Search results for: intensive phase
2347 A PHREEQC Reactive Transport Simulation for Simply Determining Scaling during Desalination
Authors: Andrew Freiburger, Sergi Molins
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Freshwater is a vital resource; yet, the supply of clean freshwater is diminishing as the consequence of melting snow and ice from global warming, pollution from industry, and an increasing demand from human population growth. The unsustainable trajectory of diminishing water resources is projected to jeopardize water security for billions of people in the 21st century. Membrane desalination technologies may resolve the growing discrepancy between supply and demand by filtering arbitrary feed water into a fraction of renewable, clean water and a fraction of highly concentrated brine. The leading hindrance of membrane desalination is fouling, whereby the highly concentrated brine solution encourages micro-organismal colonization and/or the precipitation of occlusive minerals (i.e. scale) upon the membrane surface. Thus, an understanding of brine formation is necessary to mitigate membrane fouling and to develop efficacious desalination technologies that can bolster the supply of available freshwater. This study presents a reactive transport simulation of brine formation and scale deposition during reverse osmosis (RO) desalination. The simulation conceptually represents the RO module as a one-dimensional domain, where feed water directionally enters the domain with a prescribed fluid velocity and is iteratively concentrated in the immobile layer of a dual porosity model. Geochemical PHREEQC code numerically evaluated the conceptual model with parameters for the BW30-400 RO module and for real water feed sources – e.g. the Red and Mediterranean seas, and produced waters from American oil-wells, based upon peer-review data. The presented simulation is computationally simpler, and hence less resource intensive, than the existent and more rigorous simulations of desalination phenomena, like TOUGHREACT. The end-user may readily prepare input files and execute simulations on a personal computer with open source software. The graphical results of fouling-potential and brine characteristics may therefore be particularly useful as the initial tool for screening candidate feed water sources and/or informing the selection of an RO module.Keywords: desalination, PHREEQC, reactive transport, scaling
Procedia PDF Downloads 1362346 Evaluation: Developing An Appropriate Survey Instrument For E-Learning
Authors: Brenda Ravenscroft, Ulemu Luhanga, Bev King
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A comprehensive evaluation of online learning needs to include a blend of educational design, technology use, and online instructional practices that integrate technology appropriately for developing and delivering quality online courses. Research shows that classroom-based evaluation tools do not adequately capture the dynamic relationships between content, pedagogy, and technology in online courses. Furthermore, studies suggest that using classroom evaluations for online courses yields lower than normal scores for instructors, and may affect faculty negatively in terms of administrative decisions. In 2014, the Faculty of Arts and Science at Queen’s University responded to this evidence by seeking an alternative to the university-mandated evaluation tool, which is designed for classroom learning. The Faculty is deeply engaged in e-learning, offering large variety of online courses and programs in the sciences, social sciences, humanities and arts. This paper describes the process by which a new student survey instrument for online courses was developed and piloted, the methods used to analyze the data, and the ways in which the instrument was subsequently adapted based on the results. It concludes with a critical reflection on the challenges of evaluating e-learning. The Student Evaluation of Online Teaching Effectiveness (SEOTE), developed by Arthur W. Bangert in 2004 to assess constructivist-compatible online teaching practices, provided the starting point. Modifications were made in order to allow the instrument to serve the two functions required by the university: student survey results provide the instructor with feedback to enhance their teaching, and also provide the institution with evidence of teaching quality in personnel processes. Changes were therefore made to the SEOTE to distinguish more clearly between evaluation of the instructor’s teaching and evaluation of the course design, since, in the online environment, the instructor is not necessarily the course designer. After the first pilot phase, involving 35 courses, the results were analyzed using Stobart's validity framework as a guide. This process included statistical analyses of the data to test for reliability and validity, student and instructor focus groups to ascertain the tool’s usefulness in terms of the feedback it provided, and an assessment of the utility of the results by the Faculty’s e-learning unit responsible for supporting online course design. A set of recommendations led to further modifications to the survey instrument prior to a second pilot phase involving 19 courses. Following the second pilot, statistical analyses were repeated, and more focus groups were used, this time involving deans and other decision makers to determine the usefulness of the survey results in personnel processes. As a result of this inclusive process and robust analysis, the modified SEOTE instrument is currently being considered for adoption as the standard evaluation tool for all online courses at the university. Audience members at this presentation will be stimulated to consider factors that differentiate effective evaluation of online courses from classroom-based teaching. They will gain insight into strategies for introducing a new evaluation tool in a unionized institutional environment, and methodologies for evaluating the tool itself.Keywords: evaluation, online courses, student survey, teaching effectiveness
Procedia PDF Downloads 2662345 Analysis of Population and Growth Rate Methanotof Bateria as Reducers Methane Gases Emission in Rice Field
Authors: Maimuna Nontji
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The life cycle of rice plant has three phases of growth; they are the vegetative, reproductive and maturation phase. They greatly affect the life of dynamics metanotrof bacterial as reducer methane emissions in the rice field, both of population and on the rate of growth. The aim of this study was to analyze the population and growth rate of methanotrof isolates which has been isolated in previous studies. Isolates were taken at all the life cycle of rice plant. Population of analysis was conducted by standard plate count method and growth rate was analysed by logarithmic calculation. The results showed that each isolate varied in population and growth rate. The highest population was obtained in the isolates Gowa Methanotrof Reproductive (GMR 8) about 7.06 x 10 11 cfu / ml on 3 days of incubation and the lowest population was obtained in the Gowa Methanotrof Maturation (GMP 5) about 0.27 x 10 11 cfu / ml on 7 day of incubation. Some isolate were demonstrated in long growth rate about 5 days of incubation and another are 3 days.Keywords: emission, methanotrof, methane, population
Procedia PDF Downloads 4502344 Synthesis, Characterization and Application of Undoped and Fe Doped TiO₂ (Ti₁₋ₓFeₓO₂; X=0.01, 0.02, 0.03) Nanoparticles
Authors: Sudhakar Saroj, Satya Vir Singh
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Undoped and Fe doped TiO₂, Ti₁₋ₓFeₓO₂ (x=0.00, 0.01, 0.03, 0.05, 0.07 and 0.09) have been synthesized by solution combustion method using Titanium (IV) oxide as a precursor, and also were characterized by XRD, DRS, FTIR, XPS, SEM, and EDX. The formation of anatase phase of undoped and Fe TiO₂ nanoparticles were confirmed by XRD, and the average crystallite size was determined by Debye-Scherer's equation. The DRS analysis indicates the shifting of light absorbance in visible region from UV region with increasing the doping concentration in TiO₂. The vibrational band of the Ti-O lattice was confirmed by the FT-IR spectrum. The XPS results confirm the presence of elements of titanium, oxygen and iron in the synthesized samples and determine the binding energy of elements. SEM image of the above-synthesized nanoparticles showed the spherical shape of nanoparticles. The purities of the synthesized nanoparticles were confirmed by EDX analysis. The photocatalytic activities of the synthesized nanoparticles were tested by studying the degradation of dye (Direct Blue 199) in the photocatalytic reactor. The Ti₀.₉₇Fe₀.₀₃O₂ photocatalyst shows highest photodegradation activity among all the synthesized undoped and Fe doped TiO₂ photocatalyst.Keywords: direct blue 199, nanoparticles, TiO₂, photodegradation
Procedia PDF Downloads 2362343 Evaluation of Wheat Varieties for Water Use Efficiency under Staggering Sowing Times and Variable Irrigation Regimes under Timely and Late Sown Conditions
Authors: Vaibhav Baliyan, S. S. Parihar
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With the rise in temperature during reproductive phase and moisture stress, winter wheat yields are likely to decrease because of limited plant growth, higher rate of night respiration, higher spikelet sterility or number of grains per spike and restricted embryo development thereby reducing grain number. Crop management practices play a pivotal role in minimizing adverse effects of terminal heat stress on wheat production. Amongst various agronomic management practices, adjusting sowing date, crop cultivars and irrigation scheduling have been realized to be simple yet powerful, implementable and eco-friendly mitigation strategies to sustain yields under elevated temperature conditions. Taking into account, large variability in wheat production in space and time, a study was conducted to identify the suitable wheat varieties under both early and late planting with suitable irrigation schedule for minimizing terminal heat stress effect and thereby improving wheat production. Experiments were conducted at research farms of Indian Agricultural Research Institute, New Delhi, India, separately for timely and late sown conditions with suitable varieties with staggering dates of sowing from 1st November to 30th November in case of timely sown and from 1st December to 31st December for late sown condition. The irrigation schedule followed for both the experiments were 100% of ETc (evapotranspiration of crop), 80% of ETc and 60% of ETc. Results of the timely sown experiment indicated that 1st November sowing resulted in higher grain yield followed by 10th November. However, delay in sowing thereafter resulted in gradual decrease in yield and the maximum reduction was noticed under 30th November sowing. Amongst the varieties, HD3086 produced higher grain yield compared to other varieties. Irrigation applied based on 100% of ETc gave higher yield comparable to 80% of ETc but both were significantly higher than 60% of ETc. It was further observed that even liberal irrigation under 100% of ETc could not compensate the yield under delayed sowing suggesting that rise in temperature beyond January adversely affected the growth and development of crop as well as forced maturity resulting in significant reduction of yield attributing characters due to terminal heat stress. Similar observations were recorded under late sown experiment too. Planting on 1st December along with 100% ETc of irrigation schedule resulted in significantly higher grain yield as compared to other dates and irrigation regimes. Further, it was observed that reduction in yield under late sown conditions was significantly large than the timely sown conditions irrespective of the variety grown and irrigation schedule followed. Delayed sowing resulted in reducing crop growth period and forced maturity in turn led to significant deterioration in all the yield attributing characters and there by reduction in yield suggesting that terminal heat stress had greater impact on yield under late sown crop than timely sown due to temperature rise coinciding with reproductive phase of the crop.Keywords: climate, irrigation, mitigation, wheat
Procedia PDF Downloads 1202342 Co-Culture with Murine Stromal Cells Enhances the In-vitro Expansion of Hematopoietic Stem Cells in Response to Low Concentrations of Trans-Resveratrol
Authors: Mariyah Poonawala, Selvan Ravindran, Anuradha Vaidya
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Despite much progress in understanding the regulatory factors and cytokines that support the maturation of the various cell lineages of the hematopoietic system, factors that govern the self-renewal and proliferation of hematopoietic stem cells (HSCs) is still a grey area of research. Hematopoietic stem cell transplantation (HSCT) has evolved over the years and gained tremendous importance in the treatment of both malignant and non-malignant diseases. However, factors such as graft rejection and multiple organ failure have challenged HSCT from time to time, underscoring the urgent need for development of milder processes for successful hematopoietic transplantation. An emerging concept in the field of stem cell biology states that the interactions between the bone-marrow micro-environment and the hematopoietic stem and progenitor cells is essential for regulation, maintenance, commitment and proliferation of stem cells. Understanding the role of mesenchymal stromal cells in modulating the functionality of HSCs is, therefore, an important area of research. Trans-resveratrol has been extensively studied for its various properties to combat and prevent cancer, diabetes and cardiovascular diseases etc. The aim of the present study was to understand the effect of trans-resveratrol on HSCs using single and co-culture systems. We have used KG1a cells since it is a well accepted hematopoietic stem cell model system. Our preliminary experiments showed that low concentrations of trans-resveratrol stimulated the HSCs to undergo proliferation whereas high concentrations of trans-resveratrol did not stimulate the cells to proliferate. We used a murine fibroblast cell line, M210B4, as a stromal feeder layer. On culturing the KG1a cells with M210B4 cells, we observed that the stimulatory as well as inhibitory effects of trans-resveratrol at low and high concentrations respectively, were enhanced. Our further experiments showed that low concentration of trans-resveratrol reduced the generation of reactive oxygen species (ROS) and nitric oxide (NO) whereas high concentrations increased the oxidative stress in KG1a cells. We speculated that perhaps the oxidative stress was imposing inhibitory effects at high concentration and the same was confirmed by performing an apoptotic assay. Furthermore, cell cycle analysis and growth kinetic experiments provided evidence that low concentration of trans-resveratrol reduced the doubling time of the cells. Our hypothesis is that perhaps at low concentration of trans-resveratrol the cells get pushed into the G0/G1 phase and re-enter the cell cycle resulting in their proliferation, whereas at high concentration the cells are perhaps arrested at G2/M phase or at cytokinesis and therefore undergo apoptosis. Liquid Chromatography-Quantitative-Time of Flight–Mass Spectroscopy (LC-Q-TOF MS) analyses indicated the presence of trans-resveratrol and its metabolite(s) in the supernatant of the co-cultured cells incubated with high concentration of trans-resveratrol. We conjecture that perhaps the metabolites of trans-resveratrol are responsible for the apoptosis observed at the high concentration. Our findings may shed light on the unsolved problems in the in vitro expansion of stem cells and may have implications in the ex vivo manipulation of HSCs for therapeutic purposes.Keywords: co-culture system, hematopoietic micro-environment, KG1a cell line, M210B4 cell line, trans-resveratrol
Procedia PDF Downloads 2582341 Global Stability Analysis of a Coupled Model for Healthy and Cancerous Cells Dynamics in Acute Myeloid Leukemia
Authors: Abdelhafid Zenati, Mohamed Tadjine
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The mathematical formulation of biomedical problems is an important phase to understand and predict the dynamic of the controlled population. In this paper we perform a stability analysis of a coupled model for healthy and cancerous cells dynamics in Acute Myeloid Leukemia, this represents our first aim. Second, we illustrate the effect of the interconnection between healthy and cancer cells. The PDE-based model is transformed to a nonlinear distributed state space model (delay system). For an equilibrium point of interest, necessary and sufficient conditions of global asymptotic stability are given. Thus, we came up to give necessary and sufficient conditions of global asymptotic stability of the origin and the healthy situation and control of the dynamics of normal hematopoietic stem cells and cancerous during myelode Acute leukemia. Simulation studies are given to illustrate the developed results.Keywords: distributed delay, global stability, modelling, nonlinear models, PDE, state space
Procedia PDF Downloads 2522340 Investigation of Mechanical and Rheological Properties of Poly (trimethylene terephthalate) (PTT)/Polyethylene Blend Using Carboxylate and Ionomer as Compatibilizers
Authors: Wuttikorn Chayapanja, Sutep Charoenpongpool, Manit Nithitanakul, Brian P. Grady
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Poly (trimethylene terephthalate) (PTT) is a linear aromatic polyester with good strength and stiffness, good surface appearance, low shrinkage and war page, and good dimensional stability. However, it has low impact strength which is a problem in automotive application. Thus, modification of PTT with the other polymer or polymer blending is a one way to develop a new material with excellence properties. In this study, PTT/High Density Polyethylene (HDPE) blends and PTT/Linear Low Density Polyethylene (LLDPE) blends with and without compatibilizers base on maleic anhydride grafted HDPE (MAH-g-HDPE) and ethylene-methacrylic acid neutralized sodium metal (Na-EMAA) were prepared by a twin-screw extruder. The blended samples with different ratios of polymers and compatibilizers were characterized on mechanical and rheological properties. Moreover, the phase morphology and dispersion size were studied by using SEM to give better understanding of the compatibility of the blends.Keywords: poly trimethylene terephthalate, polyethylene, compatibilizer, polymer blend
Procedia PDF Downloads 4142339 Optimal Design of the Power Generation Network in California: Moving towards 100% Renewable Electricity by 2045
Authors: Wennan Long, Yuhao Nie, Yunan Li, Adam Brandt
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To fight against climate change, California government issued the Senate Bill No. 100 (SB-100) in 2018 September, which aims at achieving a target of 100% renewable electricity by the end of 2045. A capacity expansion problem is solved in this case study using a binary quadratic programming model. The optimal locations and capacities of the potential renewable power plants (i.e., solar, wind, biomass, geothermal and hydropower), the phase-out schedule of existing fossil-based (nature gas) power plants and the transmission of electricity across the entire network are determined with the minimal total annualized cost measured by net present value (NPV). The results show that the renewable electricity contribution could increase to 85.9% by 2030 and reach 100% by 2035. Fossil-based power plants will be totally phased out around 2035 and solar and wind will finally become the most dominant renewable energy resource in California electricity mix.Keywords: 100% renewable electricity, California, capacity expansion, mixed integer non-linear programming
Procedia PDF Downloads 1712338 Ultrasound Disintegration as a Potential Method for the Pre-Treatment of Virginia Fanpetals (Sida hermaphrodita) Biomass before Methane Fermentation Process
Authors: Marcin Dębowski, Marcin Zieliński, Mirosław Krzemieniewski
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As methane fermentation is a complex series of successive biochemical transformations, its subsequent stages are determined, to a various extent, by physical and chemical factors. A specific state of equilibrium is being settled in the functioning fermentation system between environmental conditions and the rate of biochemical reactions and products of successive transformations. In the case of physical factors that influence the effectiveness of methane fermentation transformations, the key significance is ascribed to temperature and intensity of biomass agitation. Among the chemical factors, significant are pH value, type, and availability of the culture medium (to put it simply: the C/N ratio) as well as the presence of toxic substances. One of the important elements which influence the effectiveness of methane fermentation is the pre-treatment of organic substrates and the mode in which the organic matter is made available to anaerobes. Out of all known and described methods for organic substrate pre-treatment before methane fermentation process, the ultrasound disintegration is one of the most interesting technologies. Investigations undertaken on the ultrasound field and the use of installations operating on the existing systems result principally from very wide and universal technological possibilities offered by the sonication process. This physical factor may induce deep physicochemical changes in ultrasonicated substrates that are highly beneficial from the viewpoint of methane fermentation processes. In this case, special role is ascribed to disintegration of biomass that is further subjected to methane fermentation. Once cell walls are damaged, cytoplasm and cellular enzymes are released. The released substances – either in dissolved or colloidal form – are immediately available to anaerobic bacteria for biodegradation. To ensure the maximal release of organic matter from dead biomass cells, disintegration processes are aimed to achieve particle size below 50 μm. It has been demonstrated in many research works and in systems operating in the technical scale that immediately after substrate supersonication the content of organic matter (characterized by COD, BOD5 and TOC indices) was increasing in the dissolved phase of sedimentation water. This phenomenon points to the immediate sonolysis of solid substances contained in the biomass and to the release of cell material, and consequently to the intensification of the hydrolytic phase of fermentation. It results in a significant reduction of fermentation time and increased effectiveness of production of gaseous metabolites of anaerobic bacteria. Because disintegration of Virginia fanpetals biomass via ultrasounds applied in order to intensify its conversion is a novel technique, it is often underestimated by exploiters of agri-biogas works. It has, however, many advantages that have a direct impact on its technological and economical superiority over thus far applied methods of biomass conversion. As for now, ultrasound disintegrators for biomass conversion are not produced on the mass-scale, but by specialized groups in scientific or R&D centers. Therefore, their quality and effectiveness are to a large extent determined by their manufacturers’ knowledge and skills in the fields of acoustics and electronic engineering.Keywords: ultrasound disintegration, biomass, methane fermentation, biogas, Virginia fanpetals
Procedia PDF Downloads 3682337 The Solvent Extraction of Uranium, Plutonium and Thorium from Aqueous Solution by 1-Hydroxyhexadecylidene-1,1-Diphosphonic Acid
Authors: M. Bouhoun Ali, A. Y. Badjah Hadj Ahmed, M. Attou, A. Elias, M. A. Didi
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In this paper, the solvent extraction of uranium(VI), plutonium(IV) and thorium(IV) from aqueous solutions using 1-hydroxyhexadecylidene-1,1-diphosphonic acid (HHDPA) in treated kerosene has been investigated. The HHDPA was previously synthesized and characterized by FT-IR, 1H NMR, 31P NMR spectroscopy and elemental analysis. The effects contact time, initial pH, initial metal concentration, aqueous/organic phase ratio, extractant concentration and temperature on the extraction process have been studied. An empirical modelling was performed by using a 25 full factorial design, and regression equation for extraction metals was determined from the data. The conventional log-log analysis of the extraction data reveals that ratios of extractant to extracted U(VI), Pu(IV) and Th(IV) are 1:1, 1:2 and 1:2, respectively. Thermodynamic parameters showed that the extraction process was exothermic heat and spontaneous. The obtained optimal parameters were applied to real effluents containing uranium(VI), plutonium(IV) and thorium(IV) ions.Keywords: solvent extraction, uranium, plutonium, thorium, 1-hydroxyhexadecylidene-1-1-diphosphonic acid, aqueous solution
Procedia PDF Downloads 2882336 Existing Cardiovascular Risk among Children Diagnosed with Type 1 Diabetes Mellitus at the Emergency Clinic
Authors: Masuma Novak, Daniel Novak
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Background: Sweden along with other Nordic countries has the highest incidence of type 1 diabetes mellitus (T1DM) worldwide. The trend is increasing globally. The diagnosis is often given at the emergency clinic when children arrive with cardinal symptom of T1DM. Children with T1DM are known to have an increased risk of microvascular- and macrovascular complications. A family history of cardiovascular complications may further increase their risk. Clinically evident diabetes-related vascular complications are however rarely visible in childhood and adolescence, whereby an intensive diabetes treatment and normoglycemic control is a goal for every child. This study is a risk evaluation of children with T1DM based on their family’s cardiovascular history. Method: Since 2005 the Better Diabetes Diagnosis (BDD) study is a nationwide Swedish prospective cohort study that recruits new-onset T1DM who are less than 18 years old at time of diagnosis. For each newly diagnosed child, blood samples are collected for specific HLA genotyping and islet autoantibody assays and their family’s cardiovascular history is evaluated. As part of the BDD study, during the years 2010-2013 all children diagnosed with T1DM at the Queen Silvia’s Children’s Hospital in Sweden were asked about their family’s cardiovascular history. Questions regarded maternal and paternal high blood pressure, stroke, and myocardial infarction before the age of 55 years, and hyperlipidemia were answered. A maximum risk score of eight was possible. All children are clinically observed prospectively for early functional and structural abnormalities such as protein uremia, blood pressure, and retinopathy. Results: A total of 275 children aged 0 to 18 years were diagnosed with T1DM at the Queen Silvia’s Children’s Hospital emergency clinic during this four year period. The participation rate was 99.7%. 26.4% of the children had no hereditary cardiovascular risk factors. 22.7 % had one risk factor and 18.8% had two risk factors. 14.8% had three risk factors. 9.7% had four risk factors and 7.5% had five risk factors or more. Conclusion: Among children with T1DM in Sweden there is a difference in hereditary cardiovascular risk factors. These results indicate that children with T1DM who also have increased hereditary cardiovascular risk factors should be monitored closely with early screening for functional and structural cardiovascular abnormalities. This is a very preliminary and ongoing study which will be complemented with the cardiovascular risk analysis among children without T1DM.Keywords: children, type I diabetes, emergency clinic, CVD risk
Procedia PDF Downloads 3652335 Becoming Academic in the Entrepreneurial University: Researcher Identities and Research Impact Development
Authors: Victoria G. Mountford-Brown
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The concept of the Entrepreneurial University and emphasis on higher education institutions as both hives of innovation and as producers of future innovators accord special significance to the role of academic researchers in future economic and social prosperity. Researcher development in the UK has embedded an emphasis or ‘enterprise lens’ on developing the capabilities of researchers to support a stable economy whilst providing solutions to societal challenges. However, the notion of the ‘entrepreneurial university’ and what that represents to many academics is met with tension and (dis)engagement in the premises of the ‘knowledge economy’ or ‘academic capitalism.’ Set in a landscape of UK higher education wherein the increasing emphasis on research impact, coupled with increasing competition for scarce funding, has created a ‘climate of performativity’. This research seeks to better understand the ways in which academic identities are (re)constructed in the everyday experiences of doctoral (PGR) and early career researchers (ECRs) as they navigate what is referred to by some as the ‘academic hunger games’. These daily pressures and high expectations of success are part of the identity work PGRs/ECRs undergo. This is often fraught with tension and struggles to adapt to the research environment suggesting a reason for imposter phenomenon to be rife in academia – particularly (but not exclusively) in the early stages of development. This pilot study involves qualitative semi-structured exploratory interviews with a mixed gendered sample of participants from a variety of subject disciplines who have taken part in an intensive 3-day innovation and enterprise program for PGR and ECRs premised on developing personal and research impact. The research seeks to better understand the processes of identity formation of becoming academic and offers a commentary on the notions of ‘imposter phenomenon’ and the exchange and development of resources or capital needed to ‘play the game’ in academia in the context of the ‘entrepreneurial university’. It explores ongoing (re)constructions of what it means to be an academic and the different ways in which social identities may embody and challenge the development of entrepreneurial academic identities. As such, it aims to contribute to our understanding of the innovation ecosystem of academia and the prosperity of academic researchers.Keywords: entreprenruial development, higher education, identities, researcher development
Procedia PDF Downloads 962334 The Magnetized Quantum Breathing in Cylindrical Dusty Plasma
Authors: A. Abdikian
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A quantum breathing mode has been theatrically studied in quantum dusty plasma. By using linear quantum hydrodynamic model, not only the quantum dispersion relation of rotation mode but also void structure has been derived in the presence of an external magnetic field. Although the phase velocity of the magnetized quantum breathing mode is greater than that of unmagnetized quantum breathing mode, attenuation of the magnetized quantum breathing mode along radial distance seems to be slower than that of unmagnetized quantum breathing mode. Clearly, drawing the quantum breathing mode in the presence and absence of a magnetic field, we found that the magnetic field alters the distribution of dust particles and changes the radial and azimuthal velocities around the axis. Because the magnetic field rotates the dust particles and collects them, it could compensate the void structure.Keywords: the linear quantum hydrodynamic model, the magnetized quantum breathing mode, the quantum dispersion relation of rotation mode, void structure
Procedia PDF Downloads 2982333 Repeatable Surface Enhanced Raman Spectroscopy Substrates from SERSitive for Wide Range of Chemical and Biological Substances
Authors: Monika Ksiezopolska-Gocalska, Pawel Albrycht, Robert Holyst
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Surface Enhanced Raman Spectroscopy (SERS) is a technique used to analyze very low concentrations of substances in solutions, even in aqueous solutions - which is its advantage over IR. This technique can be used in the pharmacy (to check the purity of products); forensics (whether at a crime scene there were any illegal substances); or medicine (serving as a medical test) and lots more. Due to the high potential of this technique, its increasing popularity in analytical laboratories, and simultaneously - the absence of appropriate platforms enhancing the SERS signal (crucial to observe the Raman effect at low analyte concentration in solutions (1 ppm)), we decided to invent our own SERS platforms. As an enhancing layer, we have chosen gold and silver nanoparticles, because these two have the best SERS properties, and each has an affinity for the other kind of particles, which increases the range of research capabilities. The next step was to commercialize them, which resulted in the creation of the company ‘SERSitive.eu’ focusing on production of highly sensitive (Ef = 10⁵ – 10⁶), homogeneous and reproducible (70 - 80%) substrates. SERStive SERS substrates are made using the electrodeposition of silver or silver-gold nanoparticles technique. Thanks to a very detailed analysis of data based on studies optimizing such parameters as deposition time, temperature of the reaction solution, applied potential, used reducer, or reagent concentrations using a standardized compound - p-mercaptobenzoic acid (PMBA) at a concentration of 10⁻⁶ M, we have developed a high-performance process for depositing precious metal nanoparticles on the surface of ITO glass. In order to check a quality of the SERSitive platforms, we examined the wide range of the chemical compounds and the biological substances. Apart from analytes that have great affinity to the metal surfaces (e.g. PMBA) we obtained very good results for those fitting less the SERS measurements. Successfully we received intensive, and what’s more important - very repetitive spectra for; amino acids (phenyloalanine, 10⁻³ M), drugs (amphetamine, 10⁻⁴ M), designer drugs (cathinone derivatives, 10⁻³ M), medicines and ending with bacteria (Listeria, Salmonella, Escherichia coli) and fungi.Keywords: nanoparticles, Raman spectroscopy, SERS, SERS applications, SERS substrates, SERSitive
Procedia PDF Downloads 1512332 Multi-Classification Deep Learning Model for Diagnosing Different Chest Diseases
Authors: Bandhan Dey, Muhsina Bintoon Yiasha, Gulam Sulaman Choudhury
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Chest disease is one of the most problematic ailments in our regular life. There are many known chest diseases out there. Diagnosing them correctly plays a vital role in the process of treatment. There are many methods available explicitly developed for different chest diseases. But the most common approach for diagnosing these diseases is through X-ray. In this paper, we proposed a multi-classification deep learning model for diagnosing COVID-19, lung cancer, pneumonia, tuberculosis, and atelectasis from chest X-rays. In the present work, we used the transfer learning method for better accuracy and fast training phase. The performance of three architectures is considered: InceptionV3, VGG-16, and VGG-19. We evaluated these deep learning architectures using public digital chest x-ray datasets with six classes (i.e., COVID-19, lung cancer, pneumonia, tuberculosis, atelectasis, and normal). The experiments are conducted on six-classification, and we found that VGG16 outperforms other proposed models with an accuracy of 95%.Keywords: deep learning, image classification, X-ray images, Tensorflow, Keras, chest diseases, convolutional neural networks, multi-classification
Procedia PDF Downloads 922331 A Design-Based Approach to Developing a Mobile Learning System
Authors: Martina Holenko Dlab, Natasa Hoic-Bozic, Ivica Boticki
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This paper presents technologically innovative and scalable mobile learning solution within the SCOLLAm project (“Opening up education through Seamless and COLLAborative mobile learning on tablet computers”). The main research method applied during the development of the SCOLLAm mobile learning system is design-based research. It assumes iterative refinement of the system guided by collaboration between researches and practitioners. Following the identification of requirements, a multiplatform mobile learning system SCOLLAm [in]Form was developed. Several experiments were designed and conducted in the first and second grade of elementary school. SCOLLAm [in]Form system was used to design learning activities for math classes during which students practice calculation. System refinements were based on experience and interaction data gathered during class observations. In addition to implemented improvements, the data were used to outline possible improvements and deficiencies of the system that should be addressed in the next phase of the SCOLLAm [in]Form development.Keywords: adaptation, collaborative learning, educational technology, mobile learning, tablet computers
Procedia PDF Downloads 2722330 An Adaptive Conversational AI Approach for Self-Learning
Authors: Airy Huang, Fuji Foo, Aries Prasetya Wibowo
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In recent years, the focus of Natural Language Processing (NLP) development has been gradually shifting from the semantics-based approach to deep learning one, which performs faster with fewer resources. Although it performs well in many applications, the deep learning approach, due to the lack of semantics understanding, has difficulties in noticing and expressing a novel business case with a pre-defined scope. In order to meet the requirements of specific robotic services, deep learning approach is very labor-intensive and time consuming. It is very difficult to improve the capabilities of conversational AI in a short time, and it is even more difficult to self-learn from experiences to deliver the same service in a better way. In this paper, we present an adaptive conversational AI algorithm that combines both semantic knowledge and deep learning to address this issue by learning new business cases through conversations. After self-learning from experience, the robot adapts to the business cases originally out of scope. The idea is to build new or extended robotic services in a systematic and fast-training manner with self-configured programs and constructed dialog flows. For every cycle in which a chat bot (conversational AI) delivers a given set of business cases, it is trapped to self-measure its performance and rethink every unknown dialog flows to improve the service by retraining with those new business cases. If the training process reaches a bottleneck and incurs some difficulties, human personnel will be informed of further instructions. He or she may retrain the chat bot with newly configured programs, or new dialog flows for new services. One approach employs semantics analysis to learn the dialogues for new business cases and then establish the necessary ontology for the new service. With the newly learned programs, it completes the understanding of the reaction behavior and finally uses dialog flows to connect all the understanding results and programs, achieving the goal of self-learning process. We have developed a chat bot service mounted on a kiosk, with a camera for facial recognition and a directional microphone array for voice capture. The chat bot serves as a concierge with polite conversation for visitors. As a proof of concept. We have demonstrated to complete 90% of reception services with limited self-learning capability.Keywords: conversational AI, chatbot, dialog management, semantic analysis
Procedia PDF Downloads 1362329 Applications of Nanoparticles via Laser Ablation in Liquids: A Review
Authors: Fawaz M. Abdullah, Abdulrahman M. Al-Ahmari, Madiha Rafaqat
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Laser ablation of any solid target in the liquid leads to fabricate nanoparticles (NPs) with metal or different compositions of materials such as metals, alloys, oxides, carbides, hydroxides. The fabrication of NPs in liquids based on laser ablation has grown up rapidly in the last decades compared to other techniques. Nowadays, laser ablation has been improved to prepare different types of NPs with special morphologies, microstructures, phases, and sizes, which can be applied in various fields. The paper reviews and highlights the different sizes, shapes and application field of nanoparticles that are produced by laser ablation under different liquids and materials. Also, the paper provides a case study for producing a titanium NPs produced by laser ablation submerged in distilled water. The size of NPs is an important parameter, especially for their usage and applications. The size and shape have been analyzed by SEM, (EDAX) was applied to evaluate the oxidation and elements of titanium NPs and the XRD was used to evaluate the phase composition and the peaks of both titanium and some element. SEM technique showed that the synthesized NPs size ranges were between 15-35 nm which can be applied in various field such as annihilator for cancerous cell etc.Keywords: nanoparticles, laser ablation, titanium NPs, applications
Procedia PDF Downloads 1392328 Development of Building Information Modeling in Property Industry: Beginning with Building Information Modeling Construction
Authors: B. Godefroy, D. Beladjine, K. Beddiar
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In France, construction BIM actors commonly evoke the BIM gains for exploitation by integrating of the life cycle of a building. The standardization of level 7 of development would achieve this stage of the digital model. The householders include local public authorities, social landlords, public institutions (health and education), enterprises, facilities management companies. They have a dual role: owner and manager of their housing complex. In a context of financial constraint, the BIM of exploitation aims to control costs, make long-term investment choices, renew the portfolio and enable environmental standards to be met. It assumes a knowledge of the existing buildings, marked by its size and complexity. The information sought must be synthetic and structured, it concerns, in general, a real estate complex. We conducted a study with professionals about their concerns and ways to use it to see how householders could benefit from this development. To obtain results, we had in mind the recurring interrogation of the project management, on the needs of the operators, we tested the following stages: 1) Inculcate a minimal culture of BIM with multidisciplinary teams of the operator then by business, 2) Learn by BIM tools, the adaptation of their trade in operations, 3) Understand the place and creation of a graphic and technical database management system, determine the components of its library so their needs, 4) Identify the cross-functional interventions of its managers by business (operations, technical, information system, purchasing and legal aspects), 5) Set an internal protocol and define the BIM impact in their digital strategy. In addition, continuity of management by the integration of construction models in the operation phase raises the question of interoperability in the control of the production of IFC files in the operator’s proprietary format and the export and import processes, a solution rivaled by the traditional method of vectorization of paper plans. Companies that digitize housing complex and those in FM produce a file IFC, directly, according to their needs without recourse to the model of construction, they produce models business for the exploitation. They standardize components, equipment that are useful for coding. We observed the consequences resulting from the use of the BIM in the property industry and, made the following observations: a) The value of data prevail over the graphics, 3D is little used b) The owner must, through his organization, promote the feedback of technical management information during the design phase c) The operator's reflection on outsourcing concerns the acquisition of its information system and these services, observing the risks and costs related to their internal or external developments. This study allows us to highlight: i) The need for an internal organization of operators prior to a response to the construction management ii) The evolution towards automated methods for creating models dedicated to the exploitation, a specialization would be required iii) A review of the communication of the project management, management continuity not articulating around his building model, it must take into account the environment of the operator and reflect on its scope of action.Keywords: information system, interoperability, models for exploitation, property industry
Procedia PDF Downloads 1442327 Geochemical and Petrological Survey in Northern Ethiopia Basement Rocks for Investigation of Gold and Base Metal Mineral Potential in Finarwa, Southeast Tigray, Ethiopia
Authors: Siraj Beyan Mohamed, Woldia University
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The study is accompanied in northern Ethiopian basement rocks, Finarwa area, and its surrounding areas, south eastern Tigray. From the field observations, the geology of the area haven been described and mapped based on mineral composition, texture, structure, and colour of both fresh and weather rocks. Inductively coupled plasma mass spectrometry (ICP-MS) and atomic absorption spectrometry (AAS) have conducted to analysis gold and base metal mineralization. The ore mineral under microscope are commonly base metal sulphides pyrrhotite, Chalcopyrite, pentilanditeoccurring in variable proportions. Galena, chalcopyrite, pyrite, and gold mineral are hosted in quartz vein. Pyrite occurs both in quartz vein and enclosing rocks as a primary mineral. The base metal sulfides occur as disseminated, vein filling, and replacement. Geochemical analyses result determination of the threshold of geochemical anomalies is directly related to the identification of mineralization information. From samples, stream sediment samples and the soil samples indicated that the most promising mineralization occur in the prospect area are gold(Au), copper (Cu), and zinc (Zn). This is also supported by the abundance of chalcopyrite and sphalerite in some highly altered samples. The stream sediment geochemical survey data shows relatively higher values for zinc compared to Pb and Cu. The moderate concentration of the base metals in some of the samples indicates availability base metal mineralization in the study area requiring further investigation. The rock and soil geochemistry shows the significant concentration of gold with maximum value of 0.33ppm and 0.97 ppm in the south western part of the study area. In Finarwa, artisanal gold mining has become an increasingly widespread economic activity of the local people undertaken by socially differentiated groups with a wide range of education levels and economic backgrounds incorporating a wide variety of ‘labour intensive activities without mechanisation.Keywords: gold, base metal, anomaly, threshold
Procedia PDF Downloads 1232326 The Effect of Aromatherapy with Citrus aurantium Blossom Essential Oil on Premenstrual Syndrome in University Students: A Clinical Trial Study
Authors: Neda Jamalimoghadam, Naval Heydari, Maliheh Abootalebi, Maryam Kasraeian, M. Emamghoreishi , Akbarzadeh Marzieh
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Background: The aim was to investigate the effect of aromatherapy using Citrus aurantium blossom essential oil on premenstrual syndrome in university students. Methods: In this double-blind clinical trial was controlled on 62 students from March 2016 to February 2017. The intervention with 0.5% of C. Aurantium blossom essential oil and control was inhalation of odorless sweet almond oil in the luteal phase of the menstrual cycle. The screening questionnaire (PSST) for PMSwas filled out before and also one and two months after the intervention. Results: Mean score of overall symptoms of PMS between the Bitter orange and control groups In the first (p < 0.003) and second months (p < 0.001) of the intervention was significant. Besides, decreased the mean score of psychological symptoms in the intervention group (p < 0.001), but on physical symptoms and social function were not significant (p > 0.05). Conclusion: The aromatherapy with Citrus aurantium blossom improved the symptoms of premenstrual syndrome.Keywords: aromatherapy, Citrus Aurantium, premenstrual syndrome, oil, students
Procedia PDF Downloads 2262325 Surface Enhanced Infrared Absorption for Detection of Ultra Trace of 3,4- Methylene Dioxy- Methamphetamine (MDMA)
Authors: Sultan Ben Jaber
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Optical properties of molecules exhibit dramatic changes when adsorbed close to nano-structure metallic surfaces such as gold and silver nanomaterial. This phenomena opened a wide range of research to improve conventional spectroscopies efficiency. A well-known technique that has an intensive focus of study is surface-enhanced Raman spectroscopy (SERS), as since the first observation of SERS phenomena, researchers have published a great number of articles about the potential mechanisms behind this effect as well as developing materials to maximize the enhancement. Infrared and Raman spectroscopy are complementary techniques; thus, surface-enhanced infrared absorption (SEIRA) also shows a noticeable enhancement of molecules in the mid-IR excitation on nonmetallic structure substrates. In the SEIRA, vibrational modes that gave change in dipole moments perpendicular to the nano-metallic substrate enhanced 200 times greater than the free molecule’s modes. SEIRA spectroscopy is promising for the characterization and identification of adsorbed molecules on metallic surfaces, especially at trace levels. IR reflection-absorption spectroscopy (IRAS) is a well-known technique for measuring IR spectra of adsorbed molecules on metallic surfaces. However, SEIRA spectroscopy sensitivity is up to 50 times higher than IRAS. SEIRA enhancement has been observed for a wide range of molecules adsorbed on metallic substrates such as Au, Ag, Pd, Pt, Al, and Ni, but Au and Ag substrates exhibited the highest enhancement among the other mentioned substrates. In this work, trace levels of 3,4-methylenedioxymethamphetamine (MDMA) have been detected using gold nanoparticles (AuNPs) substrates with surface-enhanced infrared absorption (SEIRA). AuNPs were first prepared and washed, then mixed with different concentrations of MDMA samples. The process of fabricating the substrate prior SEIRA measurements included mixing of AuNPs and MDMA samples followed by vigorous stirring. The stirring step is particularly crucial, as stirring allows molecules to be robustly adsorbed on AuNPs. Thus, remarkable SEIRA was observed for MDMA samples even at trace levels, showing the rigidity of our approach to preparing SEIRA substrates.Keywords: surface-enhanced infrared absorption (SEIRA), gold nanoparticles (AuNPs), amphetamines, methylene dioxy- methamphetamine (MDMA), enhancement factor
Procedia PDF Downloads 702324 Estimation of the Drought Index Based on the Climatic Projections of Precipitation of the Uruguay River Basin
Authors: José Leandro Melgar Néris, Claudinéia Brazil, Luciane Teresa Salvi, Isabel Cristina Damin
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The impact the climate change is not recent, the main variable in the hydrological cycle is the sequence and shortage of a drought, which has a significant impact on the socioeconomic, agricultural and environmental spheres. This study aims to characterize and quantify, based on precipitation climatic projections, the rainy and dry events in the region of the Uruguay River Basin, through the Standardized Precipitation Index (SPI). The database is the image that is part of the Intercomparison of Model Models, Phase 5 (CMIP5), which provides condition prediction models, organized according to the Representative Routes of Concentration (CPR). Compared to the normal set of climates in the Uruguay River Watershed through precipitation projections, seasonal precipitation increases for all proposed scenarios, with a low climate trend. From the data of this research, the idea is that this article can be used to support research and the responsible bodies can use it as a subsidy for mitigation measures in other hydrographic basins.Keywords: climate change, climatic model, dry events, precipitation projections
Procedia PDF Downloads 1442323 On the Evaluation of Different Turbulence Models through the Displacement of Oil-Water Flow in Porous Media
Authors: Sidique Gawusu, Xiaobing Zhang
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Turbulence models play a significant role in all computational fluid dynamics based modelling approaches. There is, however, no general turbulence model suitable for all flow scenarios. Therefore, a successful numerical modelling approach is only achievable if a more appropriate closure model is used. This paper evaluates different turbulence models in numerical modelling of oil-water flow within the Eulerian-Eulerian approach. A comparison among the obtained numerical results and published benchmark data showed reasonable agreement. The domain was meshed using structured mesh, and grid test was performed to ascertain grid independence. The evaluation of the models was made through analysis of velocity and pressure profiles across the domain. The models were tested for their suitability to accurately obtain a scalable and precise numerical experience. As a result, it is found that all the models except Standard-ω provide comparable results. The study also revealed new insights on flow in porous media, specifically oil reservoirs.Keywords: turbulence modelling, simulation, multi-phase flows, water-flooding, heavy oil
Procedia PDF Downloads 2792322 Engineering the Topological Insulator Structures for Terahertz Detectors
Authors: M. Marchewka
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The article is devoted to the possible optical transitions in double quantum wells system based on HgTe/HgCd(Mn)Te heterostructures. Such structures can find applications as detectors and sources of radiation in the terahertz range. The Double Quantum Wells (DQW) systems consist of two QWs separated by the transparent for electrons barrier. Such systems look promising from the point of view of the additional degrees of freedom. In the case of the topological insulator in about 6.4nm wide HgTe QW or strained 3D HgTe films at the interfaces, the topologically protected surface states appear at the interfaces/surfaces. Electrons in those edge states move along the interfaces/surfaces without backscattering due to time-reversal symmetry. Combination of the topological properties, which was already verified by the experimental way, together with the very well know properties of the DQWs, can be very interesting from the applications point of view, especially in the THz area. It is important that at the present stage, the technology makes it possible to create high-quality structures of this type, and intensive experimental and theoretical studies of their properties are already underway. The idea presented in this paper is based on the eight-band KP model, including the additional terms related to the structural inversion asymmetry, interfaces inversion asymmetry, the influence of the magnetically content, and the uniaxial strain describe the full pictures of the possible real structure. All of this term, together with the external electric field, can be sources of breaking symmetry in investigated materials. Using the 8 band KP model, we investigated the electronic shape structure with and without magnetic field from the application point of view as a THz detector in a small magnetic field (below 2T). We believe that such structures are the way to get the tunable topological insulators and the multilayer topological insulator. Using the one-dimensional electrons at the topologically protected interface states as fast and collision-free signal carriers as charge and signal carriers, the detection of the optical signal should be fast, which is very important in the high-resolution detection of signals in the THz range. The proposed engineering of the investigated structures is now one of the important steps on the way to get the proper structures with predicted properties.Keywords: topological insulator, THz spectroscopy, KP model, II-VI compounds
Procedia PDF Downloads 1222321 Predicting Success and Failure in Drug Development Using Text Analysis
Authors: Zhi Hao Chow, Cian Mulligan, Jack Walsh, Antonio Garzon Vico, Dimitar Krastev
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Drug development is resource-intensive, time-consuming, and increasingly expensive with each developmental stage. The success rates of drug development are also relatively low, and the resources committed are wasted with each failed candidate. As such, a reliable method of predicting the success of drug development is in demand. The hypothesis was that some examples of failed drug candidates are pushed through developmental pipelines based on false confidence and may possess common linguistic features identifiable through sentiment analysis. Here, the concept of using text analysis to discover such features in research publications and investor reports as predictors of success was explored. R studios were used to perform text mining and lexicon-based sentiment analysis to identify affective phrases and determine their frequency in each document, then using SPSS to determine the relationship between our defined variables and the accuracy of predicting outcomes. A total of 161 publications were collected and categorised into 4 groups: (i) Cancer treatment, (ii) Neurodegenerative disease treatment, (iii) Vaccines, and (iv) Others (containing all other drugs that do not fit into the 3 categories). Text analysis was then performed on each document using 2 separate datasets (BING and AFINN) in R within the category of drugs to determine the frequency of positive or negative phrases in each document. A relative positivity and negativity value were then calculated by dividing the frequency of phrases with the word count of each document. Regression analysis was then performed with SPSS statistical software on each dataset (values from using BING or AFINN dataset during text analysis) using a random selection of 61 documents to construct a model. The remaining documents were then used to determine the predictive power of the models. Model constructed from BING predicts the outcome of drug performance in clinical trials with an overall percentage of 65.3%. AFINN model had a lower accuracy at predicting outcomes compared to the BING model at 62.5% but was not effective at predicting the failure of drugs in clinical trials. Overall, the study did not show significant efficacy of the model at predicting outcomes of drugs in development. Many improvements may need to be made to later iterations of the model to sufficiently increase the accuracy.Keywords: data analysis, drug development, sentiment analysis, text-mining
Procedia PDF Downloads 1572320 Parameters of Validation Method of Determining Polycyclic Aromatic Hydrocarbons in Drinking Water by High Performance Liquid Chromatography
Authors: Jonida Canaj
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A simple method of extraction and determination of fifteen priority polycyclic aromatic hydrocarbons (PAHs) from drinking water using high performance liquid chromatography (HPLC) has been validated with limits of detection (LOD) and limits of quantification (LOQ), method recovery and reproducibility, and other factors. HPLC parameters, such as mobile phase composition and flow standardized for determination of PAHs using fluorescent detector (FLD). PAH was carried out by liquid-liquid extraction using dichloromethane. Linearity of calibration curves was good for all PAH (R², 0.9954-1.0000) in the concentration range 0.1-100 ppb. Analysis of standard spiked water samples resulted in good recoveries between 78.5-150%(0.1ppb) and 93.04-137.47% (10ppb). The estimated LOD and LOQ ranged between 0.0018-0.98 ppb. The method described has been used for determination of the fifteen PAHs contents in drinking water samples.Keywords: high performance liquid chromatography, HPLC, method validation, polycyclic aromatic hydrocarbons, PAHs, water
Procedia PDF Downloads 1042319 Impact of Iron Doping on Induction Heating during Spark Plasma Sintering
Authors: Hua Tan, David Salamon
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In this study, γ-Al2O3 powders doped with various amounts of iron were sintered via SPS process. Two heating modes – auto and manual mode were applied to observe the role of electrical induction on heating. Temperature, electric current, and pulse pattern were experimented with grade iron γ-Al2O3 powders. Phase transformation of γ to α -Al2O3 serves as a direct indicator of internal temperature, independently on measured outside temperature. That pulsing in SPS is also able to induce internal heating due to its strong electromagnetic field when dopants are conductive metals (e.g., iron) is proofed during SPS. Density and microstructure were investigated to explain the mechanism of induction heating. In addition, the role of electric pulsing and strong electromagnetic field on internal heating (induction heating) were compared and discussed. Internal heating by iron doping within electrically nonconductive samples is able to decrease sintering temperature and save energy, furthermore it is one explanation for unique features of this material fabrication technology.Keywords: spark plasma sintering, induction heating, alumina, microstructure
Procedia PDF Downloads 3312318 Origin of Hydrogen Bonding: Natural Bond Orbital Electron Donor-Acceptor Interactions
Authors: Mohamed Ayoub
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We perform computational investigation using density functional theory, B3LYP with aug-cc-pVTZ basis set followed by natural bond orbital analysis (NBO), which provides best single “natural Lewis structure” (NLS) representation of chosen wavefunction (Ψ) with natural resonance theory (NRT) to provide an analysis of molecular electron density in terms of resonance structures (RS) and weights (w). We selected for the study a wide range of gas phase dimers (B…HA), with hydrogen bond dissociation energies (ΔEB…H) that span more than two orders of magnitude. We demonstrate that charge transfer from a donor Lewis-type NBO (nB:) to an acceptor non-Lewis-type NBO (σHA*) is the primary cause for H-bonding not classical electrostatic (dipole-dipole or ionic). We provide a variety of structure, and spectroscopic descriptors to support the conclusion, such as IR frequency shift (ΔνHA), H-bond penetration distance (ΔRB..H), bond order (bB..H), charge-transfer (CTB→HA) and the corresponding donor-acceptor stabilization energy (ΔE(2)).Keywords: natural bond orbital, hydrogen bonding, electron donor, electron acceptor
Procedia PDF Downloads 438