Search results for: theoretical chemistry

Authors: Adnan Lanjawi

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This paper is carried out to investigate the management of hazardous waste in the chemistry section which belongs to Dubai Police forensic laboratory. The chemicals are the main contributor toward the accumulation of hazardous waste in the section. This is due to the requirement to use it in analysis, such as of explosives, drugs, inorganic and fire debris cases. This leads to negative effects on the environment and to the employees’ health and safety. The research investigates the quantity of chemicals there, the labels, the storage room and equipment used. The target is to reduce the need for disposal by looking at alternative options, such as elimination, substitution and recycling. The data was collected by interviewing the top managers there who have been working in the lab more than 20 years. Also, data was collected by observing employees and how they carry out experiments. Therefore, a survey was made to assess their knowledge about the hazardous waste. The management of hazardous chemicals in the chemistry section needs to be improved. The main findings illustrate that about 110 bottles of reference substances were going to be disposed of in 2014. These bottles were bought for about 100,000 UAE Dirhams (£17,600). This means that the management of substances purchase is not organised. There is no categorisation programme in place, which makes the waste control very difficult. In addition, the findings show that chemical are segregated according to alphabetical order, whereas the efficient way is to separate them according to their nature and property. In addition, the research suggested technology and experiments to follow to reduce the need for using solvents and chemicals in the sample preparation.

Keywords: control, hazard, laboratories, waste,

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Authors: N. Moradian, E. Timofeev, R. Tahir

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In this work, startability of the Busemann intake family with weak/strong conical shock, as most efficient intakes, via overboard mass spillage method is theoretically analyzed. Masterix and Candifix codes are used to numerically simulate few models of this type of intake and verify the theoretical results. Portions of the intake corresponding to various flow capture angles are considered to have mass spillage in the starting process of this intake. This approach allows for overboard mass spillage via a V-shaped slot with the tip of V coinciding with the focal point of the Busemann flow. The theoretical results, achieved using two different theories, of self-started Busemann takes with weak/strong conical shock show that significant improve in intake startability using overboard spillage technique. The starting phenomena of Busemann intakes with weak conical shock and seven different capture angles are numerically simulated at freestream Mach number of 3 to find the minimum area ratios of self-started intakes. The numerical results confirm the theoretical ones achieved by authors.

Keywords: Busemann intake, conical shock, overboard spillage, startability

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Authors: Modreck Gomo

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The evolution of groundwater chemistry and its quality is largely controlled by hydrogeochemical processes and their understanding is therefore important for groundwater quality assessments and protection of the water resources. A study was conducted in Bloemfontein town of South Africa to assess and compare the groundwater chemistry and quality characteristics in an alluvial aquifer and single-plane fractured-rock aquifers. 9 groundwater samples were collected from monitoring boreholes drilled into the two aquifer systems during a once-off sampling exercise. Samples were collected through low-flow purging technique and analysed for major ions and trace elements. In order to describe the hydrochemical facies and identify dominant hydrogeochemical processes, the groundwater chemistry data are interpreted using stiff diagrams and principal component analysis (PCA), as complimentary tools. The fitness of the groundwater quality for domestic and irrigation uses is also assessed. Results show that the alluvial aquifer is characterised by a Na-HCO₃ hydrochemical facie while fractured-rock aquifer has a Ca-HCO₃ facie. The groundwater in both aquifers originally evolved from the dissolution of calcite rocks that are common on land surface environments. However the groundwater in the alluvial aquifer further goes through another evolution as driven by cation exchange process in which Na in the sediments exchanges with Ca²⁺ in the Ca-HCO₃ hydrochemical type to result in the Na-HCO₃ hydrochemical type. Despite the difference in the hydrogeochemical processes between the alluvial aquifer and single-plane fractured-rock aquifer, this did not influence the groundwater quality. The groundwater in the two aquifers is very hard as influenced by the elevated magnesium and calcium ions that evolve from dissolution of carbonate minerals which typically occurs in surface environments. Based on total dissolved levels (600-900 mg/L), groundwater quality of the two aquifer systems is classified to be of fair quality. The negative potential impacts of the groundwater quality for domestic uses are highlighted.

Keywords: alluvial aquifer, fractured-rock aquifer, groundwater quality, hydrogeochemical processes

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Authors: C. Matasane, C. Dwarika, R. Naidoo

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The mathematical analysis on radiation obtained and the development of the solar photovoltaic (PV) array groundwater pumping is needed in the rural areas of Thohoyandou, Limpopo Province for sizing and power performance subject to the climate conditions within the area. A simple methodology approach is developed for the directed coupled solar, controller and submersible ground water pump system. The system consists of a PV array, pump controller and submerged pump, battery backup and charger controller. For this reason, the theoretical solar radiation obtained for optimal predictions and system performance in order to achieve different design and operating parameters. Here the examination of the PV schematic module in a Direct Current (DC) application is used for obtainable maximum solar power energy for water pumping. In this paper, a simple efficient photovoltaic water pumping system is presented with its theoretical studies and mathematical modeling of photovoltaics (PV) system.

Keywords: renewable energy sources, solar groundwater pumping, theoretical and mathematical analysis of photovoltaic (PV) system, theoretical solar radiation

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Authors: Desta Gebretekle Shiferaw, Balakrishna Kalluraya

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Triazoles are basic five-membered ring heterocycles with an unsaturated, six-delocalized electron ring system. Since the dawn of click chemistry, triazoles have represented a functional heterocyclic core that has been the foundation of medicinal chemistry. The compounds with 1,2,3-triazole rings can be used in several fields, including medicine, organic synthesis, polymer chemistry, fluorescent imaging, horticulture, and industries, to name a few. Besides that, they found it to have health applications in the prevention and reduction of the risk of diseases, such as anti-cancer, antimicrobial, antiviral, and anti-inflammatory properties. Here, we present the synthesis of twelve 1,2,3-triazolyl chalcone derivatives (4a–l), which were produced in high yields by coupling substituted aldehydes and triazolyl acetophenone (3a–d) in ethanol. The title products were characterized by physicochemical, infrared, nuclear magnetic resonance, and mass spectral methods. The in vitro tests were used to evaluate the antioxidant and antimicrobial activity of each of the prepared molecules. The preliminary assessment and 2,2-diphenyl-1-picrylhydrazyl activity of the title compounds showed significantly higher antibacterial activity and moderate-to-good antifungal and antioxidant activities compared to their standards. This work presents the synthesis of triazolyl chalcone derivatives and their biological activity. Based on the findings, these compounds could be used as lead compounds in antimicrobial and antioxidant research in the future.

Keywords: antibacterial activity, antifungal activity, antioxidant activity, chalcone, 1, 2, 3-triazole

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Authors: Said Ghalem

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Honey is primarily composed of sugars: glucose and fructose. Depending honey, it's either fructose or glucose predominates. More the fructose concentration and the less the glycemic index (GI) is high. Thus, changes in the insulin response shows a decrease of the amount of insulin secreted at an increased fructose honey. Honey is also a compound that can reduce the lipid in the blood. Several studies on animals, but which remain to be checked in humans, have shown that the honey can have interesting effects when combined with other molecules: associated with Metformin (a medicine taken by diabetics), it shows the benefits and effects of diabetes preserves the tissue; associated ginger, it increases the antioxidant activity and thus avoids neurologic complications, neuropathic. Molecular modeling techniques are widely used in chemistry, biology, and the pharmaceutical industry. Most of the currently existing drugs target enzymes. Inhibition of DPP-4 is an important approach in the treatment of type 2 diabetes. We have chosen for the inhibition of DPP-4 the following molecules: Linagliptin (BI1356), Sitagliptin (Januvia), Vildagliptin, Saxagliptin, Alogliptin, and Metformin (Glucophage), that are involved in the disease management of type 2 diabetes and added to honey. For this, we used software Molecular Operating Environment. A Wistar rat study was initiated in our laboratory with a well-studied protocol; after sacrifice, according to international standards and respect for the animal This theoretical approach predicts the mode of interaction of a ligand with its target. The honey can have interesting effects when combined with other molecules, it shows the benefits and effects of honey preserves the tissue, it increases the antioxidant activity, and thus avoids neurologic complications, neuropathic or macrovascular. The organs, especially the kidneys of Wistar, shows that the parameters to renal function let us conclude that damages caused by diabetes are slightly perceptible than those observed without the addition of a high concentration of fructose honey.

Keywords: honey, molecular modeling, DPP4 enzyme, metformin

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Authors: M. Velasco, D. While, P. Raju, J. Krasniewicz, A. Amini, L. Hernandez-Munoz

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Web service adaptation involves the creation of adapters that solve Web services incompatibilities known as mismatches. Since the importance of Web services adaptation is increasing because of the frequent implementation and use of online Web services, this paper presents a literature review of web services to investigate the main methods of adaptation, their theoretical underpinnings and the metrics used to measure adapters performance. Eighteen publications were reviewed independently by two researchers. We found that adaptation techniques are needed to solve different types of problems that may arise due to incompatibilities in Web service interfaces, including protocols, messages, data and semantics that affect the interoperability of the services. Although adapters are non-invasive methods that can improve Web services interoperability and there are current approaches for service adaptation; there is, however, not yet one solution that fits all types of mismatches. Our results also show that only a few research projects incorporate theoretical frameworks and that metrics to measure adapters’ performance are very limited. We conclude that further research on software adaptation should improve current adaptation methods in different layers of the service interoperability and that an adaptation theoretical framework that incorporates a theoretical underpinning and measures of qualitative and quantitative performance needs to be created.

Keywords: Web Services Adapters, software adaptation, web services mismatches, web services interoperability

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Authors: Yaser Maher Abdel Aziz Hawa

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An assemblage of Mn-bearing ilmenite, titanomagnetite (4-17 vol.%) and subordinate chalcopyrite, pyrrhptite and pyrite is present as dissiminations in gabbroic rocks of Abu Ghalaga area, Eastern Desert, Egypt. The neoproterozoic gabbroic rocks encompasses these opaques are emplaced during oceanic island arc stage which represents the Nubian shield of Egypt. However, some textural features of these opaques suggest a relict igneous. The high Mn (up to 5.8 MnO%, 1282% MnTiO3) and very low Mg contents (0.21 MgO%, 0.82 MgTiO3) are dissimilar to those of any igneous ilmenite of tholeiitic rocks. Most of these ilmenites are associated mostly with metamorphic hornblende. Hornblende thermometry estimate crystallization of about 560°C. the present study suggests that the ilmenite under consideration has been greatly metamorphically modified, having lost Mg and gained Mn by diffusion.

Keywords: titanomagnetite, Ghalaga, ilmenite, chemistry

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Authors: Juan Manuel Sanchez-Cartas, Gonzalo Leon

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A price competition algorithm for ABMs based on game theory principles is proposed to deal with the simulation of theoretical market models. The algorithm is applied to the classical Hotelling’s model and to a two-sided market model to show it leads to the optimal behavior predicted by theoretical models. However, when theoretical models fail to predict the equilibrium, the algorithm is capable of reaching a feasible outcome. Results highlight that the algorithm can be implemented in other simulation models to guarantee rational users and endogenous optimal behaviors. Also, it can be applied as a tool of verification given that is theoretically based.

Keywords: agent-based models, algorithmic game theory, multi-sided markets, price optimization

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Authors: R. Bawazir, P. Jones

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Social Stories are widely used to teach social and communication skills or concepts to individuals on the autistic spectrum. This paper presents a theoretical framework for using Social Stories in conjunction with the creative arts. The paper argues that Bandura’s social learning theory can be used to explain the mechanisms behind Social Stories and the way they influence changes in response, while Gardner’s multiple intelligences theory can be used simultaneously to demonstrate the role of the creative arts in learning. By using Social Stories with the creative arts for individuals on the autistic spectrum, the aim is to meet individual needs and help individuals with autism to develop in different areas of learning and communication.

Keywords: individuals on the autistic spectrum, social stories, the creative arts, theoretical framework

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Authors: Mohammad Hossein Khasmafkan Nezam, Nader Chavoshi Boroujeni, Mohamad Reza Veshaghi

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Quality management is dominated by rational paradigms for the measurement and management of quality, but these paradigms start to ‘break down’, when faced with the inherent complexity of managing quality in intensely competitive changing environments. In this article, the various theoretical paradigms employed to manage quality are reviewed and the advantages and limitations of these paradigms are highlighted. A major implication of this review is that when faced with complexity, an ideological stance to any single strategy paradigm for total quality environmental management is ineffective. We suggest that as complexity increases and we envisage intensely competitive changing environments there will be a greater need to consider a multi-paradigm integrationist view of strategy for TQEM.

Keywords: total quality management (TQM), total quality environmental management (TQEM), ideologies (philosophy), theoretical paradigms

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Authors: Maja Stefanovska, Svetlana Risteska, Blagoja Samakoski, Gari Maneski, Biljana Kostadinoska

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Aim of this work is to determine the theoretical and experimental properties of filament wound glass fiber/epoxy resin composite pipes with different winding design subjected under bending. For determination of bending strength of composite samples three point bending tests were conducted according to ASTM D790 standard. Good correlation between theoretical and experimental results has been obtained, where sample No4 has shown the highest value of bending strength. All samples have demonstrated matrix cracking and fiber failure followed by layers delamination during testing. Also, it was found that smaller winding angles lead to an increase in bending stress. From presented results good merger between glass fibers and epoxy resin was confirmed by SEM analysis.

Keywords: bending properties, composite pipe, winding design, SEM

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Authors: Ani Bajrami

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The birth of traditional medicine is related to plant diversity in a region, and the knowledge regarding them has been used and culturally transmitted over generations by members of a certain society. In this context, Traditional Ecological Knowledge (TEK) concerning the use of plants for medicinal purposes had survival value and was adaptive for people living in different habitats around the world. Albanian flora has a high considerably number of medicinal plants, and they have been extensively used albeit expressed in folk medicinal knowledge and practices. Over the past decades, a number of ethnobotanical studies and extensive fieldwork has been conducted in Albania both by local and foreign scientists. In addition, ethnobotany is experiencing a theoretical and conceptual diversification. This article is a historical review of ethnobotanical studies conducted in Albania after the Second World War and provides theoretical considerations on how these studies should be conducted in the future.

Keywords: medicinal plants, traditional ecological knowledge, historical ethnobotany, theory, albania

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Authors: Kirstin Burger, Paul Watts, Nicole Vorster

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Green chemistry focuses on synthesis which has a low negative impact on the environment. This research focuses on synthesizing novel compounds from an all-natural Eucalyptus citriodora oil. Eight novel plasticizer compounds are synthesized and optimized using flow chemistry technology. A precursor to one novel compound can be synthesized from the lauric acid present in coconut oil. Key parameters, such as catalyst screening and loading, reaction time, temperature, residence time using flow chemistry techniques is investigated. The compounds are characterised using GC-MS, FT-IR, 1H and 13C-NMR techniques, X-ray crystallography. The efficiency of the compounds is compared to two commercial plasticizers, i.e. Dibutyl phthalate and Eastman 168. Several PVC-plasticized film formulations are produced using the bio-based novel compounds. Tensile strength, stress at fracture and percentage elongation are tested. The property of having increasing plasticizer percentage in the film formulations is investigated, ranging from 3, 6, 9 and 12%. The diastereoisomers of each compound are separated and formulated into PVC films, and differences in tensile strength are measured. Leaching tests, flexibility, and change in glass transition temperatures for PVC-plasticized films is recorded. Research objective includes using these novel compounds as a green bio-plasticizer alternative in plastic products for infants. The inhibitory effect of the compounds on six pathogens effecting infants are studied, namely; Escherichia coli, Staphylococcus aureus, Shigella sonnei, Pseudomonas putida, Salmonella choleraesuis and Klebsiella oxytoca.

Keywords: bio-based compounds, plasticizer, tensile strength, microbiological inhibition , synthesis

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Authors: Yunqi Wang

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As a vital region to the Chinese Belt and Road Initiative (BRI), members of the Association of Southeast Asian Nations (ASEAN) have responded to the grand strategy differently. Some expressed fervent support, while others played the 'hedging' card between great powers. This paper explores the underlying rationale behind such complexity by proposing two theoretical explanations: a Regionalism Hypothesis, where countries respond with hedging, balancing, and bandwagoning behaviours in line with national interests and norm-based 'ASEAN-Way'; and a Ladder-up Hypothesis, where countries consider the initiative as an incentive to remove bottlenecks of climbing up the economic ladder in Rostow's stage of the growth model. By analysing reactions from Myanmar, Laos, Indonesia, and Singapore, two patterns are observed. On an empirical note, the more developed economies are more inclined to the Regionalist explanation. On a theoretical note, there has been a gradual convergence between the two explanations, given the impact of economic globalisation on ASEAN. This paper will contribute to the current theoretical vacancy in the study of ASEAN and BRI by capturing the particular norms shared by this regional entity.

Keywords: ASEAN, belt and road initiative, hedging, Rostow's stages of growth, regionalism

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Authors: Ankita Jadon, Sidi Souvi, Nathalie Girault, Denis Petitprez

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Safety requirements for Generation IV nuclear reactor designs, especially the new generation sodium-cooled fast reactors (SFR) require a risk-informed approach to model severe accidents (SA) and their consequences in case of outside release. In SFRs, aerosols are produced during a core disruptive accident when primary system sodium is ejected into the containment and burn in contact with the air; producing sodium aerosols. One of the key aspects of safety evaluation is the in-containment sodium aerosol behavior and their interaction with fission products. The study of the effects of sodium fires is essential for safety evaluation as the fire can both thermally damage the containment vessel and cause an overpressurization risk. Besides, during the fire, airborne fission product first dissolved in the primary sodium can be aerosolized or, as it can be the case for fission products, released under the gaseous form. The objective of this work is to study the interactions between sodium aerosols and fission products (Iodine, toxic and volatile, being the primary concern). Sodium fires resulting from an SA would produce aerosols consisting of sodium peroxides, hydroxides, carbonates, and bicarbonates. In addition to being toxic (in oxide form), this aerosol will then become radioactive. If such aerosols are leaked into the environment, they can pose a danger to the ecosystem. Depending on the chemical affinity of these chemical forms with fission products, the radiological consequences of an SA leading to containment leak tightness loss will also be affected. This work is split into two phases. Firstly, a method to theoretically understand the kinetics and thermodynamics of the heterogeneous reaction between sodium aerosols and fission products: I2 and HI are proposed. Ab-initio, density functional theory (DFT) calculations using Vienna ab-initio simulation package are carried out to develop an understanding of the surfaces of sodium carbonate (Na2CO3) aerosols and hence provide insight on its affinity towards iodine species. A comprehensive study of I2 and HI adsorption, as well as bicarbonate formation on the calculated lowest energy surface of Na2CO3, was performed which provided adsorption energies and description of the optimized configuration of adsorbate on the stable surface. Secondly, the heterogeneous reaction between (I2)g and Na2CO3 aerosols were investigated experimentally. To study this, (I2)g was generated by heating a permeation tube containing solid I2, and, passing it through a reaction chamber containing Na2CO3 aerosol deposit. The concentration of iodine was then measured at the exit of the reaction chamber. Preliminary observations indicate that there is an effective uptake of (I2)g on Na2CO3 surface, as suggested by our theoretical chemistry calculations. This work is the first step in addressing the gaps in knowledge of in-containment and atmospheric source term which are essential aspects of safety evaluation of SFR SA. In particular, this study is aimed to determine and characterize the radiological and chemical source term. These results will then provide useful insights for the developments of new models to be implemented in integrated computer simulation tool to analyze and evaluate SFR safety designs.

Keywords: iodine adsorption, sodium aerosols, sodium cooled reactor, DFT calculations, sodium carbonate

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Authors: Pavlo Selyshchev, Tetiana Didenko

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Within the framework of the obstacle radiation hardening and the dislocation climb-glide model a theoretical approach is developed to describe peculiarities of transient plasticity of metal under irradiation. It is considered nonlinear dynamics of accumulation of point defects (vacancies and interstitial atoms). We consider metal under such stress and conditions of irradiation at which creep is determined by dislocation motion: dislocations climb obstacles and glide between obstacles. It is shown that the rivalry between vacancy and interstitial fluxes to dislocation leads to fractures of plasticity time dependence. Simulation and analysis of this phenomenon are performed. Qualitatively different regimes of transient plasticity under irradiation are found. The fracture time is obtained. The theoretical results are compared with the experimental ones.

Keywords: climb and glide of dislocations, fractures of transient plasticity, irradiation, non-linear feed-back, point defects

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Authors: Rasha Al-Saedi, Anthony Meijer

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The progress of new porous materials has increased rapidly over the past decade for use in applications such as catalysis, gas storage and removal of environmentally unfriendly species due to their high surface area and high thermal stability. In this work, a theoretical study of the zirconium-based metal organic framework (MOFs) were examined in order to determine their potential for gas adsorption of various guest molecules: CO2, N2, CH4 and H2. The zirconium cluster consists of an inner Zr6O4(OH)4 core in which the triangular faces of the Zr6- octahedron are alternatively capped by O and OH groups which bound to nine formate groups and three benzoate groups linkers. General formula is [Zr(μ-O)4(μ-OH)4(HCOO)9((phyO2C)3X))] where X= CH2OH, CH2NH2, CH2CONH2, n(NH2); (n = 1-3). Three types of adsorption sites on the Zr metal center have been studied, named according to capped chemical groups as the ‘−O site’; the H of (μ-OH) site removed and added to (μ-O) site, ‘–OH site’; (μ-OH) site removed, the ‘void site’ where H2O molecule removed; (μ-OH) from one site and H from other (μ-OH) site, in addition to no defect versions. A series of investigations have been performed aiming to address this important issue. First, density functional theory DFT-B3LYP method with 6-311G(d,p) basis set was employed using Gaussian 09 package in order to evaluate the gas adsorption performance of missing-linker defects in zirconium cluster. Next, study the gas adsorption behaviour on different functionalised zirconium clusters. Those functional groups as mentioned above include: amines, alcohol, amide, in comparison with non-substitution clusters. Then, dispersion-corrected density functional theory (DFT-D) calculations were performed to further understand the enhanced gas binding on zirconium clusters. Finally, study the water effect on CO2 and N2 adsorption. The small functionalized Zr clusters were found to result in good CO2 adsorption over N2, CH4, and H2 due to the quadrupole moment of CO2 while N2, CH4 and H2 weakly polar or non-polar. The adsorption efficiency was determined using the dispersion method where the adsorption binding improved as most of the interactions, for example, van der Waals interactions are missing with the conventional DFT method. The calculated gas binding strengths on the no defect site are higher than those on the −O site, −OH site and the void site, this difference is especially notable for CO2. It has been stated that the enhanced affinity of CO2 of no defect versions is most likely due to the electrostatic interactions between the negatively charged O of CO2 and the positively charged H of (μ-OH) metal site. The uptake of the gas molecule does not enhance in presence of water as the latter binds to Zr clusters more strongly than gas species which attributed to the competition on adsorption sites.

Keywords: density functional theory, gas adsorption, metal- organic frameworks, molecular simulation, porous materials, theoretical chemistry

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Authors: K. Tejasri, K. Suvarna Vani, S. Prathyusha, S. Ramya

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Proteins are chained sequences of amino acids which are brought together by the peptide bonds. Many varying formations of the chains are possible due to multiple combinations of amino acids and rotation in numerous positions along the chain. Protein structure prediction is one of the crucial goals worked towards by the members of bioinformatics and theoretical chemistry backgrounds. Among the four different structure levels in proteins, we emphasize mainly the secondary level structure. Generally, the secondary protein basically comprises alpha-helix and beta-sheets. Multi-class classification problem of data with disparity is truly a challenge to overcome and has to be addressed for the beta strands. Imbalanced data distribution constitutes a couple of the classes of data having very limited training samples collated with other classes. The secondary structure data is extracted from the protein primary sequence, and the beta-strands are predicted using suitable machine learning algorithms.

Keywords: proteins, secondary structure elements, beta-sheets, beta-strands, alpha-helices, machine learning algorithms

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Authors: Saman Hajmohamadi, Sohrab Hajmohamadi

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The objectives of this experiment were to investigate the application of new ligands including different atoms and evaluation of their nucleophile effects against various metals. Chemistry researchers are really interested in this field. From among various ligands, there are some ligands with different coordinating ligands as well. There are great number of intermediate complexes and major elements of organic compositions with various atoms. There is a regular adding of new compositions. Complexes are the most important chemical combinations with various catalysts and biological, medicinal and other applications. Those complexes with ligands including different atom givers are really important and their synthesis could solve most of chemical problems. Supplying of new ligands is an important and key part of coordination chemistry which may cause some varieties and different properties in complexes with equal central nucleus. As a result, this research has evaluated new ligands including different coordination atoms, such as oxygen, nitrogen etc. along with their behavior against various metals like copper, nickel, iron etc.

Keywords: ligands, nucleophile, iron, cobalt, copper

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Authors: Christine K. Fulmer

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Social work education is competency based in nature. There is an expectation that graduates of social work programs throughout the world are to be prepared to practice at a level of competence, which is beneficial to both the well-being of individuals and community. Experiential learning is one way to prepare students for competent practice. The use of Problem-Based Learning (PBL) is a form experiential education that has been successful in a number of disciplines to bridge the gap between the theoretical concepts in the classroom to the real world. PBL aligns with the constructivist theoretical approach to learning, which emphasizes the integration of new knowledge with the beliefs students already hold. In addition, the basic tenants of PBL correspond well with the practice behaviors associated with social work practice including multi-disciplinary collaboration and critical thinking. This paper makes an argument for utilizing PBL in social work education.

Keywords: social work education, problem-based learning, pedagogy, experiential learning, constructivist theoretical approach

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Authors: Agnieszka Fryźlewicz, Jowita Kras, Mikołaj Sadowski, Agnieszka Łapczuk-Krygier, Agnieszka Kącka-Zych Radomir Jasiński

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Nicotines are a group of compounds containing conjugated pyridine and pyrrolidine molecular segments. They are widely applied in medicine, pharmacy, and agriculture. Namely as researched treatment of Alzheimer, depression, Parkinson's, Tourette syndrome, general nervous and mental disorders. Furthermore, nicotine itself is used as a stimulant, animal repellent and was widely applied as an insecticide. In our work, we obtained nicotine analogues with possible applications in agriculture. The synthesis employed [3+2] cycloaddition (32CA) reactions, occurring between pirydyl-functionalised nitrones and conjugated nitroalkenes, that allowed us to fully regio- and stereoselectively obtain product. Moreover, cycloaddition reaction realizes rapidly in mild conditions with the full atomic economy, thus fitting into “green chemistry” trends.

Keywords: nicotine, isoxazolidine, 1-3-dipolar cycloaddition, green chemistry, biological and pharmacological activity

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Authors: T. Bielewicz, S. Dogan, C. Klinke

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Two-dimensional, solution-processable semiconductor materials are interesting for low-cost electronic applications [1]. We demonstrate the synthesis of lead sulfide nanosheets and how their size, shape and height can be tuned by varying concentrations of pre-cursors, ligands and by varying the reaction temperature. Especially, the charge carrier confinement in the nanosheets’ height adjustable from 2 to 20 nm has a decisive impact on their electronic properties. This is demonstrated by their use as conduction channel in a field effect transistor [2]. Recently we also showed that especially thin nanosheets show a high carrier multiplication (CM) efficiency [3] which could make them, through the confinement induced band gap and high photoconductivity, very attractive for application in photovoltaic devices. We are already able to manufacture photovoltaic devices out of single nanosheets which show promising results.

Keywords: physical sciences, chemistry, materials, chemistry, colloids, physics, condensed-matter physics, semiconductors, two-dimensional materials

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Authors: Abdulrahman S. Alqahtani

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The revolution of computing and networks could revolutionise terrorism in the same way that it has brought about changes in other aspects of life. The modern technological era has faced countries with a new set of security challenges. There are many states and potential adversaries who have the potential and capacity in cyberspace, which makes them able to carry out cyber-attacks in the future. Some of them are currently conducting surveillance, gathering and analysis of technical information, and mapping of networks and nodes and infrastructure of opponents, which may be exploited in future conflicts. This poster presents the results of the quantitative study (survey) to test the validity of the proposed theoretical framework for the cyber terrorist threats. This theoretical framework will help to in-depth understand these new digital terrorist threats. It may also be a practical guide for managers and technicians in critical infrastructure, to understand and assess the threats they face. It might also be the foundation for building a national strategy to counter cyberterrorism. In the beginning, it provides basic information about the data. To purify the data, reliability and exploratory factor analysis, as well as confirmatory factor analysis (CFA) were performed. Then, Structural Equation Modelling (SEM) was utilised to test the final model of the theory and to assess the overall goodness-of-fit between the proposed model and the collected data set.

Keywords: cyberterrorism, critical infrastructure, , national security, theoretical framework, terrorism

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Authors: Fatiha Teklal, Bachir Kacimi, Arezki Djebbar

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The study and application of composite materials are a truly interdisciplinary endeavor that has been enriched by contributions from chemistry, physics, materials science, mechanics and manufacturing engineering. The understanding of the interface (or interphase) in composites is the central point of this interdisciplinary effort. From the early development of composite materials of various nature, the optimization of the interface has been of major importance. Even more important, the ideas linking the properties of composites to the interface structure are still emerging. In our study, we need a direct characterization of the interface; the micromechanical tests we are addressing seem to meet this objective and we chose to use two complementary tests simultaneously. The microindentation test that can be applied to real composites and the drop test, preferred to the pull-out because of the theoretical possibility of studying systems with high adhesion (which is a priori the case with our systems). These two tests are complementary because of the principle of the model specimen used for both the first "compression indentation" and the second whose fiber is subjected to tensile stress called the drop test. Comparing the results obtained by the two methods can therefore be rewarding.

Keywords: Fiber, Interface, Matrix, Micromechanics, Pull-out

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Authors: Waratthaya Maneerattana, Piyarat Dornbundit

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The study aimed to develop flipped classroom in Chemistry on ‘acid-base’ for high school students and study efficiency of students on academic achievement and problem-solving skills. The evaluating result from the experts showed that developed flipped classroom was ranked in high score level. The flipped classroom efficiency E1/E2 was higher than the criteria of 70/70. The flipped classroom was used by 24 students in grade 11 in the second semester of the academic year 2016 at Bodindecha (Sing Singhaseni) School. Sampling group was chosen using a purposive sampling approach. The results revealed that academic achievement and problem solving skills of students after studying flipped classroom was significantly higher at .05 level.

Keywords: flipped classroom, acid-base, academic achievement, problem solving skill

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Authors: Rahul Madathiparambil Visalakshan, Alex Cavallaro, John Hayball, Krasimir Vasilev

Abstract:

The role of biomaterial surface nanotopograhy on fibrinogen adsorption and unfolding, and the subsequent immune response were studied. Inconsistent topography and varying chemical functionalities along with a lack of reproducibility pose a challenge in determining the specific effects of nanotopography or chemistry on proteins and cells. It is important to have a well-defined nanotopography with a homogeneous chemistry to study the real effect of nanotopography on biological systems. Therefore, we developed a technique that can produce well-defined and highly reproducible topography to identify the role of specific roughness, size, height and density with the presence of homogeneous chemical functionality. Using plasma polymerisation of oxazoline monomers and immobilized gold nanoparticles we created surfaces with an equal number density of nanoparticles of different sizes. This surface was used to study the role of surface nanotopography and the interplay of surface chemistry on proteins and immune cells. The effect of nanotopography on fibrinogen adsorption was investigated using Quartz Cristal Microbalance with Dissipation and micro BCA. The mass of fibrinogen adsorbed on the surface increased with increasing size of nano-topography. Protein structural changes up on adsorption to the nano rough surface was studied using circular dichroism spectroscopy. Fibrinogen unfolding varied depending on the specific nanotopography of the surfaces. It was revealed that the in vitro immune response to the nanotopography surfaces changed due to this protein unfolding.

Keywords: biomaterial inflammation, protein and cell responses, protein unfolding, surface nanotopography

Procedia PDF Downloads 148

Authors: Zeineb Deymi-Gheriani

Abstract:

In the last two decades, one can clearly observe a boom of interest for e-learning and web-supported programs. However, one can also notice that many of these programs focus on the accumulation and delivery of content generally as a business industry with no much concern for theoretical underpinnings. The existing research, at least in online English language teaching (ELT), has demonstrated a lack of an effective online teaching pedagogy anchored in a well-defined theoretical framework. Hence, this paper comes as an attempt to present constructivism as one of the theoretical bases for the design of an effective online language teaching pedagogy which is at the same time technologically intelligent and theoretically informed to help envision how education can best take advantage of the information and communication technology (ICT) tools. The present paper discusses the key principles underlying constructivism, its implications for online language teaching design, as well as its limitations that should be avoided in the e-learning instructional design. Although the paper is theoretical in nature, essentially based on an extensive literature survey on constructivism, it does have practical illustrations from an action research conducted by the author both as an e-tutor of English using Moodle online educational platform at the Virtual University of Tunis (VUT) from 2007 up to 2010 and as a face-to-face (F2F) English teaching practitioner in the Professional Certificate of English Language Teaching Training (PCELT) at AMIDEAST, Tunisia (April-May, 2013).

Keywords: active learning, constructivism, experiential learning, Piaget, Vygotsky

Procedia PDF Downloads 327

Authors: E. L. Albuquerque, U. L. Fulco, G. S. Ourique

Abstract:

The focus of this work is on the numerical investigation of the charge transport properties of the de novo-designed alpha3 polypeptide, as well as in its variants, all of them probed by gene engineering. The theoretical framework makes use of a tight-binding model Hamiltonian, together with ab-initio calculations within quantum chemistry simulation. The alpha3 polypeptide is a 21-residue with three repeats of the seven-residue amino acid sequence Leu-Glu-Thr-Leu-Ala-Lys-Ala, forming an alpha–helical bundle structure. Its variants are obtained by Ala→Gln substitution at the e (5th) and g (7th) position, respectively, of the alpha3 polypeptide amino acid sequence. Using transmission electron microscopy and atomic force microscopy, it was observed that the alpha3 polypeptide and one of its variant do have the ability to form fibrous assemblies, while the other does not. Our main aim is to investigate whether or not the biased alpha3 polypeptide and its variants can be also identified by quantum charge transport measurements through current-voltage (IxV) curves as a pattern to characterize their fibrous assemblies. It was observed that each peptide has a characteristic current pattern, which may be distinguished by charge transport measurements, suggesting that it might be a useful tool for the development of biosensors.

Keywords: charge transport properties, electronic transmittance, current-voltage characteristics, biological sensor

Procedia PDF Downloads 647

Authors: Khadidja Bellifa, Sidi Mohamed Mekelleche

Abstract:

Phenols and especially halogenated phenols represent a substantial part of the chemicals produced worldwide and are known as aquatic pollutants. Quantitative structure–toxicity relationship (QSTR) models are useful for understanding how chemical structure relates to the toxicity of chemicals. In the present study, the acute toxicities of 45 halogenated phenols to Tetrahymena Pyriformis are estimated using no cost semi-empirical quantum chemistry methods. QSTR models were established using the multiple linear regression technique and the predictive ability of the models was evaluated by the internal cross-validation, the Y-randomization and the external validation. Their structural chemical domain has been defined by the leverage approach. The results show that the best model is obtained with the AM1 method (R²= 0.91, R²CV= 0.90, SD= 0.20 for the training set and R²= 0.96, SD= 0.11 for the test set). Moreover, all the Tropsha’ criteria for a predictive QSTR model are verified.

Keywords: halogenated phenols, toxicity mechanism, hydrophobicity, electrophilicity index, quantitative stucture-toxicity relationships

Procedia PDF Downloads 268