Search results for: thermomechanical coupled calculations
1828 Data Analysis Tool for Predicting Water Scarcity in Industry
Authors: Tassadit Issaadi Hamitouche, Nicolas Gillard, Jean Petit, Valerie Lavaste, Celine Mayousse
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Water is a fundamental resource for the industry. It is taken from the environment either from municipal distribution networks or from various natural water sources such as the sea, ocean, rivers, aquifers, etc. Once used, water is discharged into the environment, reprocessed at the plant or treatment plants. These withdrawals and discharges have a direct impact on natural water resources. These impacts can apply to the quantity of water available, the quality of the water used, or to impacts that are more complex to measure and less direct, such as the health of the population downstream from the watercourse, for example. Based on the analysis of data (meteorological, river characteristics, physicochemical substances), we wish to predict water stress episodes and anticipate prefectoral decrees, which can impact the performance of plants and propose improvement solutions, help industrialists in their choice of location for a new plant, visualize possible interactions between companies to optimize exchanges and encourage the pooling of water treatment solutions, and set up circular economies around the issue of water. The development of a system for the collection, processing, and use of data related to water resources requires the functional constraints specific to the latter to be made explicit. Thus the system will have to be able to store a large amount of data from sensors (which is the main type of data in plants and their environment). In addition, manufacturers need to have 'near-real-time' processing of information in order to be able to make the best decisions (to be rapidly notified of an event that would have a significant impact on water resources). Finally, the visualization of data must be adapted to its temporal and geographical dimensions. In this study, we set up an infrastructure centered on the TICK application stack (for Telegraf, InfluxDB, Chronograf, and Kapacitor), which is a set of loosely coupled but tightly integrated open source projects designed to manage huge amounts of time-stamped information. The software architecture is coupled with the cross-industry standard process for data mining (CRISP-DM) data mining methodology. The robust architecture and the methodology used have demonstrated their effectiveness on the study case of learning the level of a river with a 7-day horizon. The management of water and the activities within the plants -which depend on this resource- should be considerably improved thanks, on the one hand, to the learning that allows the anticipation of periods of water stress, and on the other hand, to the information system that is able to warn decision-makers with alerts created from the formalization of prefectoral decrees.Keywords: data mining, industry, machine Learning, shortage, water resources
Procedia PDF Downloads 1221827 Exploring Distinct Materials for Hydrogen Storage: A Density Functional Theory Approach
Authors: Abdalla Ahmad Obeidat
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Developing efficient hydrogen storage materials is critical to advancing clean energy technologies, particularly for applications in fuel cells and renewable energy systems. This study explores materials for hydrogen storage through Density Functional Theory (DFT) calculations, addressing one of the most significant challenges in sustainable energy: the safe and efficient storage and release of hydrogen. Our research provides an in-depth analysis of various candidate compounds' structural and electronic properties, aiming to identify materials with enhanced hydrogen storage capacities. By investigating adsorption mechanisms and optimizing key material properties, we aim to contribute to developing high-performance hydrogen storage solutions. The findings from this work have the potential to impact the field of hydrogen fuel technology significantly, offering insights and advancements that support the transition to sustainable energy systems.Keywords: hydrogen storage, density functional theory, electronic, thermal stability
Procedia PDF Downloads 141826 PET/CT Patient Dosage Assay
Authors: Gulten Yilmaz, A. Beril Tugrul, Mustafa Demir, Dogan Yasar, Bayram Demir, Bulent Buyuk
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A Positron Emission Tomography (PET) is a radioisotope imaging technique that illustrates the organs and the metabolisms of the human body. This technique is based on the simultaneous detection of 511 keV annihilation photons, annihilated as a result of electrons annihilating positrons that radiate from positron-emitting radioisotopes that enter biological active molecules in the body. This study was conducted on ten patients in an effort to conduct patient-related experimental studies. Dosage monitoring for the bladder, which was the organ that received the highest dose during PET applications, was conducted for 24 hours. Assessment based on measuring urination activities after injecting patients was also a part of this study. The MIRD method was used to conduct dosage calculations for results obtained from experimental studies. Results obtained experimentally and theoretically were assessed comparatively.Keywords: PET/CT, TLD, MIRD, dose measurement, patient doses
Procedia PDF Downloads 5211825 Polydopamine Nanoparticle as a Stable and Capacious Nano-Reservoir of Rifampicin
Authors: Tasnuva Tamanna, Aimin Yu
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Application of nanoscience in biomedical field has come across as a new era. This study involves the synthesis of nano drug carrier with antibiotic loading. Based on the founding that polydopamine (PDA) nanoparticles could be formed via self-polymerization of dopamine at alkaline pH, one-step synthesis of rifampicin coupled polydopamine (PDA-R) nanoparticles was achieved by adding rifampicin into the dopamine solution. The successful yield of PDA nanoparticles with or without the presence of rifampicin during the polymerization process was characterized by scanning electron microscopy, Fourier transform infrared spectroscopy, and Raman spectroscopy. Drug loading was monitored by UV-vis spectroscopy and the loading efficiency of rifampicin was calculated to be 76%. Such highly capacious nano-reservoir was found very stable with little drug leakage at pH 3.Keywords: drug loading, nanoparticles, polydopamine, rifampicin
Procedia PDF Downloads 4801824 Electrodeposition of Nickel-Zinc Alloy on Stainless Steel in a Magnetic Field in a Chloride Environment
Authors: Naima Benachour, Sabiha Chouchane, J. Paul Chopart
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The objective of this work is to determine the appropriate conditions for a Ni-Zn deposit with good nickel content. The electrodeposition of zinc-nickel on a stainless steel is carried out in a chlorinated bath NiCl2.6H2O, ZnCl2, and H3BO3), whose composition is 1.1 M; 1.8 M; 0.1 M respectively. Studies show the effect of the concentration of NH4Cl, which reveals a significant effect on the reduction and ion transport in the electrolyte. In order to highlight the influence of magnetic field on the chemical composition and morphology of the deposit, chronopotentiometry tests were conducted, the curves obtained inform us that the application of a magnetic field promotes stability of the deposit. Characterization developed deposits was performed by scanning electron microscopy coupled with EDX and specified by the X-ray diffraction.Keywords: Zn-Ni alloys, electroplating, magnetic field, chronopotentiometry
Procedia PDF Downloads 4411823 Modeling and Design of a Solar Thermal Open Volumetric Air Receiver
Authors: Piyush Sharma, Laltu Chandra, P. S. Ghoshdastidar, Rajiv Shekhar
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Metals processing operations such as melting and heat treatment of metals are energy-intensive, requiring temperatures greater than 500oC. The desired temperature in these industrial furnaces is attained by circulating electrically-heated air. In most of these furnaces, electricity produced from captive coal-based thermal power plants is used. Solar thermal energy could be a viable heat source in these furnaces. A retrofitted solar convective furnace (SCF) concept, which uses solar thermal generated hot air, has been proposed. Critical to the success of a SCF is the design of an open volumetric air receiver (OVAR), which can heat air in excess of 800oC. The OVAR is placed on top of a tower and receives concentrated solar radiation from a heliostat field. Absorbers, mixer assembly, and the return air flow chamber (RAFC) are the major components of an OVAR. The absorber is a porous structure that transfers heat from concentrated solar radiation to ambient air, referred to as primary air. The mixer ensures uniform air temperature at the receiver exit. Flow of the relatively cooler return air in the RAFC ensures that the absorbers do not fail by overheating. In an earlier publication, the detailed design basis, fabrication, and characterization of a 2 kWth open volumetric air receiver (OVAR) based laboratory solar air tower simulator was presented. Development of an experimentally-validated, CFD based mathematical model which can ultimately be used for the design and scale-up of an OVAR has been the major objective of this investigation. In contrast to the published literature, where flow and heat transfer have been modeled primarily in a single absorber module, the present study has modeled the entire receiver assembly, including the RAFC. Flow and heat transfer calculations have been carried out in ANSYS using the LTNE model. The complex return air flow pattern in the RAFC requires complicated meshes and is computational and time intensive. Hence a simple, realistic 1-D mathematical model, which circumvents the need for carrying out detailed flow and heat transfer calculations, has also been proposed. Several important results have emerged from this investigation. Circumferential electrical heating of absorbers can mimic frontal heating by concentrated solar radiation reasonably well in testing and characterizing the performance of an OVAR. Circumferential heating, therefore, obviates the need for expensive high solar concentration simulators. Predictions suggest that the ratio of power on aperture (POA) and mass flow rate of air (MFR) is a normalizing parameter for characterizing the thermal performance of an OVAR. Increasing POA/MFR increases the maximum temperature of air, but decreases the thermal efficiency of an OVAR. Predictions of the 1-D mathematical are within 5% of ANSYS predictions and computation time is reduced from ~ 5 hours to a few seconds.Keywords: absorbers, mixer assembly, open volumetric air receiver, return air flow chamber, solar thermal energy
Procedia PDF Downloads 2011822 Calculation of Inflation from Salaries Instead of Consumer Products: A Logical Exercise
Authors: E. Dahlen
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Inflation can be calculated from either the prices of consumer products or from salaries. This paper presents a logical exercise that shows it is easier to calculate inflation from salaries than from consumer products. While the prices of consumer products may change due to technological advancement, such as automation, which must be corrected for, salaries do not. If technological advancements are not accounted for within calculations based on consumer product prices, inflation can be confused with real wage changes, since both inflation and real wage changes affect the prices of consumer products. The method employed in this paper is a logical exercise. Logical arguments are presented that suggest the existence of many different feasible ways by which inflation can be determined. Then a short mathematical exercise will be presented which shows that one of these methods –using salaries – contains the fewest number of unknown parameters, and hence, is the preferred method, since the risk of mistakes is lower. From the results, it can be concluded that salaries, rather than consumer products, should be used to calculate inflation.Keywords: inflation, logic, math, real wages
Procedia PDF Downloads 3311821 Land Suitability Analysis for Rice Production in a Typical Watershed of Southwestern Nigeria: A Sustainability Pathway
Authors: Oluwagbenga O. Isaac Orimoogunje, Omolola Helen Oshosanya
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The study examined land management in a typical watershed in southwestern Nigeria with a view to ascertaining its impact on land suitability analysis for rice cultivation and production. The study applied the analytical hierarchy process (AHP), weighted overlay analysis (WOA), multi-criteria decision-making techniques, and suitability map calculations within a Geographic Information System environment. Five main criteria were used, and these include climate, topography, soil fertility, macronutrients, and micronutrients. A consistency ratio (CR) of 0.067 was obtained for rice cultivation. The results showed that 95% of the land area is suitable for rice cultivation, with pH units ranging between 4.6 and 6.0, organic matter of 1.4–2.5 g kg-1 and base saturation of more than 80%. The study concluded that the Ofiki watershed is a potential site for large-scale rice cultivation in a sustainable capacity.Keywords: land management, land characteristics, land suitability, rice production, watershed
Procedia PDF Downloads 771820 Influence of Rainfall Intensity on Infiltration and Deformation of Unsaturated Soil Slopes
Authors: Bouziane Mohamed Tewfik
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In order to improve the understanding of the influence of rainfall intensity on infiltration and deformation behaviour of unsaturated soil slopes, numerical 2D analyses are carried out by a three phase elasto-viscoplastic seepage-deformation coupled method. From the numerical results, it is shown that regardless of the saturated permeability of the soil slope, the increase in the pore water pressure (reduction in suction) during rainfall infiltration is localized close to the slope surface. In addition, the generation of the pore water pressure and the lateral displacement are mainly controlled by the ratio of the rainfall intensity to the saturated permeability of the soil.Keywords: unsaturated soil, slope stability, rainfall infiltration, numerical analysis
Procedia PDF Downloads 4681819 Optimization of a Combined Ejector-Vapor Compression Refrigeration Systems with R134a
Authors: Ilhem Ouelhazi, Mouna Elakhdar, Lakdar Kairouani
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A computer simulation model for a combined ejector-vapor compression cycle that uses working fluid R134a. A refrigeration system was developed which combines a basic vapor compression refrigeration cycle with an ejector cooling cycle. A one-dimensional mathematical model was developed using the equations governing the flow and thermodynamics based on the constant area ejector flow model. The effects of the operating parameters on the cooling capacity, the performance coefficient, and the entrainment ratio are studied. The current model is based on the NIST-REFPROP database for refrigerants properties calculations. The simulated performance is compared with the available experimental data from the literature for validation.Keywords: combined refrigeration cycle, constant area ejector, R134a, ejector-cooling cycle, performance, mathematical simulation, vapor compression cycle
Procedia PDF Downloads 2261818 Analysis of the Main Concepts and Discussions Involving Sustainable Tourism
Authors: Veruska C. Dutra, Mary L. G. S. Senna
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The development of tourism is on the use of landscapes, natural or constructed, which involves a number of factors that contribute to the deterioration of nature. Tourist activity coupled with sustainable development has led to the emergence of many questions about these terms, since they are not well defined in this sense through literature searches. The present study was to analyze the main concepts and discussions involving sustainable tourism, providing reflections that can cause answers about one of the main questions in today's activity sector on whether its sustainability is a myth or reality. The methodology of this study is discussions, theoretical studies and bibliographic research. The results showed that the scholars who address the issue, often leave uncertainty about some discussions that demonstrate that there are still many studies to be conducted in order to prove that the claims so as to form the basis of what will be Tourism sustainable.Keywords: tourism, sustainability, development, discussions
Procedia PDF Downloads 1791817 Torrefaction of Biomass Pellets: Modeling of the Process in a Fixed Bed Reactor
Authors: Ekaterina Artiukhina, Panagiotis Grammelis
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Torrefaction of biomass pellets is considered as a useful pretreatment technology in order to convert them into a high quality solid biofuel that is more suitable for pyrolysis, gasification, combustion and co-firing applications. In the course of torrefaction the temperature varies across the pellet, and therefore chemical reactions proceed unevenly within the pellet. However, the uniformity of the thermal distribution along the pellet is generally assumed. The torrefaction process of a single cylindrical pellet is modeled here, accounting for heat transfer coupled with chemical kinetics. The drying sub-model was also introduced. The non-stationary process of wood pellet decomposition is described by the system of non-linear partial differential equations over the temperature and mass. The model captures well the main features of the experimental data.Keywords: torrefaction, biomass pellets, model, heat, mass transfer
Procedia PDF Downloads 4811816 Introduction of the Fluid-Structure Coupling into the Force Analysis Technique
Authors: Océane Grosset, Charles Pézerat, Jean-Hugh Thomas, Frédéric Ablitzer
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This paper presents a method to take into account the fluid-structure coupling into an inverse method, the Force Analysis Technique (FAT). The FAT method, also called RIFF method (Filtered Windowed Inverse Resolution), allows to identify the force distribution from local vibration field. In order to only identify the external force applied on a structure, it is necessary to quantify the fluid-structure coupling, especially in naval application, where the fluid is heavy. This method can be decomposed in two parts, the first one consists in identifying the fluid-structure coupling and the second one to introduced it in the FAT method to reconstruct the external force. Results of simulations on a plate coupled with a cavity filled with water are presented.Keywords: aeroacoustics, fluid-structure coupling, inverse methods, naval, turbulent flow
Procedia PDF Downloads 5201815 The Use of a Geographical Information System in the Field of Irrigation (Moyen-Chéliff)
Authors: Benhenni Abdellaziz
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Irrigation is a limiting factor for agricultural production and socioeconomic development of many countries in the arid and semi-arid world. However, the sustainability of irrigation systems requires rational management of the water resource, which is becoming increasingly rare in these regions. The objective of this work is to apply a geographic information system (GIS) coupled with a model for calculating crop water requirements (CROPWATER) for the management of irrigation water in irrigated areas and offer managers an effective tool to better manage water resources in these areas. The application area of GIS is the irrigated perimeter of Western Middle Cheliff, which is located in a semi-arid region (Middle Cheliff). The scope in question is considerable agrarian dynamics and an increased need for irrigation of most crops.Keywords: GIS, CROPWAT, irrigation, water management, middle cheliff
Procedia PDF Downloads 711814 Mechanistic Analysis of an L-2-Haloacid Dehalogenase (DehL) from Rhizobium Sp. RC1: Computational Approach
Authors: Aliyu Adamu, Fahrul Huyop, Roswanira Abdul Wahab, Mohd Shahir Shamsir
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Halogenated organic compounds occur in huge amount in biosphere. This is attributable to the diverse use of halogen-based compounds in the synthesis of various industrially important products. Halogenated compound is toxic and may persist in the environment, thereby causing serious health and environmental pollution problems. L-2-haloacid dehalogenases (EC 3.8.1.2) catalyse the specific cleavage of carbon-halogen bond in L-isomers of halogenated compounds, which consequently reverse the effects of environmental halogen-associated pollution. To enhance the efficiency and utility of these enzymes, this study investigates the catalytic amino acid residues and the molecular functional mechanism of DehL, by classical molecular dynamic simulations, MM-PBSA and ab initio fragments molecular orbital (FMO) calculations. The results of the study will serve as the basis for the molecular engineering of the enzyme.Keywords: DehL, Functional mechanism, Catalytic residues, L-2-haloacid dehalogenase
Procedia PDF Downloads 3651813 The Use of a Geographical Information System in the Field of Irrigation (Moyen-Chéliff)
Authors: Benhenni Abdellaziz
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Irrigation is a limiting factor for agricultural production and socio-economic development of many countries in arid and semiarid in the world. However, the sustainability of irrigation systems requires a rational management of the water resource that is becoming increasingly rare in these regions. The objective of this work is to apply a geographic information system (GIS) coupled to a model for calculating crop water requirements (CROPWATER) for the management of irrigation water in irrigated area and offer managers with an effective tool to better manage water resources in these areas. The application area of GIS is the irrigated perimeter of Western Middle Cheliff which is located in a semi-arid region (Middle Cheliff). The scope in question is a considerable agrarian dynamics and an increased need for irrigation of most crops.Keywords: geographical information, irrigation, economical, use rational
Procedia PDF Downloads 2431812 Study of the Stability of the Slope Open-Pit Mines: Case of the Mine of Phosphates – Tebessa, Algeria
Authors: Mohamed Fredj, Abdallah Hafsaoui, Radouane Nakache
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The study of the stability of the mining works in rock masses fractured is the major concern of the operating engineer. For geotechnical works in mines and quarries, it there is not today's general methodology for analysis and the quantification of the risks relating to the dangers inherent in these concrete types (falling boulders, landslides, etc.). The reasons for this are uncertainty, which weighs on available data or lack of knowledge of the values of the parameters required for this analysis type. Stability calculations must be based on reliable knowledge of the distribution of discontinuities that dissect the Rocky massif and the resistance to shear of the intact rock and discontinuities. This study is aimed to study the stability of slope of mine (Kef Sennoun - Tebessa, Algeria). The problem is analyzed using a numerical model based on the finite elements (software Plaxis 3D).Keywords: stability, discontinuities, finite elements, rock mass, open-pit mine
Procedia PDF Downloads 3211811 Effect of Sand Particle Distribution in Oil and Gas Pipeline Erosion
Authors: Christopher Deekia Nwimae, Nigel Simms, Liyun Lao
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Erosion in pipe bends caused by particles is a major obstacle in the oil and gas fields and might cause the breakdown of production equipment. This work studied the effects imposed by flow velocity and impact of solid particles diameter in an elbow; erosion rate was verified with experimental data using the computational fluid dynamics (CFD) approach. Two-way coupled Euler-Lagrange and discrete phase model was employed to calculate the air/solid particle flow in an elbow. One erosion model and three-particle rebound models were used to predict the erosion rate on the 90° elbows. The generic erosion model was used in the CFD-based erosion model, and after comparing it with experimental data, results showed agreement with the CFD-based predictions as observed.Keywords: erosion, prediction, elbow, computational fluid dynamics
Procedia PDF Downloads 1581810 Singularity Theory in Yakam Matrix by Multiparameter Bifurcation Interfacial in Coupled Problem in Artificial Intelligence
Authors: Leonard Kabeya Mukeba Yakasham
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The theoretical machinery from singularity theory introduced by Glolubitsky, Stewart, and Schaeffer, to study equivariant bifurcation problem is completed and expanded wile generalized to the multiparameter context. In this setting the finite deterinancy theorem or normal forms, the stability of equivariant bifurcation problem, and the structural stability of universal unfolding are discussed. With Yakam Matrix the solutions are limited for some partial differential equations stochastic nonlinear of the open questions in singularity artificial intelligence for future.Keywords: equivariant bifurcation, symmetry singularity, equivariant jets and transversality, normal forms, universal unfolding instability, structural stability
Procedia PDF Downloads 51809 Physical Properties of Uranium Dinitride UN2 by Using Density Functional Theory (DFT and DFT+U)
Authors: T. Zergoug, S. E. H. Abaidia, A. Nedjar, M. Y. Mokeddem
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Physical properties of uranium di-nitride (UN2) were investigated in detail using first principles calculations based on density functional theory. To treat the strong correlation effects caused by 5f Uranium valence electrons, on-site Coulomb interaction correction via the Hubbard-like term, U (DFT+U) was employed. The UN2 structural, mechanical and thermodynamic properties were calculated within DFT and Various U of DFT+U approach. The Perdew–Burke–Ernzerhof (PBE.5.2) version of the generalized gradient approximation (GGA) is used to describe the exchange-correlation with the projector-augmented wave (PAW) pseudo potentials. A comparative study shows that results are improved by using the Hubbard formalism for a certain U value correction like the structural parameter. For some physical properties the variation versus Hubbard U is strong like Young modulus but for others it is weakly noticeable such as the density of state (DOS) or bulk modulus. We noticed also that up from U=7.5 eV, elastic results become not conform to the cubic cell elastic criteria since the C44 values turn out to be negative.Keywords: uranium diNitride, UN2, DFT+U, elastic properties
Procedia PDF Downloads 4521808 Theoretical Perspective on the Dearth of Investigative Journalism in Nigeria
Authors: John Ayodele Oyewole
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Investigative journalism in Nigeria is increasingly declining as a result of some challenges associated with its practice, where corruption, incessant insecurity, embezzlement, religion, tribalism, and nepotism have indeed become a routine to the detriment of the country in every aspect of life. Investigative journalism is hardly being practised in Nigeria today because journalists fear for their lives. With in-depth interviews, this research uses the theory of media responsibility to examine the nature of investigative journalism in Nigeria, coupled with the exploration of secondary data - looking into how the Nigerian media disseminate news that is supposed to be continuous but is never brought to a conclusive end - where the hope of the audience with the current momentum of such news, as well as the enthusiasm of the audience to follow such stories is dashed, for lack of follow up of such stories. Therefore the paper suggests the need to resuscitate investigative journalism in Nigeria and the need to promulgate special laws to protect journalists.Keywords: dearth, investigative journalism, Nigeria, journalism
Procedia PDF Downloads 1611807 Mathematical Modeling of Cell Volume Alterations under Different Osmotic Conditions
Authors: Juliana A. Knocikova, Yann Bouret, Médéric Argentina, Laurent Counillon
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Cell volume, together with membrane potential and intracellular hydrogen ion concentration, is an essential biophysical parameter for normal cellular activity. Cell volumes can be altered by osmotically active compounds and extracellular tonicity. In this study, a simple mathematical model of osmotically induced cell swelling and shrinking is presented. Emphasis is given to water diffusion across the membrane. The mathematical description of the cellular behavior consists in a system of coupled ordinary differential equations. We compare experimental data of cell volume alterations driven by differences in osmotic pressure with mathematical simulations under hypotonic and hypertonic conditions. Implications for a future model are also discussed.Keywords: eukaryotic cell, mathematical modeling, osmosis, volume alterations
Procedia PDF Downloads 4631806 Investigating Water-Oxidation Using a Ru(III) Carboxamide Water Coordinated Complex
Authors: Yosra M. Badiei, Evelyn Ortiz, Marisa Portenti, David Szalda
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Water-oxidation half-reaction is a critical reaction that can be driven by a sustainable energy source (e.g., solar or wind) and be coupled with a chemical fuel making reaction which stores the released electrons and protons from water (e.g., H₂ or methanol). The use of molecular water-oxidation catalysts (WOC) allow the rationale design of redox active metal centers and provides a better understanding of their structure-activity-relationship. Herein, the structure of a Ru(III) complex bearing a doubly deprotonated N,N'-bis(aryl)pyridine-2,6-dicarboxamide ligand which contains a water molecule in its primary coordination sphere was elucidated by single-crystal X-ray diffraction. Further spectroscopic experimental data and pH-dependent electrochemical studies reveal its water-oxidation reactivity. Emphasis on mechanistic details for O₂ formation of this complex will be addressed.Keywords: water-oxidation, catalysis, ruthenium, artificial photosynthesis
Procedia PDF Downloads 2011805 Docking Studie of Biologically Active Molecules: Exploring Medical Applications
Authors: Sihame Amakrane, Zineb Ouahdi, Mohammed Salah, Said Belaaouad
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\This research explores the efficacy of novel pyrimidine derivatives on bacterial strains such as Escherichia coli, Staphylococcus aureus, and Myccobacterium tuberculosis, utilizing bending energy calculations. Of the 25 compounds examined, 13 displayed potent activity against all the bacterial strains under study, exhibiting bending energy measurements between -7.4 and -10.7 kcal/mol. The -7.4 kcal/mol value corresponds to the bending energy of the SA12 and SA13 compounds with the 2xct protein (Staphylococcus aureus), whereas the -10.7 kcal/molis linked with the bending energy of SA6 and SA11 compounds with the 6GAV protein (Myccobacterium tuberculosis). Further research will involve a QSAR (Quantitative Structure-Activity Relationship) study aimed at constructing a reliable model to combat the aforementioned bacterial strains and a molecular dynamics study to evaluate the stability of ligand-protein complexes.Keywords: docking, QSAR, bending energy, e. coli
Procedia PDF Downloads 871804 Theoretical Investigation of Gas Adsorption on Metal- Graphene Surface
Authors: Fatemeh Safdari, Amirnaser Shamkhali, Gholamabbas Parsafar
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Carbon nanostructures are of great importance in academic research and industry, which can be mentioned to chemical sensors, catalytic processes, pharmaceutical and environmental issues. Common point in all of these applications is the occurrence of adsorption of molecules on these structures. Important carbon nanostructures in this case are mainly nanotubes and graphene. To modify pure graphene, recently, many experimental and theoretical studies have carried out to investigate of metal adsorption on graphene. In this work, the adsorption of CO molecules on pure graphene and on metal adatom on graphene surface has been simulated based on density functional theory (DFT). All calculations were performed by PBE functional and Troullier-Martins pseudopotentials. Density of states (DOS) for graphene-CO, graphen and CO around the Fermi energy has been moved and very small mixing occured which implies the physisorption of CO on the bare graphen surface. While, the results have showed that CO adsorption on transition-metal adatom on graphene surface is chemisorption.Keywords: adsorption, density functional theory, graphene, metal adatom
Procedia PDF Downloads 3481803 Design of Photonic Crystal with Defect Layer to Eliminate Interface Corrugations for Obtaining Unidirectional and Bidirectional Beam Splitting under Normal Incidence
Authors: Evrim Colak, Andriy E. Serebryannikov, Pavel V. Usik, Ekmel Ozbay
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Working with a dielectric photonic crystal (PC) structure which does not include surface corrugations, unidirectional transmission and dual-beam splitting are observed under normal incidence as a result of the strong diffractions caused by the embedded defect layer. The defect layer has twice the period of the regular PC segments which sandwich the defect layer. Although the PC has even number of rows, the structural symmetry is broken due to the asymmetric placement of the defect layer with respect to the symmetry axis of the regular PC. The simulations verify that efficient splitting and occurrence of strong diffractions are related to the dispersion properties of the Floquet-Bloch modes of the photonic crystal. Unidirectional and bi-directional splitting, which are associated with asymmetric transmission, arise due to the dominant contribution of the first positive and first negative diffraction orders. The effect of the depth of the defect layer is examined by placing single defect layer in varying rows, preserving the asymmetry of PC. Even for deeply buried defect layer, asymmetric transmission is still valid even if the zeroth order is not coupled. This transmission is due to evanescent waves which reach to the deeply embedded defect layer and couple to higher order modes. In an additional selected performance, whichever surface is illuminated, i.e., in both upper and lower surface illumination cases, incident beam is split into two beams of equal intensity at the output surface where the intensity of the out-going beams are equal for both illumination cases. That is, although the structure is asymmetric, symmetric bidirectional transmission with equal transmission values is demonstrated and the structure mimics the behavior of symmetric structures. Finally, simulation studies including the examination of a coupled-cavity defect for two different permittivity values (close to the permittivity values of GaAs or Si and alumina) reveal unidirectional splitting for a wider band of operation in comparison to the bandwidth obtained in the case of a single embedded defect layer. Since the dielectric materials that are utilized are low-loss and weakly dispersive in a wide frequency range including microwave and optical frequencies, the studied structures should be scalable to the mentioned ranges.Keywords: asymmetric transmission, beam deflection, blazing, bi-directional splitting, defect layer, dual beam splitting, Floquet-Bloch modes, isofrequency contours, line defect, oblique incidence, photonic crystal, unidirectionality
Procedia PDF Downloads 1861802 Surface Roughness Analysis, Modelling and Prediction in Fused Deposition Modelling Additive Manufacturing Technology
Authors: Yusuf S. Dambatta, Ahmed A. D. Sarhan
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Fused deposition modelling (FDM) is one of the most prominent rapid prototyping (RP) technologies which is being used to efficiently fabricate CAD 3D geometric models. However, the process is coupled with many drawbacks, of which the surface quality of the manufactured RP parts is among. Hence, studies relating to improving the surface roughness have been a key issue in the field of RP research. In this work, a technique of modelling the surface roughness in FDM is presented. Using experimentally measured surface roughness response of the FDM parts, an ANFIS prediction model was developed to obtain the surface roughness in the FDM parts using the main critical process parameters that affects the surface quality. The ANFIS model was validated and compared with experimental test results.Keywords: surface roughness, fused deposition modelling (FDM), adaptive neuro fuzzy inference system (ANFIS), orientation
Procedia PDF Downloads 4621801 Novel Technique for calculating Surface Potential Gradient of Overhead Line Conductors
Authors: Sudip Sudhir Godbole
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In transmission line surface potential gradient is a critical design parameter for planning overhead line, as it determines the level of corona loss (CL), radio interference (RI) and audible noise (AN).With increase of transmission line voltage level bulk power transfer is possible, using bundle conductor configuration used, it is more complex to find accurate surface stress in bundle configuration. The majority of existing models for surface gradient calculations are based on analytical methods which restrict their application in simulating complex surface geometry. This paper proposes a novel technique which utilizes both analytical and numerical procedure to predict the surface gradient. One of 400 kV transmission line configurations has been selected as an example to compare the results for different methods. The different strand shapes are a key variable in determining.Keywords: surface gradient, Maxwell potential coefficient method, market and Mengele’s method, successive images method, charge simulation method, finite element method
Procedia PDF Downloads 5381800 Vertical Distribution of Heavy Metals and Enrichment in Core Marine Sediments of East Malaysia by INAA and ICP-MS
Authors: Ahmadreza Ashraf, Elias Saion, Elham Gharib Shahi, Chee Kong Yap, Mohd Suhaimi Hamzah
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Fifty-five core marine sediments from three locations at South China Sea and one location each at Sulu Sea and Sulawesi Sea of coastal East Malaysia was analyzed for heavy metals using Instrumental Neutron Activation Analysis and Inductively Coupled Plasma Mass Spectroscopy. The enrichment factor of As, Cd, Cr, Cu, Ni, Pb, and Zn varied from 0.42 to 4.26, 0.50 to 2.34, 0.31 to 0.82, 0.20 to 0.61, 0.91 to 1.92, 0.23 to 1.52, and 0.90 to 1.28 respectively, with the modified degree of contamination values below 0.6. Comparative data show that coastal East Malaysia is of low levels of contamination.Keywords: coastal East Malaysia, core marine sediments, enrichment factor, heavy metals, INAA and ICP method, modified degree of contamination
Procedia PDF Downloads 3351799 Concentrated Winding Permanent Magnet Axial Flux Motor with Soft Magnetic Composite Core
Authors: N. Aliyu, G. Atkinson, N. Stannard
Abstract:
Compacted insulated iron powder is a key material in high volume electric motors manufacturing. It offers high production rates, dimensionally stable components, and low scrap volumes. It is the aim of this paper to develop a three-phase compact single sided concentrated winding axial flux PM motor with soft magnetic composite (SMC) core for reducing core losses and cost. To succeed the motor would need to be designed in such a way as to exploit the isotropic magnetic properties of the material and open slot constructions with surface mounted PM for higher speed up to 6000 rpm, without excessive rotor losses. Higher fill factor up to 70% was achieved by compacting the coils, which offered a significant improvement in performance. A finite-element analysis was performed for accurate parameters calculation and the simulation results are thoroughly presented and agree with the theoretical calculations very well.Keywords: SMC core, axial gap motor, high efficiency, torque
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