Search results for: density function theory
11857 Atomistic Study of Structural and Phases Transition of TmAs Semiconductor, Using the FPLMTO Method
Authors: Rekab Djabri Hamza, Daoud Salah
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We report first-principles calculations of structural and magnetic properties of TmAs compound in zinc blende(B3) and CsCl(B2), structures employing the density functional theory (DFT) within the local density approximation (LDA). We use the full potential linear muffin-tin orbitals (FP-LMTO) as implemented in the LMTART-MINDLAB code (Calculation). Results are given for lattice parameters (a), bulk modulus (B), and its first derivatives(B’) in the different structures NaCl (B1) and CsCl (B2). The most important result in this work is the prediction of the possibility of transition; from cubic rocksalt (NaCl)→ CsCl (B2) (32.96GPa) for TmAs. These results use the LDA approximation.Keywords: LDA, phase transition, properties, DFT
Procedia PDF Downloads 10911856 Theoretical Density Study of Winding Yarns on Spool
Authors: Bachir Chemani, Rachid Halfaoui
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The aim of work is to define the distribution density of winding yarn on cylindrical and conical bobbins. It is known that parallel winding gives greater density and more regular distribution, but the unwinding of yarn is much more difficult for following process. The conical spool has an enormous advantage during unwinding and may contain a large amount of yarns, but the density distribution is not regular because of difference in diameters. The variation of specific density over the reel height is explained generally by the sudden change of winding speed due to direction movement variation of yarn. We determined the conditions of uniform winding and developed a calculate model to the change of the specific density of winding wire over entire spool height.Keywords: textile, cylindrical bobbins, conical bobbins, parallel winding, cross winding
Procedia PDF Downloads 37111855 Solution of Insurance Pricing Model Giving Optimum Premium Level for Both Insured and Insurer by Game Theory
Authors: Betul Zehra Karagul
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A game consists of strategies that each actor has in his/her own choice strategies, and a game regulates the certain rules in the strategies that the actors choose, express how they evaluate their knowledge and the utility of output results. Game theory examines the human behaviors (preferences) of strategic situations in which each actor of a game regards the action that others will make in spite of his own moves. There is a balance between each player playing a game with the final number of players and the player with a certain probability of choosing the players, and this is called Nash equilibrium. The insurance is a two-person game where the insurer and insured are the actors. Both sides have the right to act in favor of utility functions. The insured has to pay a premium to buy the insurance cover. The insured will want to pay a low premium while the insurer is willing to get a high premium. In this study, the state of equilibrium for insurance pricing was examined in terms of the insurer and insured with game theory.Keywords: game theory, insurance pricing, Nash equilibrium, utility function
Procedia PDF Downloads 35111854 Prediction of the Regioselectivity of 1,3-Dipolar Cycloaddition Reactions of Nitrile Oxides with 2(5H)-Furanones Using Recent Theoretical Reactivity Indices
Authors: Imad Eddine Charif, Wafaa Benchouk, Sidi Mohamed Mekelleche
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The regioselectivity of a series of 16 1,3-dipolar cycloaddition reactions of nitrile oxides with 2(5H)-furanones has been analysed by means of global and local electrophilic and nucleophilic reactivity indices using density functional theory at the B3LYP level together with the 6-31G(d) basis set. The local electrophilicity and nucleophilicity indices, based on Fukui and Parr functions, have been calculated for the terminal sites, namely the C1 and O3 atoms of the 1,3-dipole and the C4 and C5 atoms of the dipolarophile. These local indices were calculated using both Mulliken and natural charges and spin densities. The results obtained show that the C5 atom of the 2(5H)-furanones is the most electrophilic site whereas the O3 atom of the nitrile oxides is the most nucleophilic centre. It turns out that the experimental regioselectivity is correctly reproduced, indicating that both Fukui- and Parr-based indices are efficient tools for the prediction of the regiochemistry of the studied reactions and could be used for the prediction of newly designed reactions of the same kind.Keywords: 1, 3-dipolar cycloaddition, density functional theory, nitrile oxides, regioselectivity, reactivity indices
Procedia PDF Downloads 16011853 Determination of Thermal Conductivity of Plaster Tow Material and Kapok Plaster by Numerical Method: Influence of the Heat Exchange Coefficient in Transitional Regime
Authors: Traore Papa Touty
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This article presents a numerical method for determining the thermal conductivity of local materials, kapok plaster and tow plaster. It consists of heating the front face of a wall made from these two materials and at the same time insulating its rear face. We simultaneously study the curves of the evolution of the heat flux density as a function of time on the rear face and the evolution of the temperature gradient as a function of time between the heated face and the insulated face. Thermal conductivity is obtained when reaching a steady state when the evolution of the heat flux density and the temperature gradient no longer depend on time. The results showed that the theoretical value of thermal conductivity is obtained when the material has reached its equilibrium state. And the values obtained for different values of the convective exchange coefficients are appreciably equal to the experimental value.Keywords: thermal conductivity, numerical method, heat exchange coefficient, transitional regime
Procedia PDF Downloads 21011852 Spin Resolved Electronic Behavior of Zno Nanoribbons
Authors: Serkan Caliskan
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The aim of this study is to understand the spin-resolved properties of ZnO armchair and zigzag nanoribbons. The spin polarization can be induced by either geometry of the nanoribbons or ferromagnetic electrodes. Hence, spin-dependent behavior is revealed in these nanostructures in the absence of external magnetic field. Both electronic structure and magnetic properties of the nanoribbons are analyzed, employing first-principles calculations through Density Functional Theory. The relevant properties using the spin-dependent band structure, conductance, transmission, density of states and magnetic moment are elucidated. These results can be utilized to describe the nanoscale structures and stimulate the experimental works.Keywords: first principles, spin polarized transport, ZnO device, ZnO nanoribbons
Procedia PDF Downloads 18411851 Production of Low-Density Nanocellular Foam Based on PMMA/PEBAX Blends
Authors: Nigus Maregu Demewoz, Shu-Kai Yeh
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Low-density nanocellular foam is a fascinating new-generation advanced material due to its mechanical strength and thermal insulation properties. In nanocellular foam, reducing the density increases the insulation ability. However, producing a nanocellular foam of densities less than 0.3 with a cell size of less than 100 nm is very challenging. In this study, poly (methyl methacrylate) (PMMA) was blended with Polyether block amide (PEBAX) to study the effects of PEBAX on the nanocellular foam structure of the PMMA matrix. We added 2 wt% of PEBAX in the PMMA matrix, and the PEBAX nanostructured domain size of 45 nm was well dispersed in the PMMA matrix. The foaming result produced a new generation special bouquet-like nanocellular foam of cell size less than 50 nm with a relative density of 0.24. Also, we were able to produce a nanocellular foam of a relative density of about 0.17. In addition to thermal insulation applications, bouquet-like nanocellular foam may be expected for filtration applications.Keywords: nanocellular foam, low-density, cell size, relative density, PMMA/PEBAX
Procedia PDF Downloads 7211850 Various Sources of N-3 Polyunsaturated Fatty Acid Supplementation Modulate Mitochondria Membrane Composition and Function
Authors: Wen-Ting Wang, Wei-An Tsai, Rong-Hong Hsieh
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Long term taking high fat diet can lead to over production of energy, result in accumulation of body fat, dyslipidemia and increased lipid metabolism in the body. Over metabolism of lipid results in excessive reactive oxygen species and oxidative stress, may also cause mitochondrial dysfunction and cell death. Krill oil, fish oil and linseed oil are good sources of n-3 polyunsaturated fatty acids (PUFA). The present study investigated the effect of high fat diet and various oil rich of n-3 fatty acids on mitochondrial function and cell membrane composition. Six-weeks old male Spraque-Dawley rats were randomly divided into 8 groups including: control group, high fat diet group, low dosage and high dosage krill oil group, low dosage and high dosage fish oil group, and low dosage and high dosage linseed oil group. After 12 weeks of experimental period, the low dosage krill oil, fish oil group and linseed oil group with different dosage prevented mitochondrial dysfunction caused by high fat diet. The supplementation of different oils increased plasma, erythrocyte and mitochondrial n-3/n-6 ratio and further increased the proportion of PUFA in erythrocyte and mitochondrial membrane. It also decreased serum triglyceride (TG) and low density lipoprotein cholesterol (LDL-C) concentration. However, there was no significant change in serum total cholesterol (TC), high density lipoprotein cholesterol (HDL-C), biomarker of liver function, glucose, insulin, homeostasis model assessment-insulin resistance (HOMA-IR) and plasma malonadialdehyde (MDA) concentration when compared with high fat diet group. The supplementation of different sources of n-3 PUFA can maintain mitochondrial function and modulate cell membrane fatty acid composition in high fat diet conditions, and there is a positive relationship between mitochondrial function and mitochondrial membrane composition.Keywords: fish oil, linseed oil, mitochondria, n-3 PUFA
Procedia PDF Downloads 41011849 Production of Low-Density Nanocellular Foam Based on PMMA/PEBAX Blends
Authors: Nigus Maregu Demewoz, Shu-Kai Yeh
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Low-density nanocellular foam is a fascinating new-generation advanced material due to its mechanical strength and thermal insulation properties. In nanocellular foam, reducing the density increases the insulation ability. However, producing a nanocellular foam of densities less than 0.3 with a cell size of less than 100 nm is very challenging. In this study, poly (methyl methacrylate) (PMMA) was blended with Polyether block amide (PEBAX) to study the effects of PEBAX on the nanocellular foam structure of the PMMA matrix. We added 2 wt% of PEBAX in the PMMA matrix, and the PEBAX nanostructured domain size of 45 nm was well dispersed in the PMMA matrix. The foaming result produced a new generation special bouquet-like nanocellular foam of cell size less than 50 nm with a relative density of 0.24. Also, we were able to produce a nanocellular foam of a relative density of about 0.17. In addition to thermal insulation applications, bouquet-like nanocellular foam may be expected for filtration applications.Keywords: nanocellular foam, low-density, cell size, relative density, PMMA/PEBAX blend
Procedia PDF Downloads 8311848 Fieldwork on the Way That Greeks View the Migration under the 'Veil of Ignorance'
Authors: Nikoletta G. Karytsioti
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The European Union’s function and effectiveness are still an issue that minds, bringing about division even in the member-states interior. Recently, more serious issues have been added in the Union’s malfunction, which affects not only the Union’s function but also their residents’ safety. One of these issues is the migration crisis, which frustrates the European Union’s balances and the stability. The present paper’s aim to frame and interpret the Greek public opinion in basic migration matters, throughout the political philosophy and specifically via John Rawls ‘Theory of Justice’. The theory is deployed to examine if it may be used in a practical way, on a tangible issue and in a specific area. In order to obtain a real frame of the public opinion about the matter of migration, a questionnaire was addressed to Greek people. The sample was chosen for three main reasons: a) Greeks are experienced in the migration as they had migrated in the past, b) many young people migrated the recent years after the debt crisis, c) Greece is a reception state. Being based in the Theory of Justice and specifically in the ‘veil of ignorance’, is tried to overcome the obstacles of human nature’s subjectivity, while examining the variations in the responses per social group. The questionnaire will have demographic questions and special interest questions, related with the crisis, before and after ‘the veil of ignorance’. The paper’s originality comes from the fact that it is the first time that a philosophical theory is used to examine the migration issue in a practical manner. The main goals of the paper are three: - To examine the differences/similarities in the responses before and after the veil of ignorance, - to reveal opinions on migration crisis from E.U. citizens and - to confirm or not the practical usefulness of the Political Philosophy as a highlighting toolKeywords: European Union, immigrants, migration crisis, political philosophy, theory of justice, veil of ignorance
Procedia PDF Downloads 27011847 Effect of Aerobic Exercise on Estrogen Hormone and Bone Mineral Density in Osteoporotic Women
Authors: Noha Mohamed Abdelhafez Dahy, Azza Abd El-Aziz, Eman Ahmed, Marwa El-Sayed
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Osteoporosis is a metabolic bone disease characterized by low bone mass, deterioration of bone tissue, and disruption of bone microarchitecture, which leads to compromised bone strength and an increased risk of fracture, commonly it occurs in women 10-15 years after menopause, the mean age of menopause is 51 years. Menopause is natural physiological changes primary because of decline of ovaries function with age which leads to decrease of estrogen hormone production which is the main hormone for bone continuous remodeling for bone density maintenance. Exercise increase stimulation of bone growth to keep bone mass by the effect of the mechanical stimulation, antigravity loading and stress exerted on musculoskeletal muscles. Purpose: This study aimed to determine the effect of aerobic exercise on estrogen hormone and bone mineral density (BMD) in osteoporotic women and the correlation between the estrogen and BMD.Keywords: Osteoporosis, Postmenopause, Aerobic exercise, DEXA, Serum Estrogen
Procedia PDF Downloads 8011846 Validation of the X-Ray Densitometry Method for Radial Density Pattern Determination of Acacia seyal var. seyal Tree Species
Authors: Hanadi Mohamed Shawgi Gamal, Claus Thomas Bues
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Wood density is a variable influencing many of the technological and quality properties of wood. Understanding the pattern of wood density radial variation is important for its end-use. The X-ray technique, traditionally applied to softwood species to assess the wood quality properties, due to its simple and relatively uniform wood structure. On the other hand, very limited information is available about the validation of using this technique for hardwood species. The suitability of using the X-ray technique for the determination of hardwood density has a special significance in countries like Sudan, where only a few timbers are well known. This will not only save the time consumed by using the traditional methods, but it will also enhance the investigations of the great number of the lesser known species, the thing which will fill the huge cap of lake information of hardwood species growing in Sudan. The current study aimed to evaluate the validation of using the X-ray densitometry technique to determine the radial variation of wood density of Acacia seyal var. seyal. To this, a total of thirty trees were collected randomly from four states in Sudan. The wood density radial trend was determined using the basic density as well as density obtained by the X-ray densitometry method in order to assess the validation of X-ray technique in wood density radial variation determination. The results showed that the pattern of radial trend of density obtained by X-ray technique is very similar to that achieved by basic density. These results confirmed the validation of using the X-ray technique for Acacia seyal var. seyal density radial trend determination. It also promotes the suitability of using this method in other hardwood species.Keywords: x-ray densitometry, wood density, Acacia seyal var. seyal, radial variation
Procedia PDF Downloads 14311845 Application of Subversion Analysis in the Search for the Causes of Cracking in a Marine Engine Injector Nozzle
Authors: Leszek Chybowski, Artur Bejger, Katarzyna Gawdzińska
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Subversion analysis is a tool used in the TRIZ (Theory of Inventive Problem Solving) methodology. This article introduces the history and describes the process of subversion analysis, as well as function analysis and analysis of the resources, used at the design stage when generating possible undesirable situations. The article charts the course of subversion analysis when applied to a fuel injection nozzle of a marine engine. The work describes the fuel injector nozzle as a technological system and presents principles of analysis for the causes of a cracked tip of the nozzle body. The system is modelled with functional analysis. A search for potential causes of the damage is undertaken and a cause-and-effect analysis for various hypotheses concerning the damage is drawn up. The importance of particular hypotheses is evaluated and the most likely causes of damage identified.Keywords: complex technical system, fuel injector, function analysis, importance analysis, resource analysis, sabotage analysis, subversion analysis, TRIZ (Theory of Inventive Problem Solving)
Procedia PDF Downloads 60811844 Wind Power Density and Energy Conversion in Al-Adwas Ras-Huwirah Area, Hadhramout, Yemen
Authors: Bawadi M. A., Abbad J. A., Baras E. A.
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This study was conducted to assess wind energy resources in the area of Al-Adwas Ras-Huwirah Hadhramout Governorate, Yemen, through using statistical calculations, the Weibull model and SPSS program were used in the monthly and the annual to analyze the wind energy resource; the convergence of wind energy; turbine efficiency in the selected area. Wind speed data was obtained from NASA over a period of ten years (2010-2019) and at heights of 50 m above ground level. Probability distributions derived from wind data and their distribution parameters are determined. The density probability function is fitted to the measured probability distributions on an annual basis. This study also involves locating preliminary sites for wind farms using Geographic Information System (GIS) technology. This further leads to maximizing the output energy from the most suitable wind turbines in the proposed site.Keywords: wind speed analysis, Yemen wind energy, wind power density, Weibull distribution model
Procedia PDF Downloads 7511843 Comparative Evaluation of EBT3 Film Dosimetry Using Flat Bad Scanner, Densitometer and Spectrophotometer Methods and Its Applications in Radiotherapy
Authors: K. Khaerunnisa, D. Ryangga, S. A. Pawiro
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Over the past few decades, film dosimetry has become a tool which is used in various radiotherapy modalities, either for clinical quality assurance (QA) or dose verification. The response of the film to irradiation is usually expressed in optical density (OD) or net optical density (netOD). While the film's response to radiation is not linear, then the use of film as a dosimeter must go through a calibration process. This study aimed to compare the function of the calibration curve of various measurement methods with various densitometer, using a flat bad scanner, point densitometer and spectrophotometer. For every response function, a radichromic film calibration curve is generated from each method by performing accuracy, precision and sensitivity analysis. netOD is obtained by measuring changes in the optical density (OD) of the film before irradiation and after irradiation when using a film scanner if it uses ImageJ to extract the pixel value of the film on the red channel of three channels (RGB), calculate the change in OD before and after irradiation when using a point densitometer, and calculate changes in absorbance before and after irradiation when using a spectrophotometer. the results showed that the three calibration methods gave readings with a netOD precision of doses below 3% for the uncertainty value of 1σ (one sigma). while the sensitivity of all three methods has the same trend in responding to film readings against radiation, it has a different magnitude of sensitivity. while the accuracy of the three methods provides readings below 3% for doses above 100 cGy and 200 cGy, but for doses below 100 cGy found above 3% when using point densitometers and spectrophotometers. when all three methods are used for clinical implementation, the results of the study show accuracy and precision below 2% for the use of scanners and spectrophotometers and above 3% for precision and accuracy when using point densitometers.Keywords: Callibration Methods, Film Dosimetry EBT3, Flat Bad Scanner, Densitomete, Spectrophotometer
Procedia PDF Downloads 12411842 Effects of Position and Shape of Atomic Defects on the Band Gap of Graphene Nano-Ribbon Superlattices
Authors: Zeinab Jokar, Mohammad Reza Moslemi
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In this work, we study the behavior of introducing atomic size vacancy in a graphene nanoribbon superlattice. Our investigations are based on the density functional theory (DFT) with the Local Density Approximation in Atomistix Toolkit (ATK). We show that, in addition to its shape, the position of vacancy has a major impact on the electrical properties of a graphene nanoribbon superlattice. We show that the band gap of an armchair graphene nanoribbon may be tuned by introducing an appropriate periodic pattern of vacancies. The band gap changes in a zig-zag manner similar to the variation of the band gap of a graphene nanoribbon by changing its width.Keywords: AGNR, antidot, atomistic toolKit, vacancy
Procedia PDF Downloads 99011841 Extreme Value Theory Applied in Reliability Analysis: Case Study of Diesel Generator Fans
Authors: Jelena Vucicevic
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Reliability analysis represents a very important task in different areas of work. In any industry, this is crucial for maintenance, efficiency, safety and monetary costs. There are ways to calculate reliability, unreliability, failure density and failure rate. In this paper, the results for the reliability of diesel generator fans were calculated through Extreme Value Theory. The Extreme Value Theory is not widely used in the engineering field. Its usage is well known in other areas such as hydrology, meteorology, finance. The significance of this theory is in the fact that unlike the other statistical methods it is focused on rare and extreme values, and not on average. It should be noted that this theory is not designed exclusively for extreme events, but for extreme values in any event. Therefore, this is a great opportunity to apply the theory and test if it could be applied in this situation. The significance of the work is the calculation of time to failure or reliability in a new way, using statistic. Another advantage of this calculation is that there is no need for technical details and it can be implemented in any part for which we need to know the time to fail in order to have appropriate maintenance, but also to maximize usage and minimize costs. In this case, calculations have been made on diesel generator fans but the same principle can be applied to any other part. The data for this paper came from a field engineering study of the time to failure of diesel generator fans. The ultimate goal was to decide whether or not to replace the working fans with a higher quality fan to prevent future failures. The results achieved in this method will show the approximation of time for which the fans will work as they should, and the percentage of probability of fans working more than certain estimated time. Extreme Value Theory can be applied not only for rare and extreme events, but for any event that has values which we can consider as extreme.Keywords: extreme value theory, lifetime, reliability analysis, statistic, time to failure
Procedia PDF Downloads 32311840 The Effects of Exercise Training on LDL Mediated Blood Flow in Coronary Artery Disease: A Systematic Review
Authors: Aziza Barnawi
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Background: Regular exercise reduces risk factors associated with cardiovascular diseases. Over the past decade, exercise interventions have been introduced to reduce the risk of and prevent coronary artery disease (CAD). Elevated low-density lipoproteins (LDL) contribute to the formation of atherosclerosis, its manifestations on the endothelial narrow the coronary artery and affect the endothelial function. Therefore, flow-mediated dilation (FMD) technique is used to assess the function. The results of previous studies have been inconsistent and difficult to interpret across different types of exercise programs. The relationship between exercise therapy and lipid levels has been extensively studied, and it is known to improve the lipid profile and endothelial function. However, the effectiveness of exercise in altering LDL levels and improving blood flow is controversial. Objective: This review aims to explore the evidence and quantify the impact of exercise training on LDL levels and vascular function by FMD. Methods: Electronic databases were searched PubMed, Google Scholar, Web of Science, the Cochrane Library, and EBSCO using the keywords: “low and/or moderate aerobic training”, “blood flow”, “atherosclerosis”, “LDL mediated blood flow”, “Cardiac Rehabilitation”, “low-density lipoproteins”, “flow-mediated dilation”, “endothelial function”, “brachial artery flow-mediated dilation”, “oxidized low-density lipoproteins” and “coronary artery disease”. The studies were conducted for 6 weeks or more and influenced LDL levels and/or FMD. Studies with different intensity training and endurance training in healthy or CAD individuals were included. Results: Twenty-one randomized controlled trials (RCTs) (14 FMD and 7 LDL studies) with 776 participants (605 exercise participants and 171 control participants) met eligibility criteria and were included in the systematic review. Endurance training resulted in a greater reduction in LDL levels and their subfractions and a better FMD response. Overall, the training groups showed improved physical fitness status compared with the control groups. Participants whose exercise duration was ≥150 minutes /week had significant improvement in FMD and LDL levels compared with those with <150 minutes/week.Conclusion: In conclusion, although the relationship between physical training, LDL levels, and blood flow in CAD is complex and multifaceted, there are promising results for controlling primary and secondary prevention of CAD by exercise. Exercise training, including resistance, aerobic, and interval training, is positively correlated with improved FMD. However, the small body of evidence for LDL studies (resistance and interval training) did not prove to be significantly associated with improved blood flow. Increasing evidence suggests that exercise training is a promising adjunctive therapy to improve cardiovascular health, potentially improving blood flow and contributing to the overall management of CAD.Keywords: exercise training, low density lipoprotein, flow mediated dilation, coronary artery disease
Procedia PDF Downloads 6711839 Briquetting of Metal Chips by Controlled Impact: Experimental Study
Authors: Todor Penchev, Dimitar Karastojanov, Ivan Altaparmakov
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For briquetting of metal chips are used hydraulic and mechanical presses. The density of the briquettes in this case is about 60% - 70 % on the density of solid metal. In this work are presented the results of experimental studies for briquetting of metal chips, by using a new technology for impact briquetting. The used chips are by Armco iron, steel, cast iron, copper, aluminum and brass. It has been found that: (i) in a controlled impact the density of the briquettes can be increases up to 30%; (ii) at the same specific impact energy Es (J/sm3) the density of the briquettes increases with increasing of the impact velocity; (iii), realization of the repeated impact leads to decrease of chips density, which can be explained by distribution of elastic waves in the briquette.Keywords: briquetting, chips briquetting, impact briquetting, controlled impact
Procedia PDF Downloads 39311838 On a Univalent Function and the Integral Means of Its Derivative
Authors: Shatha S. Alhily
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The purpose of this research paper is to show all the possible values of the pth power of the integrable function which make the integral means of the derivative of univalent function existing and finite.Keywords: derivative, integral means, self conformal maps, univalent function
Procedia PDF Downloads 62611837 Modelling Ibuprofen with Human Albumin
Authors: U. L. Fulco, E. L. Albuquerque, José X. Lima Neto, L. R. Da Silva
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The binding of the nonsteroidal anti-inflammatory drug ibuprofen (IBU) to human serum albumin (HSA) is investigated using density functional theory (DFT) calculations within a fragmentation strategy. Crystallographic data for the IBU–HSA supramolecular complex shows that the ligand is confined to a large cavity at the subdomain IIIA and at the interface between the subdomains IIA and IIB, whose binding sites are FA3/FA4 and FA6, respectively. The interaction energy between the IBU molecule and each amino acid residue of these HSA binding pockets was calculated using the Molecular Fractionation with Conjugate Caps (MFCC) approach employing a dispersion corrected exchange–correlation functional. Our investigation shows that the total interaction energy of IBU bound to HSA at binding sites of the fatty acids FA3/FA4 (FA6) converges only for a pocket radius of at least 8.5 °A, mainly due to the action of residues Arg410, Lys414 and Ser489 (Lys351, Ser480 and Leu481) and residues in nonhydrophobic domains, namely Ile388, Phe395, Phe403, Leu407, Leu430, Val433, and Leu453 (Phe206, Ala210, Ala213, and Leu327), which is unusual. Our simulations are valuable for a better understanding of the binding mechanism of IBU to albumin and can lead to the rational design and the development of novel IBU-derived drugs with improved potency.Keywords: ibuprofen, human serum albumin, density functional theory, binding energies
Procedia PDF Downloads 34111836 Calculated Structural and Electronic Properties of Mg and Bi
Authors: G. Patricia Abdel Rahim, Jairo Arbey Rodriguez M, María Guadalupe Moreno Armenta
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The present study shows the structural, electronic and magnetic properties of magnesium (Mg) and bismuth (Bi) in a supercell (1X1X5). For both materials were studied in five crystalline structures: rock salt (NaCl), cesium chloride (CsCl), zinc-blende (ZB), wurtzite (WZ), and nickel arsenide (NiAs), using the Density Functional Theory (DFT), the Generalized Gradient Approximation (GGA), and the Full Potential Linear Augmented Plane Wave (FP-LAPW) method. By means of fitting the Murnaghan's state equation we determine the lattice constant, the bulk modulus and it's derived with the pressure. Also we calculated the density of states (DOS) and the band structure.Keywords: bismuth, magnesium, pseudo-potential, supercell
Procedia PDF Downloads 81411835 Science of Social Work: Recognizing Its Existence as a Scientific Discipline by a Method Triangulation
Authors: Sandra Mendes
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Social Work has encountered over time with multivariate requests in the field of its action, provisioning frameworks of knowledge and praxis. Over the years, we have observed a transformation of society and, consequently, of the public who deals with the social work practitioners. Both, training and profession have had need to adapt and readapt the ways of doing, bailing up theories to action, while action unfolds emancipation of new theories. The theoretical questioning of this subject lies on classical authors from social sciences, and contemporary authors of Social Work. In fact, both enhance, in the design of social work, an integration and social cohesion function, creating a culture of action and theory, attributing to its method a relevant function, which shall be promoter of social changes in various dimensions of both individual and collective life, as well as scientific knowledge. On the other hand, it is assumed that Social Work, through its professionalism and through the academy, is now closer to distinguish itself from other Social Sciences as an autonomous scientific field, being, however, in the center of power struggles. This paper seeks to fill the gap in social work literature about the study of the scientific field of this area of knowledge.Keywords: field theory, knowledge, science, social work
Procedia PDF Downloads 34511834 The Beta-Fisher Snedecor Distribution with Applications to Cancer Remission Data
Authors: K. A. Adepoju, O. I. Shittu, A. U. Chukwu
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In this paper, a new four-parameter generalized version of the Fisher Snedecor distribution called Beta- F distribution is introduced. The comprehensive account of the statistical properties of the new distributions was considered. Formal expressions for the cumulative density function, moments, moment generating function and maximum likelihood estimation, as well as its Fisher information, were obtained. The flexibility of this distribution as well as its robustness using cancer remission time data was demonstrated. The new distribution can be used in most applications where the assumption underlying the use of other lifetime distributions is violated.Keywords: fisher-snedecor distribution, beta-f distribution, outlier, maximum likelihood method
Procedia PDF Downloads 34111833 Multimodal Optimization of Density-Based Clustering Using Collective Animal Behavior Algorithm
Authors: Kristian Bautista, Ruben A. Idoy
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A bio-inspired metaheuristic algorithm inspired by the theory of collective animal behavior (CAB) was integrated to density-based clustering modeled as multimodal optimization problem. The algorithm was tested on synthetic, Iris, Glass, Pima and Thyroid data sets in order to measure its effectiveness relative to CDE-based Clustering algorithm. Upon preliminary testing, it was found out that one of the parameter settings used was ineffective in performing clustering when applied to the algorithm prompting the researcher to do an investigation. It was revealed that fine tuning distance δ3 that determines the extent to which a given data point will be clustered helped improve the quality of cluster output. Even though the modification of distance δ3 significantly improved the solution quality and cluster output of the algorithm, results suggest that there is no difference between the population mean of the solutions obtained using the original and modified parameter setting for all data sets. This implies that using either the original or modified parameter setting will not have any effect towards obtaining the best global and local animal positions. Results also suggest that CDE-based clustering algorithm is better than CAB-density clustering algorithm for all data sets. Nevertheless, CAB-density clustering algorithm is still a good clustering algorithm because it has correctly identified the number of classes of some data sets more frequently in a thirty trial run with a much smaller standard deviation, a potential in clustering high dimensional data sets. Thus, the researcher recommends further investigation in the post-processing stage of the algorithm.Keywords: clustering, metaheuristics, collective animal behavior algorithm, density-based clustering, multimodal optimization
Procedia PDF Downloads 22311832 The Linear Combination of Kernels in the Estimation of the Cumulative Distribution Functions
Authors: Abdel-Razzaq Mugdadi, Ruqayyah Sani
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The Kernel Distribution Function Estimator (KDFE) method is the most popular method for nonparametric estimation of the cumulative distribution function. The kernel and the bandwidth are the most important components of this estimator. In this investigation, we replace the kernel in the KDFE with a linear combination of kernels to obtain a new estimator based on the linear combination of kernels, the mean integrated squared error (MISE), asymptotic mean integrated squared error (AMISE) and the asymptotically optimal bandwidth for the new estimator are derived. We propose a new data-based method to select the bandwidth for the new estimator. The new technique is based on the Plug-in technique in density estimation. We evaluate the new estimator and the new technique using simulations and real-life data.Keywords: estimation, bandwidth, mean square error, cumulative distribution function
Procedia PDF Downloads 56911831 Physics of the Riemann Zeros: The Low Bound for the Zeta Derivative via Quantum Field Theory
Authors: Andrey Egorov
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A product of the specific Lagrangian and the entropy factor is defined. Its positive definiteness is stated for the proper coupling constant. The passage from statistical mechanics to quantum field theory is performed by Wick rotation. The Green function (a convolution of the spectral amplitude and the propagator) is positive. Masses of quasiparticles are computed as residues. The role of the zeta derivative at zeta zeros is then highlighted, and the correspondent low bound is obtained.Keywords: mass gap, positive definite kernels, quantum fields, Riemann zeta zeros
Procedia PDF Downloads 4711830 Dynamic Analysis of Nanosize FG Rectangular Plates Based on Simple Nonlocal Quasi 3D HSDT
Authors: Sabrina Boutaleb, Fouad Bourad, Kouider Halim Benrahou, Abdelouahed Tounsi
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In the present work, the dynamic analysis of the functionally graded rectangular nanoplates is studied. The theory of nonlocal elasticity based on the quasi 3D high shear deformation theory (quasi 3D HSDT) has been employed to determine the natural frequencies of the nanosized FG plate. In HSDT, a cubic function is employed in terms of thickness coordinates to introduce the influence of transverse shear deformation and stretching thickness. The theory of nonlocal elasticity is utilized to examine the impact of the small scale on the natural frequency of the FG rectangular nanoplate. The equations of motion are deduced by implementing Hamilton’s principle. To demonstrate the accuracy of the proposed method, the calculated results in specific cases are compared and examined with available results in the literature, and a good agreement is observed. Finally, the influence of the various parameters, such as the nonlocal coefficient, the material indexes, the aspect ratio, and the thickness-to-length ratio, on the dynamic properties of the FG nanoplates is illustrated and discussed in detail.Keywords: nonlocal elasticity theory, FG nanoplate, free vibration, refined theory, elastic foundation
Procedia PDF Downloads 11111829 Velocity Distribution in Density Currents Flowing over Rough Beds
Authors: Reza Nasrollahpour, Mohamad Hidayat Bin Jamal, Zulhilmi Bin Ismail
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Density currents are generated when the fluid of one density is released into another fluid with a different density. These currents occur in a variety of natural and man-made environments, and this emphasises the importance of studying them. In most practical cases, the density currents flow over the surfaces which are not plane; however, there have been limited investigations in this regard. This study uses laboratory experiments to analyse the influence of bottom roughness on the velocity distribution within these dense underflows. The currents are analysed over a plane surface and three different configurations of beam-roughened beds. The velocity profiles are collected using Acoustic Doppler Velocimetry technique, and the distribution of velocity within these currents is formulated for the tested beds. The results indicate that the empirical power and Gaussian relations can describe the velocity distribution in the inner and outer regions of the profiles, respectively. Moreover, it is found that the bottom roughness is the primary controlling parameter in the inner region.Keywords: density currents, velocity profiles, Acoustic Doppler Velocimeter, bed roughness
Procedia PDF Downloads 17811828 Microstructural Evidences for Exhaustion Theory of Low Temperature Creep in Martensitic Steels
Authors: Nagarjuna Remalli, Robert Brandt
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Down-sizing of combustion engines in automobiles are prevailed owing to required increase in efficiency. This leads to a stress increment on valve springs, which affects their intended function due to an increase in relaxation. High strength martensitic steels are used for valve spring applications. Recent investigations unveiled that low temperature creep (LTC) in martensitic steels obey a logarithmic creep law. The exhaustion theory links the logarithmic creep behavior to an activation energy which is characteristic for any given time during creep. This activation energy increases with creep strain due to barriers of low activation energies exhausted during creep. The assumption of the exhaustion theory is that the material is inhomogeneous in microscopic scale. According to these assumptions it is anticipated that small obstacles (e. g. ε–carbides) having a wide range of size distribution are non-uniformly distributed in the materials. X-ray diffraction studies revealed the presence of ε–carbides in high strength martensitic steels. In this study, high strength martensitic steels that are crept in the temperature range of 75 – 150 °C were investigated with the aid of a transmission electron microscope for the evidence of an inhomogeneous distribution of obstacles having different size to examine the validation of exhaustion theory.Keywords: creep mechanisms, exhaustion theory, low temperature creep, martensitic steels
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