Search results for: computational calculations

Authors: Juliana A. B. Silva, Caio H. T. L. Albuquerque, Leonardo L. dos Santos, Cristiane K. Oliveira, Ivani Malvestiti, Fernando Hallwass, Ricardo L. Longo

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Complexes with lanthanide ions have been extensively studied due to their applications as luminescent, magnetic and catalytic materials as molecular or extended crystals, thin films, glasses, polymeric matrices, ionic liquids, and in solution. NMR chemical shift data in solution have been reported and suggest fluxional structures in a wide range of coordination compounds with rare earth ions. However, the fluxional mechanisms for these compounds are still not established. This structural fluxionality may affect the photophysical, catalytic and magnetic properties in solution. Thus, understanding the structural interconversion mechanisms may aid the design of coordination compounds with, for instance, improved (electro)luminescence, catalytic and magnetic behaviors. The [Eu(btfa)₃bipy] complex, where btfa= 4,4,4-trifluoro-1-phenyl-1,3-butanedionate and bipy= 2,2’-bipiridyl, has a well-defined X-ray crystallographic structure and preliminary 1H NMR data suggested a structural fluxionality. Thus, we have investigated a series of coordination compounds with lanthanide ions [Ln(btfa)₃L], where Ln = La, Eu, Gd or Yb and L= bipy or phen (phen=1,10-phenanthroline) using a combined theoretical-experimental approach. These complexes were synthesized and fully characterized, and detailed NMR measurements were obtained. They were also studied by quantum chemical computational methods (DFT-PBE0). The aim was to determine the relevant factors in the structure of these compounds that favor or not the fluxional behavior. Measurements of the 1H NMR signals at variable temperature in CD₂Cl₂ of the [Eu(btfa)₃L] complexes suggest that these compounds have a fluxional structure, because the crystal structure has non-equivalent btfa ligands that should lead to non-equivalent hydrogen atoms and thus to more signals in the NMR spectra than those obtained at room temperature, where all hydrogen atoms of the btfa ligands are equivalent, and phen ligand has an effective vertical symmetry plane. For the [Eu(btfa)₃bipy] complex, the broadening of the signals at –70°C provides a lower bound for the coalescence temperature, which indicates the energy barriers involved in the structural interconversion mechanisms are quite small. These barriers and, consequently, the coalescence temperature are dependent upon the radii of the lanthanide ion as well as to their paramagnetic effects. The PBE0 calculated structures are in very good agreement with the crystallographic data and, for the [Eu(btfa)₃bipy] complex, this method provided several distinct structures with almost the same energy. However, the energy barrier for structural interconversion via dissociative pathways were found to be quite high and could not explain the experimental observations. Whereas the pseudo-rotation pathways, involving the btfa and bipy ligands, have very small activation barriers, in excellent agreement with the NMR data. The results also showed an increase in the activation barrier along the lanthanide series due to the decrease of the ionic radii and consequent increase of the steric effects. TD-DFT calculations showed a dependence of the ligand donor state energy with different structures of the complex [Eu(btfa)₃phen], which can affect the energy transfer rates and the luminescence. The energy required to promote the structural fluxionality may also enhance the luminescence quenching in solution. These results can aid in the design of more luminescent compounds and more efficient devices.

Keywords: computational chemistry, lanthanide-based compounds, NMR, structural fluxionality

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Authors: Alemayehu Ambaw, Matia Mukama, Umezuruike Linus Opara

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This study introduces a comprehensive method for designing ventilated corrugated fiberboard carton for fresh fruit packaging utilising virtual prototyping. The technique efficiently assesses and analyses the mechanical and thermal capabilities of fresh fruit packing boxes prior to making production investments. Comprehensive structural, aerodynamic, and thermodynamic data from designs were collected and evaluated in comparison to real-world packaging needs. Physical prototypes of potential designs were created and evaluated afterward. The virtual prototype is created with computer-aided graphics, computational structural dynamics, and computational fluid dynamics technologies. The virtual prototyping quickly generated data on carton compression strength, airflow resistance, produce cooling rate, spatiotemporal temperature, and product quality map in the cold chain within a few hours. Six distinct designs were analysed. All the various carton designs showed similar effectiveness in preserving the quality of the goods. The innovative packaging box design is more compact, resulting in a higher freight density of 1720 kg more fruit per reefer compared to the commercial counterpart. The precooling process was improved, resulting in a 17% increase in throughput and a 30% reduction in power usage.

Keywords: postharvest, container logistics, space/volume usage, computational method, packaging technology

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Authors: Anamitra Ghosh, Neeladri Paul

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The present work aims at investigating material combinations and thereby improvising an optimized design of liner-mother plate arrangement and that of the stone box, such that it has low cost, high weldability, sufficiently capable of withstanding the increased amount of corrosive shear and bending loads, and having reduced thermal expansion coefficient at temperatures close to 1000 degrees Celsius. All the above factors have been preliminarily examined using a computational approach via ANSYS Thermo-Structural Computation, a commercial software that uses the Finite Element Method to analyze the response of simulated design specimens of liner-mother plate arrangement and the stone box, to varied bending, shear, and thermal loads as well as to determine the temperature gradients developed across various surfaces of the designs. Finally, the optimized structural designs of the liner-mother plate arrangement and that of the stone box with improved material and better structural and thermal properties are selected via trial-and-error method. The final improvised design is therefore considered to enhance the overall life and reliability of a Direct Charge Transfer Chute that transfers and segregates the hot sinter onto the cooler in a sinter plant.

Keywords: shear, bending, thermal, sinter, simulated, optimized, charge, transfer, chute, expansion, computational, corrosive, stone box, liner, mother plate, arrangement, material

Procedia PDF Downloads 109

Authors: Long Kim Vu

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The central processing unit in Electro-Optical devices is a Field-programmable gate array (FPGA) chip package allowing flexible, reconfigurable computing but energy consumption. Because chip package is placed in isolated devices based on IP67 waterproof standard, there is no air circulation and the heat dissipation is a challenge. In this paper, the author successfully modeled a chip package which various interposer materials such as silicon, glass and organics. Computational fluid dynamics (CFD) was utilized to analyze the thermal performance of chip package in the case of considering comprehensive heat transfer modes: conduction, convection and radiation, which proposes equivalent heat dissipation. The logic chip temperature varying with time is compared between the simulation and experiment results showing the excellent correlation, proving the reasonable chip modeling and simulation method.

Keywords: CFD, FPGA, heat transfer, thermal analysis

Procedia PDF Downloads 184

Authors: Elizabeth Hoyos, Hernán Alvarez, Diana Lopez, Yesid Montoya

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The main goal of this research relates to the modeling of FSW from a different or unusual perspective coming from mechanical engineering, particularly looking for a way to establish process windows by assessing soundness of the joints as a priority and with the added advantage of lower computational time. This paper presents the use of a previously developed model applied to specific aspects of soundness evaluation of AA7075 FSW welds. EMSO software (Environment for Modeling, Simulation, and Optimization) was used for simulation and an adapted CNC machine was used for actual welding. This model based approach showed good agreement with the experimental data, from which it is possible to set a window of operation for commercial aluminum alloy AA7075, all with low computational costs and employing simple quality indicators that can be used by non-specialized users in process modeling.

Keywords: aluminum AA7075, friction stir welding, phenomenological based semiphysical model, processing map

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Authors: Katarzyna Falkowicz

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The work focused on the original concept of a thin-walled plate element with a cut-out, for use as a spring or load-bearing element. The subject of the study were rectangular plates with a cut-out with variable geometrical parameters and with a variable angle of fiber arrangement, made of a carbon-epoxy composite with high strength properties in an asymmetrical arrangement, subjected to uniform compression. The influence of geometrical parameters of the cut-out and the angle of fiber arrangement on the value of critical load of the structure and buckling form was investigated. Uniform thin plates are relatively cheap to manufacture, however due to their low bending stiffness; they can carry relatively small loads. The lowest form of loss of plate stability, which is the bending form, leads to its rapid destruction due to high deflection increases, with a slight increase in compressive load - low rigidity of the structure. However, the stiffness characteristics of the structure change significantly when the work of plate is forcing according to the higher flexural-torsional form of buckling. The plate is able to carry a much higher compressive load while maintaining much stiffer work characteristics in the post-critical range. The calculations carried out earlier show that plates with forced higher form of buckling are characterized by stable, progressive paths of post-critical equilibrium, enabling their use as elastic elements. The characteristics of such elements can be designed in a wide range by changing the geometrical parameters of the cut-out, i.e. height and width as well as by changing the angle of fiber arrangement The commercial ABAQUS program using the finite element method was used to develop the discrete model and perform numerical calculations. The obtained results are of significant practical importance in the design of structures with elastic elements, allowing to achieve the required maintenance characteristics of the device.

Keywords: buckling mode, numerical method, unsymmetrical laminates, thin-walled elastic elements

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Authors: Mohsen Ziaee

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Almost all existing researches on the flowshop scheduling problems focus on the permutation schedules and there is insufficient study dedicated to the general flowshop scheduling problems in the literature, since the modeling and solving of the general flowshop scheduling problems are more difficult than the permutation ones, especially for the large-size problem instances. This paper considers the general flowshop scheduling problem with the objective function of the makespan (F//Cmax). We first find the optimal solution of the problem by solving a mixed integer linear programming model. An efficient heuristic method is then presented to solve the problem. An ant colony optimization algorithm is also proposed for the problem. In order to evaluate the performance of the methods, computational experiments are designed and performed. Numerical results show that the heuristic algorithm can result in reasonable solutions with low computational effort and even achieve optimal solutions in some cases.

Keywords: scheduling, general flow shop scheduling problem, makespan, heuristic

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Authors: Kausar Harun, Ahmad Azmin Mohamad

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Zinc oxide (ZnO) has been extensively used in optoelectronic devices, with recent interest as photoanode material in dye-sensitize solar cell. Numerous methods employed to experimentally synthesized ZnO, while some are theoretically-modeled. Both approaches provide information on ZnO properties, but theoretical calculation proved to be more accurate and timely effective. Thus, integration between these two methods is essential to intimately resemble the properties of synthesized ZnO. In this study, experimentally-grown ZnO nanoparticles were prepared by sol-gel storage method with zinc acetate dihydrate and methanol as precursor and solvent. A 1 M sodium hydroxide (NaOH) solution was used as stabilizer. The optimum time to produce ZnO nanoparticles were recorded as 12 hours. Phase and structural analysis showed that single phase ZnO produced with wurtzite hexagonal structure. Further work on quantitative analysis was done via Rietveld-refinement method to obtain structural and crystallite parameter such as lattice dimensions, space group, and atomic coordination. The lattice dimensions were a=b=3.2498Å and c=5.2068Å which were later used as main input in first-principles calculations. By applying density-functional theory (DFT) embedded in CASTEP computer code, the structure of synthesized ZnO was built and optimized using several exchange-correlation functionals. The generalized-gradient approximation functional with Perdew-Burke-Ernzerhof and Hubbard U corrections (GGA-PBE+U) showed the structure with lowest energy and lattice deviations. In this study, emphasize also given to the modification of valence electron energy level to overcome the underestimation in DFT calculation. Both Zn and O valance energy were fixed at Ud=8.3 eV and Up=7.3 eV, respectively. Hence, the following electronic and optical properties of synthesized ZnO were calculated based on GGA-PBE+U functional within ultrasoft-pseudopotential method. In conclusion, the incorporation of Rietveld analysis into first-principles calculation was valid as the resulting properties were comparable with those reported in literature. The time taken to evaluate certain properties via physical testing was then eliminated as the simulation could be done through computational method.

Keywords: density functional theory, first-principles, Rietveld-refinement, ZnO nanoparticles

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Authors: G. A. Khalid, M. D. Jones, R. Prabhu, A. Mason-Jones, W. Whittington, H. Bakhtiarydavijani, P. S. Theobald

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Head injury in childhood is a common cause of death or permanent disability from injury. However, despite its frequency and significance, there is little understanding of how a child’s head responds during injurious loading. Whilst Infant Post Mortem Human Subject (PMHS) experimentation is a logical approach to understand injury biomechanics, it is the authors’ opinion that a lack of subject availability is hindering potential progress. Computer modelling adds great value when considering adult populations; however, its potential remains largely untapped for infant surrogates. The complexities of child growth and development, which result in age dependent changes in anatomy, geometry and physical response characteristics, present new challenges for computational simulation. Further geometric challenges are presented by the intricate infant cranial bones, which are separated by sutures and fontanelles and demonstrate a visible fibre orientation. This study presents an FE model of a newborn infant’s head, developed from high-resolution computer tomography scans, informed by published tissue material properties. To mimic the fibre orientation of immature cranial bone, anisotropic properties were applied to the FE cranial bone model, with elastic moduli representing the bone response both parallel and perpendicular to the fibre orientation. Biofiedility of the computational model was confirmed by global validation against published PMHS data, by replicating experimental impact tests with a series of computational simulations, in terms of head kinematic responses. Numerical results confirm that the FE head model’s mechanical response is in favourable agreement with the PMHS drop test results.

Keywords: finite element analysis, impact simulation, infant head trauma, material properties, post mortem human subjects

Procedia PDF Downloads 326

Authors: M. H. Alhajeri, Hamad M. Alhajeri, A. H. Alenezi

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Computational fluid dynamics (CFD) investigation of heat transfer in U-duct with turbulators is presented in this paper. The duct passages used to cool internally the blades in gas turbine. The study is focused in the flow behavior and the Nusselt number (Nu) distributions. The model of the u-duct contains two square legs that are connected by 180* turn. Four turbulators are located in each surface of the leg and distributed in a staggered arrangement. The turbulator height and width are equal to 0.1 of the duct width, and the turbulator height is 0.1 of the distance between the turbulators. The Reynolds number (Re) used in this study is 95000 and the inlet velocity is 10 m/s. It was noticed that, after the flow resettles from the interruptions generated by the first turbulator or the turn, the flow construct two eddies, one large and the other is small after and before the turbulator, respectively. The maximum values of the Nu are found at a distance of approximately one turbulator width w before of the flow reattachment point.

Keywords: computational fluid dynamics, CFD, rib, heat transfer, blade

Procedia PDF Downloads 151

Authors: Abu Afree Andalib, M. Mezbah Uddin, M. Rafiur Rahman, M. Abir Hossain, Rajia Sultana Kamol

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This paper deals with the analysis of flow past the marine turbine blade which is designed by using the blade element theory and momentum theory for the purpose of using in the field of renewable energy. The designed blade is analyzed for various parameters using FSI module of Ansys. Computational Fluid Dynamics is used for the study of fluid flow past the blade and other fluidic phenomena such as lift, drag, pressure differentials, energy dissipation in water. Finite Element Analysis (FEA) module of Ansys was used to analyze the structural parameter such as stress and stress density, localization point, deflection, force propagation. Fine mesh is considered in every case for more accuracy in the result according to computational machine power. The relevance of design, search and optimization with respect to complex fluid flow and structural modeling is considered and analyzed. The relevancy of design and optimization with respect to complex fluid for minimum drag force using Ansys Adjoint Solver module is analyzed as well. The graphical comparison of the above-mentioned parameter using CFD and FEA and subsequently FSI technique is illustrated and found the significant conformity between both the results.

Keywords: blade element theory, computational fluid dynamics, finite element analysis, fluid-structure interaction, momentum theory

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Authors: Hyeongbok Kim, Lingling Zhao, Xiaohong Su, Junjie Wang

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The Bernoulli filter is a precise Bayesian filter for single target tracking based on the random finite set theory. The standard Bernoulli filter often underestimates the number of targets. This study proposes a Gaussian particle flow (GPF) Bernoulli filter employing particle flow to migrate particles from prior to posterior positions to improve the performance of the standard Bernoulli filter. By employing the particle flow filter, the computational speed of the Bernoulli filters is significantly improved. In addition, the GPF Bernoulli filter provides a more accurate estimation compared with that of the standard Bernoulli filter. Simulation results confirm the improved tracking performance and computational speed in two- and three-dimensional scenarios compared with other algorithms.

Keywords: Bernoulli filter, particle filter, particle flow filter, random finite sets, target tracking

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Authors: Ahmad Abdul-Razzak Aboudi Al-Issa

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Thermal is the main important aspect in any hydraulic system since it is affected on the hydraulic system performance. Therefore must be simulated the hydraulic system -that was designed- in this aspect before constructing it. In this study, an existed expert system was using to simulate the thermal aspect of a designed hydraulic system that will be used in an industrial field. The expert system which is used in this study is (Hydraulic System Calculations), and its symbol (HSC). HSC had been designed and coded in an interactive program userfriendly named (Microsoft Visual Basic 2010).

Keywords: fluid power, hydraulic system, thermal and hydrodynamic, expert system

Procedia PDF Downloads 500

Authors: Lijuan Li

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Nitric oxide (NO) has become a fascinating entity in biological chemistry over the past few years. It is a gaseous lipophilic radical molecule that plays important roles in several physiological and pathophysiological processes in mammals, including activating the immune response, serving as a neurotransmitter, regulating the cardiovascular system, and acting as an endothelium-derived relaxing factor. NO functions in eukaryotes both as a signal molecule at nanomolar concentrations and as a cytotoxic agent at micromolar concentrations. The latter arises from the ability of NO to react readily with a variety of cellular targets leading to thiol S-nitrosation, amino acid N-nitrosation, and nitrosative DNA damage. Nitric oxide can readily bind to metals to give metal-nitrosyl (M-NO) complexes. Some of these species are known to play roles in biological NO storage and transport. These complexes have different biological, photochemical, or spectroscopic properties due to distinctive structural features. These recent discoveries have spawned a great interest in the development of transition metal complexes containing NO, particularly its iron complexes that are central to the role of nitric oxide in the body. Spectroscopic evidence would appear to implicate species of “Fe(NO)2+” type in a variety of processes ranging from polymerization, carcinogenesis, to nitric oxide stores. Our research focuses on isolation and structural studies of non-heme iron nitrosyls that mimic biologically active compounds and can potentially be used for anticancer drug therapy. We have shown that reactions between Fe(NO)2(CO)2 and a series of imidazoles generated new non-heme iron nitrosyls of the form Fe(NO)2(L)2 [L = imidazole, 1-methylimidazole, 4-methylimidazole, benzimidazole, 5,6-dimethylbenzimidazole, and L-histidine] and a tetrameric cluster of [Fe(NO)2(L)]4 (L=Im, 4-MeIm, BzIm, and Me2BzIm), resulted from the interactions of Fe(NO)2 with a series of substituted imidazoles was prepared. Recently, a series of sulfur bridged iron di nitrosyl complexes with the general formula of [Fe(µ-RS)(NO)2]2 (R = n-Pr, t-Bu, 6-methyl-2-pyridyl, and 4,6-dimethyl-2-pyrimidyl), were synthesized by the reaction of Fe(NO)2(CO)2 with thiols or thiolates. Their structures and properties were studied by IR, UV-vis, 1H-NMR, EPR, electrochemistry, X-ray diffraction analysis and DFT calculations. IR spectra of these complexes display one weak and two strong NO stretching frequencies (νNO) in solution, but only two strong νNO in solid. DFT calculations suggest that two spatial isomers of these complexes bear 3 Kcal energy difference in solution. The paramagnetic complexes [Fe2(µ-RS)2(NO)4]-, have also been investigated by EPR spectroscopy. Interestingly, the EPR spectra of complexes exhibit an isotropic signal of g = 1.998 - 2.004 without hyperfine splitting. The observations are consistent with the results of calculations, which reveal that the unpaired electron dominantly delocalize over the two sulfur and two iron atoms. The difference of the g values between the reduced form of iron-sulfur clusters and the typical monomeric di nitrosyl iron complexes is explained, for the first time, by of the difference in unpaired electron distributions between the two types of complexes, which provides the theoretical basis for the use of g value as a spectroscopic tool to differentiate these biologically active complexes.

Keywords: di nitrosyl iron complex, metal nitrosyl, non-heme iron, nitric oxide

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Authors: Bin Liu

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Protein remote homology detection and fold recognition are two most important tasks in protein sequence analysis, which is critical for protein structure and function studies. In this study, we combined the profile-based features with various string kernels, and constructed several computational predictors for protein remote homology detection and fold recognition. Experimental results on two widely used benchmark datasets showed that these methods outperformed the competing methods, indicating that these predictors are useful computational tools for protein sequence analysis. By analyzing the discriminative features of the training models, some interesting patterns were discovered, reflecting the characteristics of protein superfamilies and folds, which are important for the researchers who are interested in finding the patterns of protein folds.

Keywords: protein remote homology detection, protein fold recognition, profile-based features, Support Vector Machines (SVMs)

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Authors: Mohammad A. Bani-Khaled

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In this work we use the Discrete Proper Orthogonal Decomposition transform to characterize the properties of coupled dynamics in thin-walled beams by exploiting numerical simulations obtained from finite element simulations. The outcomes of the will improve our understanding of the linear and nonlinear coupled behavior of thin-walled beams structures. Thin-walled beams have widespread usage in modern engineering application in both large scale structures (aeronautical structures), as well as in nano-structures (nano-tubes). Therefore, detailed knowledge in regard to the properties of coupled vibrations and buckling in these structures are of great interest in the research community. Due to the geometric complexity in the overall structure and in particular in the cross-sections it is necessary to involve computational mechanics to numerically simulate the dynamics. In using numerical computational techniques, it is not necessary to over simplify a model in order to solve the equations of motions. Computational dynamics methods produce databases of controlled resolution in time and space. These numerical databases contain information on the properties of the coupled dynamics. In order to extract the system dynamic properties and strength of coupling among the various fields of the motion, processing techniques are required. Time- Proper Orthogonal Decomposition transform is a powerful tool for processing databases for the dynamics. It will be used to study the coupled dynamics of thin-walled basic structures. These structures are ideal to form a basis for a systematic study of coupled dynamics in structures of complex geometry.

Keywords: coupled dynamics, geometric complexity, proper orthogonal decomposition (POD), thin walled beams

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Authors: Rama Bhargava

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In the current paper, numerical simulation has been performed for the two-dimensional time dependent Pennes’ heat transfer model which is solved for irregular diseased tumor cells. An elliptic cryoprobe of varying sizes is taken at the center of the computational domain in such a manner that the location of the probe is fixed throughout the computation. The phase transition occurs due to the effect of probe with infusion of different nanoparticles Au, Al₂O₃, Fe₃O₄. The cooling performance of these nanoparticles injected at very low temperature, has been studied by implementing a hybrid FEM/EFGM method in which the whole domain is decomposed into two subdomains. The results are shown in terms of temperature profile inside the computational domain. Rate of cooling is obtained for various nanoparticles and it is observed that infusion of Au nanoparticles is very much efficient in increasing the heating rate than other nanoparticles. Such numerical scheme has direct applications where the domain is irregular.

Keywords: cryosurgery, hybrid EFGM/FEM, nanoparticles, simulation

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Authors: Arnab Sarkar, Michael Huang, Chuang Ren, Jun Li

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The increasing importance of computing in modern society has brought substantial growth in the demand for more computational power. In some problem domains such as scientific simulations, available computational power still sets a limit on what can be practically explored in computation. For many types of code, there is non-uniformity in the utility of computation. That is not every piece of computation contributes equally to the quality of the result. If this non-uniformity is understood well and exploited effectively, we can much more effectively utilize available computing power. In this paper, we discuss a case study of exploring such non-uniformity in a particle-in-cell simulation platform. We find both the existence of significant non-uniformity and that it is generally straightforward to exploit it. We show the potential of order-of-magnitude effective performance gain while keeping the comparable quality of output. We also discuss some challenges in both the practical application of the idea and evaluation of its impact.

Keywords: approximate computing, landau damping, non uniform utility computing, particle-in-cell

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Authors: Praveen Kumar, Nitin Kumar, Hemant Kumar

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The modernization of computer technology and commercial computational fluid dynamic (CFD) simulation has given better detailed results as compared to experimental investigation techniques. CFD techniques are widely used in different field due to its flexibility and performance. Evaluation of pipeline erosion is complex phenomenon to solve by numerical arithmetic technique, whereas CFD simulation is an easy tool to resolve that type of problem. Erosion wear behaviour due to solid–liquid mixture in the slurry pipeline has been investigated using commercial CFD code in FLUENT. Multi-phase Euler-Lagrange model was adopted to predict the solid particle erosion wear in 22.5° pipe bend for the flow of bottom ash-water suspension. The present study addresses erosion prediction in three dimensional 22.5° pipe bend for two-phase (solid and liquid) flow using finite volume method with standard k-ε turbulence, discrete phase model and evaluation of erosion wear rate with varying velocity 2-4 m/s. The result shows that velocity of solid-liquid mixture found to be highly dominating parameter as compared to solid concentration, density, and particle size. At low velocity, settling takes place in the pipe bend due to low inertia and gravitational effect on solid particulate which leads to high erosion at bottom side of pipeline.

Keywords: computational fluid dynamics (CFD), erosion, slurry transportation, k-ε Model

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Authors: Vishnu Pratap Singh Kirar, Madhuri Saxena

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Advancement in sequence data generation technologies is churning out voluminous omics data and posing a massive challenge to annotate the biological functional features. With so much data available, the use of machine learning methods and tools to make novel inferences has become obvious. Machine learning methods have been successfully applied to a lot of disciplines, including computational biology and bioinformatics. Researchers in computational biology are interested to develop novel machine learning frameworks to classify the huge amounts of biological data. In this proposal, it plan to employ novel machine learning approaches to aid the understanding of how apparently innocuous mutations (in intergenic DNA and at synonymous sites) cause diseases. We are also interested in discovering novel functional sites in the genome and mutations in which can affect a phenotype of interest.

Keywords: genome wide association studies (GWAS), next generation sequencing (NGS), deep learning, omics

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Authors: Cassandra Pratt Romero, Andres Gomez de Silva Garza

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This paper describes a computational system designed to imitate human inspiration during musical composition. The system is called MIS (Musical Inspiration Simulator). The MIS system is inspired by media to which human beings are exposed daily (visual, textual, or auditory) to create new musical compositions based on the emotions detected in said media. After building the system we carried out a series of evaluations with volunteer users who used MIS to compose music based on images, texts, and audio files. The volunteers were asked to judge the harmoniousness and innovation in the system's compositions. An analysis of the results points to the difficulty of computational analysis of the characteristics of the media to which we are exposed daily, as human emotions have a subjective character. This observation will direct future improvements in the system.

Keywords: human inspiration, musical composition, musical composition by computer, theory of sensation and human perception

Procedia PDF Downloads 183

Authors: Mohsen Ziaee

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In this paper, a mixed integer linear programming (MILP) model is presented to solve the flexible job shop scheduling problem (FJSP). This problem is one of the hardest combinatorial problems. The objective considered is the minimization of the makespan. The computational results of the proposed MILP model were compared with those of the best known mathematical model in the literature in terms of the computational time. The results show that our model has better performance with respect to all the considered performance measures including relative percentage deviation (RPD) value, number of constraints, and total number of variables. By this improved mathematical model, larger FJS problems can be optimally solved in reasonable time, and therefore, the model would be a better tool for the performance evaluation of the approximation algorithms developed for the problem.

Keywords: scheduling, flexible job shop, makespan, mixed integer linear programming

Procedia PDF Downloads 186

Authors: Jiwuer Jilili, Fabrizio Cossu, Udo Schwingenschlogl

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By first-principles calculations we investigate the structural, electronic, and magnetic properties of the (LaMnO3)2/(SrTiO3)2 superlattice. We find that a monoclinic C2h symmetry is energetically favorable and that the spins order ferromagnetically. Under both compressive and tensile uniaxial strain the electronic structure of the superlattice shows a half-metallic character. In particular, a fully spin-polarized two-dimensional electron gas, which traces back to the Ti 3dxy orbitals, is achieved under compressive uniaxial strain.

Keywords: manganite, strain, 2DEG, superlattice

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Authors: Tetsiki Taniguchi, Yoshio Karasawa

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This paper describes a subarray based low computational design method of multiuser massive multiple input multiple output (MIMO) system. In our previous works, use of large array is assumed only in transmitter, but this study considers the case both of transmitter and receiver sides are equipped with large array antennas. For this aim, receive arrays are also divided into several subarrays, and the former proposed method is modified for the synthesis of a large array from subarrays in both ends. Through computer simulations, it is verified that the performance of the proposed method is degraded compared with the original approach, but it can achieve the improvement in the aspect of complexity, namely, significant reduction of the computational load to the practical level.

Keywords: large array, massive multiple input multiple output (MIMO), multiuser, singular value decomposition, subarray, zero forcing

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Authors: S. Louhibi-Fasla, H. Rekab Djabri, H. Achour

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The aim of this work is to investigate the structural phase-transitions and electronic properties of copper halides. Our calculations were performed within the PLW extension to the first principle FPLMTO method, which enables an accurate treatment of all kinds of structures including the open ones. Results are given for lattice parameters, bulk modulus and its first derivatives in five different surface phases, and are compared with the available theoretical and experimental data. In the zinc-blende (B3) and PbO (B10) phases, the fundamental gap remains direct with both the top of VB and the bottom of CB located at Γ.

Keywords: FPLMTO, structural properties, Copper halides, phase transitions, ground state phase

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Authors: Desmond Appiah, Fan Zhang, Shouqi Yuan, Wei Xueyuan, Stephen N. Asomani

Abstract:

The side channel pump has distinctive hydraulic performance characteristics over other vane pumps because of its generation of high pressure heads in only one impeller revolution. Hence, there is soaring utilization and application in the fields of petrochemical, food processing fields, automotive and aerospace fuel pumping where high heads are required at low flows. The side channel pump is characterized by unstable flow because after fluid flows into the impeller passage, it moves into the side channel and comes back to the impeller again and then moves to the next circulation. Consequently, the flow leaves the side channel pump following a helical path. However, the pressure fluctuation exhibited in the flow greatly contributes to the unwanted noise and vibration which is associated with the flow. In this paper, a side channel pump prototype was examined thoroughly through numerical calculations based on SST k-ω turbulence model to ascertain the pressure fluctuation behavior. The pressure fluctuation intensity of the 3D unstable flow dynamics were carefully investigated under different working conditions 0.8QBEP, 1.0 QBEP and 1.2QBEP. The results showed that the pressure fluctuation distribution around the pressure side of the blade is greater than the suction side at the impeller and side channel interface (z=0) for all three operating conditions. Part-load condition 0.8QBEP recorded the highest pressure fluctuation distribution because of the high circulation velocity thus causing an intense exchanged flow between the impeller and side channel. Time and frequency domains spectra of the pressure fluctuation patterns in the impeller and the side channel were also analyzed under the best efficiency point value, QBEP using the solution from the numerical calculations. It was observed from the time-domain analysis that the pressure fluctuation characteristics in the impeller flow passage increased steadily until the flow reached the interrupter which separates low-pressure at the inflow from high pressure at the outflow. The pressure fluctuation amplitudes in the frequency domain spectrum at the different monitoring points depicted a gentle decreasing trend of the pressure amplitudes which was common among the operating conditions. The frequency domain also revealed that the main excitation frequencies occurred at 600Hz, 1200Hz, and 1800Hz and continued in the integers of the rotating shaft frequency. Also, the mass flow exchange plots indicated that the side channel pump is characterized with many vortex flows. Operating conditions 0.8QBEP, 1.0 QBEP depicted less and similar vortex flow while 1.2Q recorded many vortex flows around the inflow, middle and outflow regions. The results of the numerical calculations were finally verified experimentally. The performance characteristics curves from the simulated results showed that 0.8QBEP working condition recorded a head increase of 43.03% and efficiency decrease of 6.73% compared to 1.0QBEP. It can be concluded that for industrial applications where the high heads are mostly required, the side channel pump can be designed to operate at part-load conditions. This paper can serve as a source of information in order to optimize a reliable performance and widen the applications of the side channel pumps.

Keywords: exchanged flow, pressure fluctuation, numerical simulation, side channel pump

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Authors: Kushal Kumar Chode, Remus Miahi Cirstea

Abstract:

In recent times, the drive towards more efficient vehicles and the increase in the number of vehicle on the roads has driven the aerodynamic researchers from studying the vehicle in isolation towards understanding the benefits of vehicle platooning. Vehicle platooning is defined as a series of vehicles traveling in close proximity. Due to the limitations in size and load measurement capabilities for the wind tunnels facilities, it is very difficult to perform this investigation experimentally. In this paper, the use of chimera or overset meshing technique is used within the STARCCM+ software to model the flow surrounding two identical vehicle models travelling in close proximity and also during an overtaking maneuver. The results are compared with data obtained from a polyhedral mesh and identical physics conditions. The benefits in terms of computational time and resources and the accuracy of the overset mesh approach are investigated.

Keywords: chimera mesh, computational accuracy, overset mesh, platooning vehicles

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Authors: Nayla El-Kork, Farah Korjieh, Ahmed Bentiba, Mahmoud Korek

Abstract:

Ab-initio calculations have been performed to investigate the spectroscopic constants for the diatomic compound BeF. Values of the internuclear distance Re, the harmonic frequency ωe, the rotational constants Be, the electronic transition energy with respect to the ground state Te, the eignvalues Ev, the abscissas of the turning points Rmin, Rmax, the rotational constants Bv and the centrifugal distortion constants Dv have been calculated for the molecule’s ground and excited electronic states. Results are in agreement with experimental data.

Keywords: spectroscopic constant, potential energy curve, diatomic molecule, spectral analysis

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Authors: Martin Mensinger, Marjolaine Pfaffinger, Matthias Haslbeck

Abstract:

The maintenance and expansion of the railway network represents a central task for transport planning in the future. In addition to the ultimate limit states, the aspects of resource conservation and sustainability are increasingly more necessary to include in the basic engineering. Therefore, as part of the AiF research project, ‘Integrated assessment of steel and composite railway bridges in accordance with sustainability criteria’, the entire lifecycle of engineering structures is involved in planning and evaluation, offering a way to optimize the design of steel bridges. In order to reduce the life cycle costs and increase the profitability of steel structures, it is particularly necessary to consider the demands on hanger connections resulting from fatigue. In order for accurate analysis, a number simulations were conducted as part of the research project on a finite element model of a reference bridge, which gives an indication of the internal forces of the individual structural components of a tied arch bridge, depending on the stress incurred by various types of trains. The calculations were carried out on a detailed FE-model, which allows an extraordinarily accurate modeling of the stiffness of all parts of the constructions as it is made up surface elements. The results point to a large impact of the formation of details on fatigue-related changes in stress, on the one hand, and on the other, they could depict construction-specific specifics over the course of adding stress. Comparative calculations with varied axle-stress distribution also provide information about the sensitivity of the results compared to the imposition of stress and axel distribution on the stress-resultant development. The calculated diagrams help to achieve an optimized hanger connection design through improved durability, which helps to reduce the maintenance costs of rail networks and to give practical application notes for the formation of details.

Keywords: fatigue, influence line, life cycle, tied arch bridge

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Authors: Zeynep Aytaç, Nuri Yücel

Abstract:

Today, as the need for high efficiency and fuel-efficient engines have increased, centrifugal compressor designs are expected to be high-efficient and have high-pressure ratios than ever. The present study represents a design methodology of centrifugal compressor placed in a mini jet engine for the design and off-design points with the utilization of computational fluid dynamics (CFD) and compares the performance characteristics at the mentioned two points. Although the compressor is expected to provide the required specifications at the design point, it is known that it is important for the design to deliver the required parameters at the off-design point also as it will not operate at the design point always. It was observed that the obtained mass flow rate, pressure ratio, and efficiency values are within the limits of the design specifications for the design and off-design points. Despite having different design inputs for the mentioned two points, they reveal similar flow characteristics in the general frame.

Keywords: centrifugal compressor, computational fluid dynamics, design point, off-design point

Procedia PDF Downloads 144