, namely considering the integration of universal design for learning (UDL) approaches, which are of most importance in ASD, due to its heterogeneity. The learning strategies incorporated in LEMA are: (i) provide options to custom choice of math activities, according to user’s profile; (ii) integrates simple interfaces with few elements, presenting only the features and content needed for the ongoing task; (iii) uses a simple visual and textual language; (iv) uses of different types of feedbacks (auditory, visual, positive/negative reinforcement, hints with helpful instructions including math concept definitions, solved math activities using split and easier tasks and, finally, the use of videos/animations that show a solution to the proposed activity); (v) provides information in multiple representation, such as text, video, audio and image for better content and vocabulary understanding in order to stimulate, motivate and engage users to mathematical learning, also helping users to focus on content; (vi) avoids using elements that distract or interfere with focus and attention; (vii) provides clear instructions and orientation about tasks to ease the user understanding of the content and the content language, in order to stimulate, motivate and engage the user; and (viii) uses buttons, familiarly icons and contrast between font and background. Since these children may experience little sensory tolerance and may have an impaired motor skill, besides the user to have the possibility to interact with LEMA through the mouse (point and click with a single button), the user has the possibility to interact with LEMA through Kinect device (using simple gesture moves).Keywords: autism spectrum disorder, digital technologies, inclusion, mathematical abilities, mathematical learning activities
Procedia PDF Downloads 109309 Impacts of Human Settlement Development on Highland View Wetland in Bizana, South Africa
Authors: Fikile Xaki, Zendy Magayiyana
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The increasing population and urbanization, with the demand for land and development, has had adverse impacts on wetland areas which has resulted in changing the hydrology and water chemistry of wetlands, affecting the water supply and water quality in urban areas like the Highland View, a residential area in Mbizana, South Africa. The settlement development in Highland View has led to wetland degradation due to land uses like agriculture and conversion of wetland for settlement development. Interviews with the local community were conducted to show how settlement development on wetland affects them. The results indicated that the environmental rights of people as according to Section 24 of the South African Constitution are compromised, and sustainable development was not put into consideration during development. With the results from the survey - through questionnaires for the Mbizana Local Municipality and the community, it was clear that the community needs education and capacity building on wetland management and conservation. Geographic Information Systems (GIS) was used to map physical properties of the Highland View wetland and houses built on the wetland. With all the information gathered from the research, it was clear that local municipality, together with hydrologists, needs to develop an environmental management framework to protect the wetlands.Keywords: sustainable development, wetlands, human settlement, water
Procedia PDF Downloads 335308 Preliminary Study of Material Composition of Wreathed Hornbill (Rhycticeros undulatus) Nest Cover Entrance in Mount Ungaran
Authors: Margareta Rahayuningsih, Siti Alimah, Novita Hermayani, Misbahul Munir
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Wreathed Hornbill (Rhycticeros undulatus) was a protected bird that we can found in Mount Ungaran. It is known that the bird have been breeding and nesting on the mountain. The objective of the research was to analysis the materials composition of the Wreathed Hornbill nest wall plaster. The study was carried out in Curug Lawe and Gunung Gentong, Mount Ungaran Central Java. Nest wall plaster samples were collected from nest cavities were used by hornbill but after they left from the nest. The nest tree species on Gunung Gentong was Syzygium antisepticum and Syzigium glabratum on Curug Lawe. Materials analysis used proximate analysis and have been done on Chemistry Laboratory of Semarang State University. The result of proximate analysis showed that the material composition of nest wall plaster such as water, proteins. lipid, carbohydrate, and ash between Curug Lawe and Gunung Gentong was different. Except Carbohidrate, the highest componen showed in the nest wall plaster on Gunung Gentong.Keywords: Mount Ungaran, nest cover entrance, Rhyticeros undulatus, proximate analysis
Procedia PDF Downloads 243307 Transformation of Glycals to Chiral Fused Aromatic Cores via Annulative π-Extension Reaction with Arynes
Authors: Nazar Hussain, Debaraj Mukherjee
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Carbohydrate-derived chiral intermediates which contain arrays of defined stereocenters have found enormous applications in organic synthesis due to their inherent functional group, stereochemical and structural diversities as well as their ready availability. Stereodiversity of these classes of molecules has motivated synthetic organic chemistry over the years. One major challenge is control of relative configuration during construction of acyclic fragments. Here, we show that The Diels Alder addition of arynes to appropriately substituted vinyl/aryl glycals followed by π-extension via pyran ring opening smoothly furnished meta-disubstituted fused aromatic cores containing a stereo-defined orthogonally protected chiral side chain. The method is broad in terms of aryl homologation affording benzene, naphthalene, and phenanthrene derivatives. Base-induced deprotonation followed by cleavage of the allylic C-O bond appears to be the crucial steps leading to the development of aromaticity, which is the driving force behind the annulative π-extension process. The present protocol can be used for the synthesis of meta-disubstituted naphthalene aldehydes and substrates for aldolases.Keywords: vinyl/C-2 aryl glycal, arynes, cyclization, ring opening
Procedia PDF Downloads 250306 Effects of Raw Bee Propolis and Water or Ethanol Extract of Propolis on Performance, Immune System and Some Blood Parameters on Broiler Bredeers
Authors: Hasan Alp Sahin, Ergin Ozturk
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The effects of raw bee propolis (RP) and water (WEP) or ethanol (EEP) extract of propolis on growth performance, selected immune parameters (IgA, IgY and IgM) and some blood parameters such as aspartate aminotransferase, alanine aminotransferase, trygliceride, total protein, albumin, calcium, phosphorus, total antioxidant status and total oxidant status were determined. The study was conducted between 15th and 20th weeks (6 weeks) and used a total of 48 broiler breeder pullets (Ross-308). The broiler breeder in control group was fed diet without propolis whereas the birds in RP, WEP and EEP groups were fed diets with RP, WEP and EEP at the level of 1200, 400 and 400 ppm, respectively. All pullets were fed mash form diet with 15% crude protein and 2800 ME kcal/kg. All propolis forms had not a beneficial effect on any studied parameters compared to control group (P > 0.05). The results of the study indicated that both the level of the active matters supplied from the bee propolis has no enough beneficial effect on performance, some immune and blood parameters on broiler breeders or they did not have such a level that would cause a beneficial effect on these variables.Keywords: antioxidant, bee product , poultry breeders, growth performance, immune parameters, blood chemistry
Procedia PDF Downloads 256305 Construction of QSAR Models to Predict Potency on a Series of substituted Imidazole Derivatives as Anti-fungal Agents
Authors: Sara El Mansouria Beghdadi
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Quantitative structure–activity relationship (QSAR) modelling is one of the main computer tools used in medicinal chemistry. Over the past two decades, the incidence of fungal infections has increased due to the development of resistance. In this study, the QSAR was performed on a series of esters of 2-carboxamido-3-(1H-imidazole-1-yl) propanoic acid derivatives. These compounds have showed moderate and very good antifungal activity. The multiple linear regression (MLR) was used to generate the linear 2d-QSAR models. The dataset consists of 115 compounds with their antifungal activity (log MIC) against «Candida albicans» (ATCC SC5314). Descriptors were calculated, and different models were generated using Chemoffice, Avogadro, GaussView software. The selected model was validated. The study suggests that the increase in lipophilicity and the reduction in the electronic character of the substituent in R1, as well as the reduction in the steric hindrance of the substituent in R2 and its aromatic character, supporting the potentiation of the antifungal effect. The results of QSAR could help scientists to propose new compounds with higher antifungal activities intended for immunocompromised patients susceptible to multi-resistant nosocomial infections.Keywords: quantitative structure–activity relationship, imidazole, antifungal, candida albicans (ATCC SC5314)
Procedia PDF Downloads 79304 Estimation of Serum Levels of Calcium and Inorganic Phosphorus in Breast Cancer Patients
Authors: Safa Safdar
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Breast cancer is a type of cancer which is developed by the formation of a tumor on the breast. This tumor invades and causes different electrolyte imbalance. The present study was designed to measure the serum calcium and inorganic phosphorous levels and to check the frequency of hypercalcemia and hypophosphatemia in breast cancer patients. Serum calcium and phosphorous levels of fifty breast cancer women of 18-70 years of age group and fifty healthy women of same age group were measured by using semi-automated chemistry analyzer ( Humalyzer 3000, Human, Germany ). Significant variation in these levels was observed. The mean calcium value in BC patients was higher 9.398 mg/dl as compared to controls which were 8.694 mg/dl. Whereas the mean value of inorganic phosphorus level was lower 4.060 mg/dl in BC patients as compared to controls having 4.456 mg/dl. In this study, the frequency of hypercalcemia in Breast cancer patients was 10% i.e. only 10 out of 50 Breast cancer patients were suffering from hypercalcemia. Whereas the frequency of hypophosphatemia in this study was only 2 % i.e. only 1 out of 50 patients was suffering from hypophosphatemia. Thus it is concluded that there is a significant change in serum calcium and inorganic phosphorous levels in Breast cancer patients as the disease progresses. So, this study will be helpful for the clinicians to maintain serum calcium and phosphorous levels in Breast cancer patients and also preventing them from further complications.Keywords: serum analysis, calcium, inorganic phosphorus, hpercalcemia hypophosphatemia
Procedia PDF Downloads 287303 Exchange Bias in Ceramics: From Polyol Made CoFe₂O₄-core@CoO-Shell NPs to Nanostructured Ceramics
Authors: N. Flores-Martinez, G. Franceschin, T. Gaudisson, J.-M. Greneche, R. Valenzuela-Monjaras, S. Ammar
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Tailoring bulk materials keeping their nanoscale properties is the daydream of material scientists. But especially in magnetism, this single desire can revolutionize our everyday life. Now, thanks to the methods of synthesis, based on the combination of colloidal chemistry (CC) to flash sintering (FS), customizing magnets becomes each time more 'easy', 'cheap' and 'clean'. Although by CC we can obtain straightway nanopowders with good magnetic featuring, like exchange bias (EB) phenomenon, it does not result so attractive for applications. Since a solid material is simple to manipulate and integrate in a device, many consolidation methods have been tested aiming to keep the nanopowders characteristics after consolidation. Unfortunately, the lack of structural crystalline arrangement and the grain growth worsen the magnetic properties. In this work, we exhibit, for the first-time author’s best knowledge, the EB in sintered ceramics, starting from CoFe₂O₄-core@CoO-shell NPs obtained by CC. Despite the fact that EB field is about 28 mT in ceramics and it is not yet considered for applications, this work opens an alternative in the permanent magnets fabrication through a FS method, the spark plasma sintering, starting from CC synthesized nanopowders.Keywords: core-shell nanoparticles, exchange bias, nanostructured ceramics, spark plasma sintering
Procedia PDF Downloads 144302 Lab Activities for Introducing Nanoscience to Teachers and Students
Authors: Riam Abu-Much, Muhamad Hugerat
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Nanoscience has become one of the main science fields in the world; its importance is reflected in both society and industry; therefore, it is very important to intensify educational programs among teachers and students that aim to introduce "Nano Concepts" to them. Two different lab activities were developed for demonstrating the importance of nanoscale materials using unique points of view. In the first, electrical conductive films made of silver nanoparticles were fabricated. The silver nanoparticles were protected against aggregation using electrical conductive polypyrrole, which acts also as conductive bridge between them. The experiments show a simpler way for fabricating conductive thin film than the much more complicated and costly conventional method. In the second part, the participants could produce emulsions of liposome structures using Phosphatidylcholine as a surfactant, and following by minimizing the size of it from micro-scale to nanometer scale (400 nm), using simple apparatus called Mini-Extruder, in that way the participants could realize the change in solution transparency, and the effect of Tyndall when the size of the liposomes is reduced. Freshmen students from the Academic Arab College for Education in Haifa, Israel, who are studying to become science teachers, participated in this lab activity as part of the course "Chemistry in the Lab". These experiments are appropriate for teachers, high school and college students.Keywords: case study, colloid, emulsion, liposome, surfactant
Procedia PDF Downloads 197301 Wall Heat Flux Mapping in Liquid Rocket Combustion Chamber with Different Jet Impingement Angles
Authors: O. S. Pradeep, S. Vigneshwaran, K. Praveen Kumar, K. Jeyendran, V. R. Sanal Kumar
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The influence of injector attitude on wall heat flux plays an important role in predicting the start-up transient and also determining the combustion chamber wall durability of liquid rockets. In this paper comprehensive numerical studies have been carried out on an idealized liquid rocket combustion chamber to examine the transient wall heat flux during its start-up transient at different injector attitude. Numerical simulations have been carried out with the help of a validated 2d axisymmetric, double precision, pressure-based, transient, species transport, SST k-omega model with laminar finite rate model for governing turbulent-chemistry interaction for four cases with different jet intersection angles, viz., 0o, 30o, 45o, and 60o. We concluded that the jets intersection angle is having a bearing on the time and location of the maximum wall-heat flux zone of the liquid rocket combustion chamber during the start-up transient. We also concluded that the wall heat flux mapping in liquid rocket combustion chamber during the start-up transient is a meaningful objective for the chamber wall material selection and the lucrative design optimization of the combustion chamber for improving the payload capability of the rocket.Keywords: combustion chamber, injector, liquid rocket, rocket engine wall heat flux
Procedia PDF Downloads 481300 Nonclassical Antifolates: Synthesis, Biological Evaluation and Molecular Modeling Study of Some New Quinazolin-4-One Analogues as Dihydrofolate Reductase Inhibitors
Authors: Yomna Ibrahim El-Gazzar, Hussien Ibrahim El-Subbagh, Hanan Hanaa Georgey, Ghada S. Hassan Hassan
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Dihydrofolate reductase (DHFR) is an enzyme that has pivotal importance in biochemistry and medicinal chemistry. It catalyzes the reduction of dihydrofolate to tetrahydrofolate and intimately couples with thymidylate synthase. Thymidylate synthase is a crucial enzyme that catalyzes the reductive methylation of (dUMP) to (dTMP) utilizing N5, N10-methylenetetrahydrofolate as a cofactor. A new series of 2-substituted thio-quinazolin-4-one analogs was designed that possessed electron withdrawing or donating functional groups (Cl or OCH3) at position 6- or 7-, 4-methoxyphenyl function at position 3-.The thiol function is used to connect to either 1,2,4-triazole, or 1,3,4-thiadiazole via a methylene bridge. Most of the functional groups designed to be accommodated on the quinazoline ring such as thioether, alkyl to increase lipid solubility of polar compounds, a character very much needed in the nonclassical DHFR inhibitors. The target compounds were verified with spectral data and elemental analysis. DHFR inhibitions, as well as antitumor activity, were applied on three cell lines (MCF-7, CACO-2, HEPG-2).Keywords: nonclassical antifolates, DHFR Inhibitors, antitumor activity, quinazoline ring
Procedia PDF Downloads 385299 PDMS-Free Microfluidic Chips Fabrication and Utilisation for Pulsed Electric Fields Applications
Authors: Arunas Stirke, Neringa Bakute, Gatis Mozolevskis
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A technology of microfluidics is an emerging tool in the field of biology, medicine and chemistry. Microfluidic device is also known as ‘lab-on-a-chip’ technology [1]. In moving from macro- to microscale, there is unprecedented control over spatial and temporal gradients and patterns that cannot be captured in conventional Petri dishes and well plates [2]. However, there is not a single standard microfluidic chip designated for all purposes – every different field of studies needs a specific microchip with certain geometries, inlet/outlet, channel depth and other parameters to precisely regulate the required function. Since our group is studying an effect of pulsed electric field (PEF) to the cells, we have manufactured a microfluidic chip designated for high-throughput electroporation of cells. In our microchip, a cell culture chamber is divided into two parallel channels by a membrane, meanwhile electrodes for electroporation are attached to the wall of the channels. Both microchannels have their own inlet and outlet, enabling injection of transfection material separately. Our perspective is to perform electroporation of mammalian cells in two different ways: (1) plasmid and cells are injected in the same microchannel and (2) injected into separate microchannels. Moreover, oxygen and pH sensors are integrated on order to analyse cell viability parameters after PEF treatment.Keywords: microfluidics, chip, fabrication, electroporation
Procedia PDF Downloads 77298 Characteristics Features and Action Mechanism of Some Country Made Pistols
Authors: Ajitesh Pal, Arpan Datta Roy, H. K. Pratihari
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The different illegal firearms crudely made by skilled gunsmith from scrap materials are popularly known as country made firearms. Such firearms along with improvised ammunition are clandestinely marketed at the cheaper price without any license to the extremist group, criminal, poachers and firearm lovers. As per National Crime Records Bureau (NCRB), MHA, Govt of India about 80% firearm cases are committed by country made/improvised firearms. The ballistic division of the laboratory has examined a good number of cases. The analysis of firearm cases received for forensic examination revealed that 7.65mm calibre pistols mostly improvised firearm are commonly used in firearm related crime cases. In the present communication, physical parameters and other characteristics features of some 7.65mm calibre pistols have been discussed in detail. The detailed study on country made (CM) firearm will help to prepare a database related to type of material used, origin of the raw material and tools used for inscription. The study also includes to establish the chemistry of propellants & head stamp pattern. The database will be helpful to the firearm examiners, researchers, students pursuing study on forensic science as reference material.Keywords: improvised pistol, stringent gun law, working mechanism, parameters, database
Procedia PDF Downloads 66297 Microstructural and Tribological Properties of Thermally Sprayed High Entropy Alloys Coating
Authors: Abhijith N. V., Abhijit Pattnayak, Deepak Kumar
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Nowadays, a group of alloys, namely high entropy alloys (HEA), because of their excellent properties. However, the fabrication of HEAs requires multistage techniques, especially mill-ing, sieving, compaction, sintering, inert media, etc. These processes are laborious, costly, time-oriented, and unsuitable for commercial application. This study adopted a single-stage process-based HVOF thermal spray to develop HEA coating on SS304L substrates. The wear behavior of the deposited HEA coating was explored under different milling time durations (5h, 10h, and 15h, respectively). The effect of feedstock preparation, microstructure, surface chemistry, and mechanical and metallurgical properties on wear resistance was also investigated. The microstructure and composition of both coating and feedstock were evaluated by scanning electron microscopy (SEM) and energy dispersive spectroscopy (EDS) analysis. Finally, the phase distribution was correlated by X-ray diffraction (XRD ) analysis. The results showed that 15h milled powder coating indicated better tribological than the base substrate and 5h,10h milled powder coating. A chemically stable Body Centered Cubic (BCC) solid solution phase was generated within the 15h milled powder-coated system, which resulted in superior tribological properties.Keywords: high entropy alloys coating, wear mechanism, HVOF coating, microstructure
Procedia PDF Downloads 87296 Opportunity Integrated Assessment Facilitating Critical Thinking and Science Process Skills Measurement on Acid Base Matter
Authors: Anggi Ristiyana Puspita Sari, Suyanta
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To recognize the importance of the development of critical thinking and science process skills, the instrument should give attention to the characteristics of chemistry. Therefore, constructing an accurate instrument for measuring those skills is important. However, the integrated instrument assessment is limited in number. The purpose of this study is to validate an integrated assessment instrument for measuring students’ critical thinking and science process skills on acid base matter. The development model of the test instrument adapted McIntire model. The sample consisted of 392 second grade high school students in the academic year of 2015/2016 in Yogyakarta. Exploratory factor analysis (EFA) was conducted to explore construct validity, whereas content validity was substantiated by Aiken’s formula. The result shows that the KMO test is 0.714 which indicates sufficient items for each factor and the Bartlett test is significant (a significance value of less than 0.05). Furthermore, content validity coefficient which is based on 8 expert judgments is obtained at 0.85. The findings support the integrated assessment instrument to measure critical thinking and science process skills on acid base matter.Keywords: acid base matter, critical thinking skills, integrated assessment instrument, science process skills, validity
Procedia PDF Downloads 315295 Estimation of Transition and Emission Probabilities
Authors: Aakansha Gupta, Neha Vadnere, Tapasvi Soni, M. Anbarsi
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Protein secondary structure prediction is one of the most important goals pursued by bioinformatics and theoretical chemistry; it is highly important in medicine and biotechnology. Some aspects of protein functions and genome analysis can be predicted by secondary structure prediction. This is used to help annotate sequences, classify proteins, identify domains, and recognize functional motifs. In this paper, we represent protein secondary structure as a mathematical model. To extract and predict the protein secondary structure from the primary structure, we require a set of parameters. Any constants appearing in the model are specified by these parameters, which also provide a mechanism for efficient and accurate use of data. To estimate these model parameters there are many algorithms out of which the most popular one is the EM algorithm or called the Expectation Maximization Algorithm. These model parameters are estimated with the use of protein datasets like RS126 by using the Bayesian Probabilistic method (data set being categorical). This paper can then be extended into comparing the efficiency of EM algorithm to the other algorithms for estimating the model parameters, which will in turn lead to an efficient component for the Protein Secondary Structure Prediction. Further this paper provides a scope to use these parameters for predicting secondary structure of proteins using machine learning techniques like neural networks and fuzzy logic. The ultimate objective will be to obtain greater accuracy better than the previously achieved.Keywords: model parameters, expectation maximization algorithm, protein secondary structure prediction, bioinformatics
Procedia PDF Downloads 472294 Synthetic, Characterization and Biological Studies of Bis(Tetrathiomolybdate) Compounds of Pt (II), Pd (II) and Ni (II)
Authors: V. K. Srivastava
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The chemistry of compounds containing transition metals bound to sulfur containing ligands has been actively studied. Interest in these compounds arises from the identification of the biological importance of iron-sulfur containing proteins as well as the unusual behaviour of several types of synthetic metal-sulfur complexes. Metal complexes (C₆H₅)₄P)₂ Pt(Mos₄)₂, (C₆H₅)₄P)₂ Pd(MoS₄)₂, (C₆H₅)₄P)₂ Ni(MoS₄)₂ of bioinorganic relevance were investigated. The complexes [M(M'S₄)₂]²⁻ were prepared with high yield and purity as salts of the variety of organic cations. The diamagnetism and spectroscopic properties of these complexes confirmed that their structures are essentially equivalent with two bidentate M'S₄²⁻ ligands coordinated to the central d⁸ metal in a square planer geometry. The interaction of the complexes with CT-DNA was studied. Results showed that metal complexes increased DNA's relative viscosity and quench the fluorescence intensity of EB bound to DNA. In antimicrobial activities, all complexes showed good antimicrobial activity higher than ligand against gram positive, gram negative bacteria and fungi. The antitumor properties have been tested in vitro against two tumor human cell lines, Hela (derived from cervical cancer) and MCF-7 (derived from breast cancer) using metabolic activity tests. Result showed that the complexes are promising chemotherapeutic alternatives in the search of anticancer agents.Keywords: anti cancer, biocidal, DNA binding, spectra
Procedia PDF Downloads 154293 Chemical and Mineralogical Properties of Soils from an Arid Region of Misurata-Libya: Treated Wastewater Irrigation Impacts
Authors: Khalifa Alatresh, Mirac Aydin
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This research explores the impacts of irrigation by treated wastewater (TWW) on the mineralogical and chemical attributes of sandy calcareous soils in the Southern region of Misurata. Soil samples obtained from three horizons (A, B, and C) of six TWW-irrigated pedons (29years) and six other pedons from nearby non-irrigated areas (dry-control). The results demonstrated that the TWW-irrigated pedons had significantly higher salinity (EC), sodium adsorption ratio (SAR), exchangeable sodium percentage (ESP), cation exchange capacity (CEC), available phosphor (AP), total nitrogen (TN), and organic matter (OM) relative to the control pedons. Nonetheless, all the values of interest (EC < 4000 µs/cm < SAR < 13, pH < 8.5 and ESP < 15) remained lower than the thresholds, showing no issues with sodicity or salinity. Irrigated pedons contained significantly higher amounts of total clay and showed an altered distribution of particle sizes and minerals identified (quartz, calcite, microcline, albite, anorthite, and dolomite) within the profile. The observed results included the occurrence of Margarite, Anorthite, Chabazite, and Tridymite minerals after the application of TWW in small quantities that are not enough to influence soil genesis and classification.0,51 cm.Keywords: treated wastewater, sandy calcareous soils, soil mineralogy, and chemistry
Procedia PDF Downloads 110292 Experimental and Theoretical Approach, Hirshfeld Surface, Reduced Density Gradient, Molecular Docking of a Thiourea Derivative
Authors: Noureddine Benharkat, Abdelkader Chouaih, Nourdine Boukabcha
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A thiourea derivative compound was synthesized and subjected to structural analysis using single-crystal X-ray diffraction (XRD). The crystallographic data unveiled its crystallization in the P21/c space group within the monoclinic system. Examination of the dihedral angles indicated a notable non-planar structure. To support and interpret these resulats, density functional theory (DFT) calculations were conducted utilizing the B3LYP functional along with a 6–311 G (d, p) basis set. Additionally, to assess the contribution of intermolecular interactions, Hirshfeld surface analysis and 2D fingerprint plots were employed. Various types of interactions, whether weak intramolecular or intermolecular, within a molecule can significantly impact its stability. The distinctive signature of non-covalent interactions can be detected solely through electron density analysis. The NCI-RDG analysis was employed to investigate both repulsive and attractive van der Waals interactions while also calculating the energies associated with intermolecular interactions and their characteristics. Additionally, a molecular docking study was studied to explain the structure-activity relationship, revealing that the title compound exhibited an affinity energy of -6.8 kcal/mol when docked with B-DNA (1BNA).Keywords: computational chemistry, density functional theory, crystallography, molecular docking, molecular structure, powder x-ray diffraction, single crystal x-ray diffraction
Procedia PDF Downloads 49291 Developing Critical-Process Skills Integrated Assessment Instrument as Alternative Assessment on Electrolyte Solution Matter in Senior High School
Authors: Sri Rejeki Dwi Astuti, Suyanta
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The demanding of the asessment in learning process was impact by policy changes. Nowadays, the assessment not only emphasizes knowledge, but also skills and attitude. However, in reality there are many obstacles in measuring them. This paper aimed to describe how to develop instrument of integrated assessment as alternative assessment to measure critical thinking skills and science process skills in electrolyte solution and to describe instrument’s characteristic such as logic validity and construct validity. This instrument development used test development model by McIntire. Development process data was acquired based on development test step and was analyzed by qualitative analysis. Initial product was observed by three peer reviewer and six expert judgment (two subject matter expert, two evaluation expert and two chemistry teacher) to acquire logic validity test. Logic validity test was analyzed using Aiken’s formula. The estimation of construct validity was analyzed by exploratory factor analysis. Result showed that integrated assessment instrument has 0,90 of Aiken’s Value and all item in integrated assessment asserted valid according to construct validity.Keywords: construct validity, critical thinking skills, integrated assessment instrument, logic validity, science process skills
Procedia PDF Downloads 260290 A Review of Antimicrobial Strategy for Cotton Textile
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Cotton textile has large specific surfaces with good adhesion and water-storage properties which provide conditions for the growth and settlement of biological organisms. In addition, the soil, dust and solutes from sweat can also be the sources of nutrients for microorganisms [236]. Generally speaking, algae can grow on textiles under very moist conditions, providing nutrients for fungi and bacteria growth. Fungi cause multiple problems to textiles including discolouration, coloured stains and fibre damage. Bacteria can damage fibre and cause unpleasant odours with a slick and slimy feel. In addition, microbes can disrupt the manufacturing processes such as textile dyeing, printing and finishing operations through the reduction of viscosity, fermentation and mold formation. Therefore, a large demand exists for the anti-microbially finished textiles capable of avoiding or limiting microbial fibre degradation or bio fouling, bacterial incidence, odour generation and spreading or transfer of pathogens. In this review, the main strategy for cotton textile will be reviewed. In the beginning, the classification of bacteria and germs which are commonly found with cotton textiles will be introduced. The chemistry of antimicrobial finishing will be discussed. In addition, the types of antimicrobial treatment will be summarized. Finally, the application and evaluation of antimicrobial treatment on cotton textile will be discussed.Keywords: antimicrobial, cotton, textile, review
Procedia PDF Downloads 359289 Fueling Efficient Reporting And Decision-Making In Public Health With Large Data Automation In Remote Areas, Neno Malawi
Authors: Wiseman Emmanuel Nkhomah, Chiyembekezo Kachimanga, Julia Huggins, Fabien Munyaneza
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Background: Partners In Health – Malawi introduced one of Operational Researches called Primary Health Care (PHC) Surveys in 2020, which seeks to assess progress of delivery of care in the district. The study consists of 5 long surveys, namely; Facility assessment, General Patient, Provider, Sick Child, Antenatal Care (ANC), primarily conducted in 4 health facilities in Neno district. These facilities include Neno district hospital, Dambe health centre, Chifunga and Matope. Usually, these annual surveys are conducted from January, and the target is to present final report by June. Once data is collected and analyzed, there are a series of reviews that take place before reaching final report. In the first place, the manual process took over 9 months to present final report. Initial findings reported about 76.9% of the data that added up when cross-checked with paper-based sources. Purpose: The aim of this approach is to run away from manually pulling the data, do fresh analysis, and reporting often associated not only with delays in reporting inconsistencies but also with poor quality of data if not done carefully. This automation approach was meant to utilize features of new technologies to create visualizations, reports, and dashboards in Power BI that are directly fished from the data source – CommCare hence only require a single click of a ‘refresh’ button to have the updated information populated in visualizations, reports, and dashboards at once. Methodology: We transformed paper-based questionnaires into electronic using CommCare mobile application. We further connected CommCare Mobile App directly to Power BI using Application Program Interface (API) connection as data pipeline. This provided chance to create visualizations, reports, and dashboards in Power BI. Contrary to the process of manually collecting data in paper-based questionnaires, entering them in ordinary spreadsheets, and conducting analysis every time when preparing for reporting, the team utilized CommCare and Microsoft Power BI technologies. We utilized validations and logics in CommCare to capture data with less errors. We utilized Power BI features to host the reports online by publishing them as cloud-computing process. We switched from sharing ordinary report files to sharing the link to potential recipients hence giving them freedom to dig deep into extra findings within Power BI dashboards and also freedom to export to any formats of their choice. Results: This data automation approach reduced research timelines from the initial 9 months’ duration to 5. It also improved the quality of the data findings from the original 76.9% to 98.9%. This brought confidence to draw conclusions from the findings that help in decision-making and gave opportunities for further researches. Conclusion: These results suggest that automating the research data process has the potential of reducing overall amount of time spent and improving the quality of the data. On this basis, the concept of data automation should be taken into serious consideration when conducting operational research for efficiency and decision-making.Keywords: reporting, decision-making, power BI, commcare, data automation, visualizations, dashboards
Procedia PDF Downloads 113288 Risk of Cardiovascular Diseases: Evaluation of Serum Lipid Profiles in Urban and Rural Population of Sindh
Authors: Mohsin Ali Baloch, Saira Baloch
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Objective: The aim of this study was to evaluate the levels of serum lipid profiles in Urban and Rural Population of Sindh, to indicate the existing risk of cardiovascular diseases. Material and Methods: Study was conducted at Liaquat University of Medical & Health Sciences, in the cities of Jamshoro and Hyderabad of Sindh. Blood samples from 300 healthy individuals were collected in fasting condition, out them 100 were from rural population, 100 were urban while 100 were used as control group. The biochemistry of these samples was obtained by the analysis of total Cholesterol, high density lipoprotein Cholesterol (HDL), low-density lipoprotein Cholesterol (LDL) and Triglycerides using kit method on Analyzer Clinical Chemistry. Results and Conclusion: Serum levels of total cholesterol, Triglycerides, and LDL cholesterol were significantly raised in the rural and urban males, whereas HDL cholesterol was decreased as compared to the Healthy controls that indicated significant risk of CVD. Urban population was with more risk of CVD and male gender in both groups was at more risk. The worst lipid profile in gender wise distribution was observed in male gender of urban population with highest Total Cholesterol/HDL Ratio while female gender also shown moderate risk of CVD with highest LDL/HDL Ratio.Keywords: cardiovascular diseases, lipid profiles, urban and rural population, LDL/HDL Ratio
Procedia PDF Downloads 401287 Effect of Science Learning Module in Filipino on Content Mastery and Conceptual Understanding of Grade 9 Students
Authors: Roly B. Bayo-Ang
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This research investigated the effect of science intervention modules in Filipino and in English on mastery of content (MOC) and conceptual understanding of Grade 9 students in Chemistry. Analysis of content mastery scores revealed a significant difference in the mean scores of the control and experimental group, t (46) = -2.14, p < 0.05. The experimental group achieved an MPS of > 75% in three of the five lessons while none in the control group. Analysis of the pretest and posttest scores of the control group in the test for conceptual understanding (TCU) showed no significant difference, t (18), =1.44, p > 0.05, while pretest and posttest scores of experimental group revealed significant difference, t (29) = -5.08, p < 0.05. Comparison of posttest scores of control and experimental group revealed no significant difference t (42) =1.67, p > 0.05. Performance in TCU and MOC of the control group are not significantly correlated, r (17) =.307, p > 0.05; but significantly correlated, r (27) =.571, p < 0.05, for the experimental group. The intervention module in Filipino promotes conceptual understanding and mastery of content than the module in English.Keywords: action research, conceptual understanding, mastery of content, Filipino module
Procedia PDF Downloads 327286 The Droplet Generation and Flow in the T-Shape Microchannel with the Side Wall Fluctuation
Authors: Yan Pang, Xiang Wang, Zhaomiao Liu
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Droplet microfluidics, in which nanoliter to picoliter droplets acted as individual compartments, are common to a diverse array of applications such as analytical chemistry, tissue engineering, microbiology and drug discovery. The droplet generation in a simplified two dimension T-shape microchannel with the main channel width of 50 μm and the side channel width of 25 μm, is simulated to investigate effects of the forced fluctuation of the side wall on the droplet generation and flow. The periodic fluctuations are applied on a length of the side wall in the main channel of the T-junction with the deformation shape of the double-clamped beam acted by the uniform force, which varies with the flow time and fluctuation periods, forms and positions. The fluctuations under most of the conditions expand the distribution range of the droplet size but have a little effect on the average size, while the shape of the fixed side wall changes the average droplet size chiefly. Droplet sizes show a periodic pattern along the relative time when the fluctuation is forced on the side wall near the T-junction. The droplet emerging frequency is not varied by the fluctuation of the side wall under the same flow rate and geometry conditions. When the fluctuation period is similar with the droplet emerging period, the droplet size shows a nice stability as the no fluctuation case.Keywords: droplet generation, droplet size, flow flied, forced fluctuation
Procedia PDF Downloads 274285 Preliminary Studies in the Determination of Deteriorations in Eflatunpınar Hitit Water Monument (Konya, Turkey) by Non-Destructive Tests
Authors: İsmail İnce, Ali Bozdag, Ayla Bozdag, M. Bahadır Tosunlar, M. Ergun Hatır, Mustafa Korkanc
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The building stones used in the construction of historical structures are exposed to atmospheric effects directly or indirectly. As a result of this process, building stones are partially or completely degraded. Historical buildings are important symbols of cultural heritage, so it is very significant to transfer to the future generations by protecting and repairing of these historical buildings. The Eflatunpınar Hitit Monument located near the Eflatunpınar cold water spring was constructed by using natural rock blocks during the Hittites Empire period. The monument has been protected without losing its function until today. The purpose of this study is to evaluate the deteriorations in the Eflatunpınar Hitit Monument and to detect the water chemistry of the Eflatunpınar spring located around the Beysehir County in the west of Konya. For this purpose, the petrographic and mechanical properties of the rocks used in this monument were determined, and the deteriorations in the monument were determined with the aid of non-destructive test methods including Schmidt hardness value, relative humidity measurement, thermal imaging. Additionally, the physical (electrical conductivity (EC), pH and temperature) and chemical characteristics (major anions and cations) of the Eflatunpınar cold water spring have been detected.Keywords: deteriorations, Eflatunpınar Hitit monument, Eflatunpınar spring, Konya, non-destructıve tests
Procedia PDF Downloads 162284 Theoretical Insight into Ligand Free Manganese Catalyzed C-O Coupling Protocol for the Synthesis of Biaryl Ethers
Authors: Carolin Anna Joy, Rohith K. R, Rehin Sulay, Parvathy Santhoshkumar, G.Anil Kumar, Vibin Ipe Thomas
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Ullmann coupling reactions are gaining great relevance owing to their contribution in the synthesis of biologically and pharmaceutically important compounds. Palladium and many other heavy metals have proven their excellent ability in coupling reaction, but the toxicity matters. The first-row transition metal also possess toxicity, except in the case of iron and manganese. The suitability of manganese as a catalyst is achieving great interest in oxidation, reduction, C-H activation, coupling reaction etc. In this presentation, we discuss the thermo chemistry of ligand free manganese catalyzed C-O coupling reaction between phenol and aryl halide for the synthesis of biaryl ethers using Density functional theory techniques. The mechanism involves an oxidative addition-reductive elimination step. The transition state for both the step had been studied and confirmed using Intrinsic Reaction Coordinate (IRC) calculation. The barrier height for the reaction had also been calculated from the rate determining step. The possibility of other mechanistic way had also been studied. To achieve further insight into the mechanism, substrate having various functional groups is considered in our study to direct their effect on the feasibility of the reaction.Keywords: Density functional theory, Molecular Modeling, ligand free, biaryl ethers, Ullmann coupling
Procedia PDF Downloads 138283 Behavior of Droplets in Microfluidic System with T-Junction
Authors: A. Guellati, F-M Lounis, N. Guemras, K. Daoud
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Micro droplet formation is considered as a growing emerging area of research due to its wide-range application in chemistry as well as biology. The mechanism of micro droplet formation using two immiscible liquids running through a T-junction has been widely studied. We believe that the flow of these two immiscible phases can be of greater important factor that could have an impact on out-flow hydrodynamic behavior, the droplets generated and the size of the droplets. In this study, the type of the capillary tubes used also represents another important factor that can have an impact on the generation of micro droplets. The tygon capillary tubing with hydrophilic inner surface doesn't allow regular out-flows due to the fact that the continuous phase doesn't adhere to the wall of the capillary inner surface. Teflon capillary tubing, presents better wettability than tygon tubing, and allows to obtain steady and regular regimes of out-flow, and the micro droplets are homogeneoussize. The size of the droplets is directly dependent on the flows of the continuous and dispersed phases. Thus, as increasing the flow of the continuous phase, to flow of the dispersed phase stationary, the size of the drops decreases. Inversely, while increasing the flow of the dispersed phase, to flow of the continuous phase stationary, the size of the droplet increases.Keywords: microfluidic system, micro droplets generation, t-junction, fluids engineering
Procedia PDF Downloads 338