Search results for: molecular dynamics simulation.

Authors: Salma M. Wakil

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Advances in the field of genetics overwhelmed detecting large number of inherited disorders at the molecular level and directed to the development of innovative technologies. These innovations have led to gene sequencing, prenatal mutation detection, pre-implantation genetic diagnosis; population based carrier screening and genome wide analyses using microarrays. Microarrays are widely used in establishing clinical and diagnostic setup for genetic anomalies at a massive level, with the advent of cytoscan molecular karyotyping as a clinical utility card for detecting chromosomal aberrations with high coverage across the entire human genome. Unlike a regular karyotype that relies on the microscopic inspection of chromosomes, molecular karyotyping with cytoscan constructs virtual chromosomes based on the copy number analysis of DNA which improves its resolution by 100-fold. We have been investigating a large number of patients with Developmental Delay and Intellectual disability with this platform for establishing micro syndrome deletions and have detected number of novel CNV’s in the Arabian population with the clinical relevance.

Keywords: microarrays, molecular karyotyping, developmental delay, genetics

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Authors: Abdurrahim Bolukbasi, Hassan Athari, Dogan Ciloglu

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The modeling lung respiratory system which has complex anatomy and biophysics presents several challenges including tissue-driven flow patterns and wall motion. Also, the lung pulmonary system because of that they stretch and recoil with each breath, has not static walls and structures. The direct relationship between air flow and tissue motion in the lung structures naturally prefers an FSI simulation technique. Therefore, in order to toward the realistic simulation of pulmonary breathing mechanics the development of a coupled FSI computational model is an important step. A simple but physiologically-relevant three dimensional deep long geometry is designed and fluid-structure interaction (FSI) coupling technique is utilized for simulating the deformation of the lung parenchyma tissue which produces airflow fields. The real understanding of respiratory tissue system as a complex phenomenon have been investigated with respect to respiratory patterns, fluid dynamics and tissue visco-elasticity and tidal breathing period.

Keywords: lung deformation and mechanics; Tissue mechanics; Viscoelasticity; Fluid-structure interactions; ANSYS

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Authors: Markéta Gregušová, Vladimíra Schindlerová, Ivana Šajdlerová, Petr Mohyla, Jan Kedroň

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Company managers are always looking for more and more opportunities to succeed in today's fiercely competitive market. To maintain your place among the successful companies on the market today or to come up with a revolutionary business idea is much more difficult than before. Each new or improved method, tool, or approach that can improve the functioning of business processes or even of the entire system is worth checking and verification. The use of simulation in the design of manufacturing systems and their management in practice is one of the ways without increased risk, which makes it possible to find the optimal parameters of manufacturing processes and systems. The paper presents an example of use of simulation for solution of the bottleneck problem in the concrete company.

Keywords: practical applications, business processes, systems, simulation

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Authors: U. P. L. Wijayarathne, K. C. Wasalathilake

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This work presents the modelling and simulation of saponification of ethyl acetate in the presence of sodium hydroxide in a plug flow reactor using Aspen Plus simulation software. Plug flow reactors are widely used in the industry due to the non-mixing property. The use of plug flow reactors becomes significant when there is a need for continuous large scale reaction or fast reaction. Plug flow reactors have a high volumetric unit conversion as the occurrence for side reactions is minimum. In this research Aspen Plus V8.0 has been successfully used to simulate the plug flow reactor. In order to simulate the process as accurately as possible HYSYS Peng-Robinson EOS package was used as the property method. The results obtained from the simulation were verified by the experiment carried out in the EDIBON plug flow reactor module. The correlation coefficient (r2) was 0.98 and it proved that simulation results satisfactorily fit for the experimental model. The developed model can be used as a guide for understanding the reaction kinetics of a plug flow reactor.

Keywords: aspen plus, modelling, plug flow reactor, simulation

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Authors: Kartik Gupta, Umar Khan, Mayur Parab, Dhiraj Chaudhari, Afzal Ansari

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The report focuses on the study related to the Design and Simulation of a stabilator (an all-movable horizontal stabilizer) for a fixed-wing aircraft. The project involves the development of a computerized direct optimization procedure for designing an aircraft all-movable stabilator. This procedure evaluates various design variables to synthesize an optimal stabilator that meets specific requirements, including performance, control, stability, strength, and flutter velocity constraints. The work signifies the CFD (Computational Fluid Dynamics) analysis of the airfoils used in the stabilator along with the CFD analysis of the Stabilizer and Stabilator of an aircraft named Thorp- T18 in software like XFLR5 and ANSYS-Fluent. A comparative analysis between a Stabilizer and Stabilator of equal surface area and under the same environmental conditions was done, and the percentage of drag reduced by the Stabilator for the same amount of lift generated as the Stabilizer was also calculated lastly, Wind tunnel testing was performed on a scale down model of the Stabilizer and Stabilator and the results of the Wind tunnel testing were compared with the results of CFD.

Keywords: wind tunnel testing, CFD, stabilizer, stabilator

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Authors: Thomas Trouton, Sebastian Tanner, Manvir Sandher

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The use of simulation in undergraduate and postgraduate medical curricula is ever-growing, is a useful addition to the traditional apprenticeship model of learning within medical education, and better prepares graduates for the team-based approach to healthcare seen in real-life clinical practice. As a learning tool, however, undergraduate medical students often have little understanding of the theory behind the use of medical simulation and have little experience in planning and delivering their own simulated teaching sessions. We designed and implemented a student-selected component (SSC) as part of the undergraduate medical curriculum at the University of Buckingham Medical School to introduce students to the concepts behind the use of medical simulation in education and allow them to plan and deliver their own simulated medical scenario to their peers. The SSC took place over a 2-week period in the 3rd year of the undergraduate course. There was a mix of lectures, seminars and interactive group work sessions, as well as hands-on experience in the simulation suite, to introduce key concepts related to medical simulation, including technical considerations in simulation, human factors, debriefing and troubleshooting scenarios. We evaluated the success of our SSC using “Net Promotor Scores” (NPS) to assess students’ confidence in planning and facilitating a simulation-based teaching session, as well as leading a debrief session. In all three domains, we showed an increase in the confidence of the students. We also showed an increase in confidence in the management of common medical emergencies as a result of the SSC. Overall, the students who chose our SSC had the opportunity to learn new skills in medical education, with a particular focus on the use of simulation-based teaching, and feedback highlighted that a number of students would take these skills forward in their own practice. We demonstrated an increase in confidence in several domains related to the use of medical simulation in education and have hopefully inspired a new generation of medical educators.

Keywords: simulation, SSC, teaching, medical students

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Authors: Walid Hassairi, Moncef Bousselmi, Mohamed Abid

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Functional verification is a major part of today’s system design task. Several approaches are available for verification on a high abstraction level, where designs are often modeled using MATLAB/Simulink. However, different approaches are a barrier to a unified verification flow. In this paper, we propose a co-simulation interface between SystemC and MATLAB and Simulink to enable functional verification of multi-abstraction levels designs. The resulting verification flow is tested on JPEG compression algorithm. The required synchronization of both simulation environments, as well as data type conversion is solved using the proposed co-simulation flow. We divided into two encoder jpeg parts. First implemented in SystemC which is the DCT is representing the HW part. Second, consisted of quantization and entropy encoding which is implemented in Matlab is the SW part. For communication and synchronization between these two parts we use S-Function and engine in Simulink matlab. With this research premise, this study introduces a new implementation of a Hardware SystemC of DCT. We compare the result of our simulation compared to SW / SW. We observe a reduction in simulation time you have 88.15% in JPEG and the design efficiency of the supply design is 90% in SDR.

Keywords: hardware/software, co-design, co-simulation, systemc, matlab, s-function, communication, synchronization

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Authors: He Chao, Zhang Lei, Liu Ran, Li Ang

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Temperature regulating system by gaseous nitrogen is of importance to the space environment simulator, which keep the shrouds in the temperature range from -150℃ to +150℃. Liquid nitrogen spray equipment is one of the most critical parts in the temperature regulating system by gaseous nitrogen. Y type jet atomizer and internal mixing atomizer of the liquid nitrogen spray equipment are studied in this paper, 2D/3D atomizer model was established and grid division was conducted respectively by the software of Catia and ICEM. Based on the above preparation, numerical simulation on the spraying process of the atomizer by FLUENT is performed. Using air and water as the medium, comparison between the tests and numerical simulation was conducted and the results of two ways match well. Hence, it can be conclude that this atomizer model can be applied in the numerical simulation of liquid nitrogen spray equipment.

Keywords: space environmental simulator, liquid nitrogen spray, Y type jet atomizer, internal mixing atomizer, numerical simulation, fluent

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Authors: Farhan E Shafrin, Khandaker Shabbir Ahmed

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Natural ventilation strategies continue to be a key alternative to costly mechanical ventilation systems, especially in healthcare facilities, due to increasing energy issues in developing countries, including Bangladesh. Besides, overcrowding and insufficient ventilation strategies remain significant causes of thermal discomfort and hospital infection in Bangladesh. With the proper location of inlet and outlet windows, uniform flow is possible in the occupancy area to achieve thermal comfort. It also determines the airflow pattern of the ward that decreases the movement of the contaminated air. This paper aims to establish a relationship between the location of the windows and the thermal comfort of the occupants in a naturally ventilated hospital ward. It defines the openings and ventilation variables that are interrelated in a way that enhances or limits the health and thermal comfort of occupants. The study conducts a full-scale experiment in one of the naturally ventilated wards in a primary health care hospital in Manikganj, Dhaka. CFD simulation is used to explore the performance of various opening positions in ventilation efficiency and thermal comfort in the study area. The results indicate that the opening located in the hospital ward has a significant impact on the thermal comfort of the occupants and the airflow pattern inside the ward. The findings can contribute to design the naturally ventilated hospital wards by identifying and predicting future solutions when it comes to relationships with the occupants' thermal comforts.

Keywords: CFD simulation, hospital ward, natural ventilation, thermal comfort, window location

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Authors: Afsheen Aman, Shah Ali Ul Qader

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Dextransucrase [EC 2.4.1.5] is a glucosyltransferase that catalysis the biosynthesis of a natural biopolymer called dextran. It can catalyze the transfer of D-glucopyranosyl residues from sucrose to the main chain of dextran. This unique biopolymer has multiple applications in several industries and the key utilization of dextran lies on its molecular weight and the type of branching. Extracellular dextransucrase from Leuconostoc mesenteroides is most extensively studied and characterized. Limited data is available regarding cell-bound or intracellular dextransucrase and on the characterization of dextran produced by in-vitro reaction of intracellular dextransucrase. L. mesenteroides AA1 is reported to produce extracellular dextransucrase that catalyzes biosynthesis of a high molecular weight dextran with only α-(1→6) linkage. Current study deals with the characterization of an intracellular dextransucrase and in vitro biosynthesis of low molecular weight dextran from L. mesenteroides AA1. Intracellular dextransucrase was extracted from cytoplasm and purified to homogeneity for characterization. Kinetic constants, molecular weight and N-terminal sequence analysis of intracellular dextransucrase reveal unique variation with previously reported extracellular dextransucrase from the same strain. In vitro synthesized biopolymer was characterized using NMR spectroscopic techniques. Intracellular dextransucrase exhibited Vmax and Km values of 130.8 DSU ml-1 hr-1 and 221.3 mM, respectively. Optimum catalytic activity was detected at 35°C in 0.15 M citrate phosphate buffer (pH-5.5) in 05 minutes. Molecular mass of purified intracellular dextransucrase is approximately 220.0 kDa on SDS-PAGE. N-terminal sequence of the intracellular enzyme is: GLPGYFGVN that showed no homology with previously reported sequence for the extracellular dextransucrase. This intracellular dextransucrase is capable of in vitro synthesis of dextran under specific conditions. This intracellular dextransucrase is capable of in vitro synthesis of dextran under specific conditions and this biopolymer can be hydrolyzed into different molecular weight fractions for various applications.

Keywords: characterization, dextran, dextransucrase, leuconostoc mesenteroides

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Authors: Thulodin Mat Lazim, Aminuddin Saat, Ammar Fakhir Abdulwahid, Zaid Sattar Kareem

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Film cooling is one of the cooling systems investigated for the application to gas turbine blades. Gas turbines use film cooling in addition to turbulence internal cooling to protect the blades outer surface from hot gases. The present study concentrates on the numerical investigation of film cooling performance for a row of twisted cylindrical holes in modern turbine blade. The adiabatic film effectiveness and the heat transfer coefficient are determined numerical on a flat plate downstream of a row of inclined different cross section area hole exit by using Computational Fluid Dynamics (CFD). The swirling motion of the film coolant was induced the twisted angle of film cooling holes, which inclined an angle of α toward the vertical direction and surface of blade turbine. The holes angle α of the impingement mainstream was changed from 90°, 65°, 45°, 30° and 20°. The film cooling effectiveness on surface of blade turbine wall was measured by using 3D Computational Fluid Dynamics (CFD). Results showed that the effectiveness of rectangular twisted hole has the effectiveness among other cross section area of the hole at blowing ratio (0.5, 1, 1.5 and 2).

Keywords: turbine blade cooling, film cooling, geometry shape of hole, turbulent flow

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Authors: K. Noah, F.-S. Lien

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In Computational Fluid Dynamics (CFD), there are a variety of numerical methods, of which some depend on macroscopic model representatives. These models can be solved by finite-volume, finite-element or finite-difference methods on a microscopic description. However, the lattice Boltzmann method (LBM) is considered to be a mesoscopic particle method, with its scale lying between the macroscopic and microscopic scales. The LBM works well for solving incompressible flow problems, but certain limitations arise from solving compressible flows, particularly at high Mach numbers. An improved lattice Boltzmann model for compressible flow problems is presented in this research study. A higher-order Taylor series expansion of the Maxwell equilibrium distribution function is used to overcome limitations in LBM when solving high-Mach-number flows. Large eddy simulation (LES) is implemented in LBM to simulate turbulent jet flows. The results have been validated with available experimental data for turbulent compressible free jet flow at subsonic speeds.

Keywords: compressible lattice Boltzmann method, multiple relaxation times, large eddy simulation, turbulent jet flows

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Authors: Galu Papy Yuma

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This paper presents a new dynamic simulation of a power system consisting of four machines equipped with the Generalized Unified Power Flow Controller (GUPFC) to improve power system stability. The dynamic simulation of the GUPFC consists of one shunt converter and two series converters based on voltage source converter, and DC link capacitor installed in the power system. MATLAB/Simulink is used to arrange the dynamic simulation of the GUPFC, where the power system is simulated in order to investigate the impact of the controller on power system oscillation damping and to show the simulation program reliability. The Improved Chaotic- Harmony Search (IC-HS) Algorithm is used to provide the parameter controller in order to lead-lag compensation design. The results obtained by simulation show that the power system with four machines is suitable for stability analysis. The use of GUPFC and IC-HS Algorithm provides the excellent capability in fast damping of power system oscillations and improve greatly the dynamic stability of the power system.

Keywords: GUPFC, IC-HS algorithm, Matlab/Simulink, damping oscillation

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Authors: Y. T. Ku, S. W. Chen, J. R. Wang, C. Shih, Y. F. Chang

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In order to respond the policy decision of non-nuclear homes, Tai Power Company (TPC) will provide the decommissioning project of Kuosheng Nuclear power plant (KSNPP) to meet the regulatory requirement in near future. In this study, the computational fluid dynamics (CFD) methodology has been employed to develop a flow prediction model for boiling water reactor (BWR) with upper pool under decommissioning stage. The model can be utilized to investigate the flow behavior as the vessel combined with upper pool and continuity cooling system. At normal operating condition, different parameters are obtained for the full fluid area, including velocity, mass flow, and mixing phenomenon in the reactor pressure vessel (RPV) and upper pool. Through the efforts of the study, an integrated simulation model will be developed for flow field analysis of decommissioning KSNPP under normal operating condition. It can be expected that a basis result for future analysis application of TPC can be provide from this study.

Keywords: CFD, BWR, decommissioning, upper pool

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Authors: Behnaz Jamshidi, Seyed Hassan Hashemabadi

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The main objective of this study is to investigate on pigging operation of two phase flow pipeline and compare the empirical and simulation results for 108 km long , 0.7934 mm (32 inches) diameter sea line of "Phase 1 South Pars Gas Complex", located in south of Iran. The pigging time, pig velocity, the amount of slug and slug catcher pressure were calculated and monitored closely as the key parameters. Simulation was done by "OLGA" dynamic simulation software and obtained results were compared and validated with empirical data in real operation. The relative errors between empirical data and simulation of the process were 3 % and 9 % for pigging time and accumulated slug volume respectively. Simulated pig velocity and changes of slug catcher pressure were consistent with real values, too. It was also found the slug catcher and condensate stabilization units have been adequately sized for gas-liquid separation and handle the slug batch during transient conditions such as pigging and start up.

Keywords: sea line, pigging, slug catcher, two-phase flow, dynamic simulation

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Authors: Sadman Durlov, Aditya Ganesh-Ram, Hamidreza Hekmatjou, Md Najmus Salehin, Nora Shayesteh Ameri

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In the field of additive manufacturing, tungsten stands out for its exceptional resistance to high temperatures, making it an ideal candidate for use in extreme conditions. However, its inherent brittleness and vulnerability to thermal cracking pose significant challenges to its manufacturability. This study explores the microstructural evolution of tungsten processed through layer-wise rolling in laser powder bed fusion additive manufacturing, utilizing a comprehensive approach that combines advanced simulation techniques with empirical research. We aim to uncover the complex processes of plastic deformation and microstructural transformations, with a particular focus on the dynamics of grain size, boundary evolution, and phase distribution. Our methodology employs a combination of simulation and experimental data, allowing for a detailed comparison that elucidates the key mechanisms influencing microstructural alterations during the rolling process. This approach facilitates a deeper understanding of the material's behavior under additive manufacturing conditions, specifically in terms of deformation and recrystallization. The insights derived from this research not only deepen our theoretical knowledge but also provide actionable strategies for refining manufacturing parameters to improve the tungsten components' mechanical properties and functional performance. By integrating simulation with practical experimentation, this study significantly enhances the field of materials science, offering a robust framework for the development of durable materials suited for challenging operational environments. Our findings pave the way for optimizing additive manufacturing techniques and expanding the use of tungsten across various demanding sectors.

Keywords: additive manufacturing, layer wise rolling, refractory materials, in-situ microstructure modifications

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Authors: Jie Ji, Jing Xu, Yuehong Zhuang, Xiangqing Kang, Ying Qian, Ping Zhou, Di Xue

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Background: In 2014, there were 28,341 health professionals in Pudong new area of Shanghai and the number per 1000 population was 5.199, 55.55% higher than that in 2006. But it was always less than the average number of health professionals per 1000 population in Shanghai from 2006 to 2014. Therefore, allocation planning for the health professionals in Pudong new area has become a high priority task in order to meet the future demands of health care. In this study, we constructed an objective-based system dynamics model to forecast the number of health professionals in Pudong new area of Shanghai in 2020. Methods: We collected the data from health statistics reports and previous survey of human resources in Pudong new area of Shanghai. Nine experts, who were from health administrative departments, public hospitals and community health service centers, were consulted to estimate the current and future status of nine variables used in the system dynamics model. Based on the objective of the number of health professionals per 1000 population (8.0) in Shanghai for 2020, the system dynamics model for health professionals in Pudong new area of Shanghai was constructed to forecast the number of health professionals needed in Pudong new area in 2020. Results: The system dynamics model for health professionals in Pudong new area of Shanghai was constructed. The model forecasted that there will be 37,330 health professionals (6.433 per 1000 population) in 2020. If the success rate of health professional recruitment changed from 20% to 70%, the number of health professionals per 1000 population would be changed from 5.269 to 6.919. If this rate changed from 20% to 70% and the success rate of building new beds changed from 5% to 30% at the same time, the number of health professionals per 1000 population would be changed from 5.269 to 6.923. Conclusions: The system dynamics model could be used to simulate and forecast the health professionals. But, if there were no significant changes in health policies and management system, the number of health professionals per 1000 population would not reach the objectives in Pudong new area in 2020.

Keywords: allocation planning, forecast, health professional, system dynamics

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Authors: Pawan S. Nagda, Purnank S. Bhatt, Mit K. Shah

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Earing defect in drawing process is highly undesirable not only because it adds on an additional trimming operation but also because the uneven material flow demands extra care. The objective of this work is to study the earing problem in the Deep Drawing of circular cup and to optimize the blank shape to reduce the earing. A finite element model is developed for 3-D numerical simulation of cup forming process in ABAQUS. Extra-deep-drawing (EDD) steel sheet has been used for simulation. Properties and tool design parameters were used as input for simulation. Earing was observed in the simulated cup and it was measured at various angles with respect to rolling direction. To reduce the earing defect initial blank shape was modified with the help of anisotropy coefficient. Modified blanks showed notable reduction in earing.

Keywords: anisotropy, deep drawing, earing, finite element simulation

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Authors: Yuhang Wang, Jorg Schluter, Sergiy Shelyag

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The high cost associated with high-resolution computational fluid dynamics (CFD) is one of the main challenges that inhibit the design, development, and optimisation of new combustion systems adapted for renewable fuels. In this study, we propose a physics-guided CNN-based model to predict turbulence evolution and mixing without requiring a traditional CFD solver. The model architecture is built upon U-Net and the inception module, while a physics-guided loss function is designed by introducing two additional physical constraints to allow for the conservation of both mass and pressure over the entire predicted flow fields. Then, the model is trained on the Large Eddy Simulation (LES) results of a natural turbulent mixing layer with two different Reynolds number cases (Re = 3000 and 30000). As a result, the model prediction shows an excellent agreement with the corresponding CFD solutions in terms of both spatial distributions and temporal evolution of turbulent mixing. Such promising model prediction performance opens up the possibilities of doing accurate high-resolution manifold-based combustion simulations at a low computational cost for accelerating the iterative design process of new combustion systems.

Keywords: computational fluid dynamics, turbulence, machine learning, combustion modelling

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Authors: Dhruv Mehta, Alexander van Zuijlen, Hester Bijl

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Large Eddy Simulation (LES) numerically resolves the large energy-containing eddies of a turbulent flow, while modelling the small dissipative eddies. On a wind farm, these large scales carry the energy wind turbines extracts and are also responsible for transporting the turbines’ wakes, which may interact with downstream turbines and certainly with the atmospheric boundary layer (ABL). In this situation, it is important to conserve the energy that these wake’s carry and which could be altered artificially through numerical dissipation brought about by the schemes used for the spatial discretisation and temporal integration. Numerical dissipation has been reported to cause the premature recovery of turbine wakes, leading to an over prediction in the power produced by wind farms.An energy-conserving scheme is free from numerical dissipation and ensures that the energy of the wakes is increased or decreased only by the action of molecular viscosity or the action of wind turbines (body forces). The aim is to create an LES package with energy-conserving schemes to simulate wind turbine wakes correctly to gain insight into power-production, wake meandering etc. Such knowledge will be useful in designing more efficient wind farms with minimal wake interaction, which if unchecked could lead to major losses in energy production per unit area of the wind farm. For their research, the authors intend to use the Energy-Conserving Navier-Stokes code developed by the Energy Research Centre of the Netherlands.

Keywords: energy-conserving schemes, modelling turbulence, Large Eddy Simulation, atmospheric boundary layer

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Authors: Dejin Chen, Bin Lin, Xiaohui LI, Haobin Tian

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In order to acquire stable impact performance of cover, the factors influencing the impact force of the cover were analyzed and researched. The influence of impact factors such as impact velocity, impact weight and fillet radius of warhead was studied by Orthogonal experiment. Through the range analysis and numerical simulation, the results show that the impact velocity has significant influences on impact force of cover. The impact force decreases with the increase of impact velocity and impact weight. The test results are similar to the numerical simulation. The cover broke up into four parts along the groove.

Keywords: fragile cover, numerical simulation, impact force, epoxy foam

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Authors: Ariesny Vera, Rodrigo Montecinos

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The rare-earth elements (REEs) or rare-earth metals (REMs), correspond to seventeen chemical elements composed by the fifteen lanthanoids, as well as scandium and yttrium. Lanthanoids corresponds to lanthanum and the f-block elements, from cerium to lutetium. Scandium and yttrium are considered rare-earth elements because they have ionic radii similar to the lighter f-block elements. These elements were called rare earths because they are simply more difficult to extract and separate individually than the most metals and, generally, they do not accumulate in minerals, they are rarely found in easily mined ores and are often unfavorably distributed in common ores/minerals. REEs show unique chemical and physical properties, in comparison to the other metals in the periodic table. Nowadays, these physicochemical properties are utilized in a wide range of synthetic, catalytic, electronic, medicinal, and military applications. Because of their applications, the global demand for rare earth metals is becoming progressively more important in the transition to a self-sustaining society and greener economy. However, due to the difficult separation between lanthanoid ions, the high cost and pollution of these processes, the scientists search the development of a method that combines selectivity and quantitative separation of lanthanoids from the leaching liquor, while being more economical and environmentally friendly processes. This motivation has favored the design and development of more efficient and environmentally friendly cation extractors with the incorporation of compounds as ionic liquids, membrane inclusion polymers (PIM) and supramolecular systems. Supramolecular chemistry focuses on the development of host-guest systems, in which a host molecule can recognize and bind a certain guest molecule or ion. Normally, the formation of a host-guest complex involves non-covalent interactions Additionally, host-guest interactions can be influenced among others effects by the structural nature of host and guests. The different macrocyclic hosts for lanthanoid species that have been studied are crown ethers, cyclodextrins, cucurbituryls, calixarenes and pillararenes.Among all the factors that can influence and affect lanthanoid (III) coordination, perhaps the most basic of them is the systematic control using macrocyclic substituents that promote a selective coordination. In this sense, macrocycles pillar[n]arenes (P[n]As) present a relatively easy functionalization and they have more π-rich cavity than other host molecules. This gives to P[n]As a negative electrostatic potential in the cavity which would be responsible for the selectivity of these compounds towards cations. Furthermore, the cavity size, the linker, and the functional groups of the polar headgroups could be modified in order to control the association of lanthanoid cations. In this sense, different P[n]As systems, specifically derivatives of the pentamer P[5]A functionalized with amide, amine, phosphate and sulfate derivatives, have been designed in terms of experimental synthesis and molecular dynamics, and the interaction between these P[5]As and some lanthanoid ions such as La³+, Eu³+ and Lu³+ has been studied by physicochemical characterization by 1H-NMR, ITC and fluorescence in the case of Eu³+ systems. The molecular dynamics study of these systems was developed in hexane as solvent, also taking into account the lanthanoid ions mentioned above, and the respective comparison studies between the different ions.

Keywords: lanthanoids, macrocycles, pillar[n]arenes, rare-earth metal extraction, supramolecular chemistry, supramolecular complexes.

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Authors: Chunye Gong, Ming Tie, Jie Liu, Weimin Bao, Xinbiao Gan, Shengguo Li, Bo Yang, Xuguang Chen, Tiaojie Xiao, Yang Sun

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Large-scale CFD simulation relies on high-performance parallel computing, and the load balance is the key role which affects the parallel efficiency. This paper focuses on the load-balancing problem of parallel CFD simulation with structured mesh. A mathematical model for this load-balancing problem is presented. The genetic algorithm, fitness computing, two-level code are designed. Optimal selector, robust operator, and local optimization operator are designed. The properties of the presented genetic algorithm are discussed in-depth. The effects of optimal selector, robust operator, and local optimization operator are proved by experiments. The experimental results of different test sets, DLR-F4, and aircraft design applications show the presented load-balancing algorithm is robust, quickly converged, and is useful in real engineering problems.

Keywords: genetic algorithm, load-balancing algorithm, optimal variation, local optimization

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Authors: Aniruddha Joshi

Abstract:

This paper discusses a simulation study of automated sand casting production system. Therefore, the first aims of this study is development of automated sand casting process model and analyze this model with a simulation software Witness. Production methodology aims to improve overall productivity through elimination of wastes and that leads to improve quality. Integration of automation with Simulation is beneficial to identify the obstacles in implementation and to take appropriate options to implement successfully. For this integration, there are different Simulation Software’s. To study this integration, with the help of “WITNESS” Simulation Software the model is created. This model is based on literature review. The input parameters are Setup Time, Number of machines, cycle time and output parameter is number of castings, avg, and time and percentage usage of machines. Obtained results are used for Statistical Analysis. This analysis concludes the optimal solution to get maximum output.

Keywords: automated sand casting production system, simulation, WITNESS software, performance evaluation

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Authors: Rahul Paliwal, Gulshan Maheshwari, Anant S. Jhaveri, Channamallikarjun S. Mathpati

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Large pumping facility is the necessary requirement of the cooling water systems for power plants, process and manufacturing facilities, flood control and water or waste water treatment plant. With a large capacity of few hundred to 50,000 m3/hr, cares must be taken to ensure the uniform flow to the pump to limit vibration, flow induced cavitation and performance problems due to formation of air entrained vortex and swirl flow. Successful prediction of these phenomena requires numerical method and turbulence model to characterize the dynamics of these flows. In the past years, single phase shear stress transport (SST) Reynolds averaged Navier Stokes Models (like k-ε, k-ω and RSM) were used to predict the behavior of flow. Literature study showed that two phase model will be more accurate over single phase model. In this paper, a 3D geometries simulated using detached eddy simulation (LES) is used to predict the behavior of the fluid and the results are compared with experimental results. Effect of different grid structure and boundary condition is also studied. It is observed that two phase flow model can more accurately predict the mean flow and turbulence statistics compared to the steady SST model. These validate model will be used for further analysis of vortex structure in lab scale model to generate their frequency-plot and intensity at different location in the set-up. This study will help in minimizing the ill effect of vortex on pump performance.

Keywords: grid structure, pump intake, simulation, vibration, vortex

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Authors: Xi Gu, Guan Heng Yeoh, Victoria Timchenko

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In the current work, a three-dimensional geometry of a 75% stenosed blood vessel is analysed. Large eddy simulation (LES) with the help of a dynamic subgrid scale Smagorinsky model is applied to model the turbulent pulsatile flow. The geometry, the transmural pressure and the properties of the blood and the elastic boundary were based on clinical measurement data. For the flexible wall model, a thin solid region is constructed around the 75% stenosed blood vessel. The deformation of this solid region was modelled as a deforming boundary to reduce the computational cost of the solid model. Fluid-structure interaction is realised via a two-way coupling between the blood flow modelled via LES and the deforming vessel. The information of the flow pressure and the wall motion was exchanged continually during the cycle by an arbitrary lagrangian-eulerian method. The boundary condition of current time step depended on previous solutions. The fluctuation of the velocity in the post-stenotic region was analysed in the study. The axial velocity at normalised position Z=0.5 shows a negative value near the vessel wall. The displacement of the elastic boundary was concerned in this study. In particular, the wall displacement at the systole and the diastole were compared. The negative displacement at the stenosis indicates a collapse at the maximum velocity and the deceleration phase.

Keywords: Large Eddy Simulation, Fluid Structural Interaction, constricted artery, Computational Fluid Dynamics

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Authors: Arif Ali, Divya Raj Sapkota

Abstract:

In this paper, we explain gravitational attraction as the consequence of the dynamics of four-dimensional bodies and the consequent distortion of space. This approach provides an alternative direction to understand various physical phenomena based on the existence of the fourth spatial dimension. For this interpretation, we formulate the acceleration due to gravity and orbital velocity based on the accelerating expansion of three-dimensional symmetric bodies. It is also shown how distortion in space caused by the dynamics of four-dimensional bodies counterbalances the effect of expansion. We find that the motion of four-dimensional bodies through four-dimensional space leads to gravitational attraction, and the expansion of bodies leads to surface gravity. Thus, dynamics in the fourth spatial dimension provide an alternative explanation to gravity.

Keywords: dimensions, four, gravity, voluceleration

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Authors: Gerardo Arias, Richard Wall, Jamie Stevens

Abstract:

Lucilia bufonivora Moniez, is an obligate parasite of toads and frogs widely distributed in Europe. Its sister taxon Lucilia silvarum Meigen behaves mainly as a carrion breeder in Europe, however it has been reported as a facultative parasite of amphibians. These two closely related species are morphologically almost identical, which has led to misidentification, and in fact, it has been suggested that the amphibian myiasis cases by L. silvarum reported in Europe should be attributed to L. bufonivora. Both species remain poorly studied and their taxonomic relationships are still unclear. The identification of the larval specimens involved in amphibian myiasis with molecular tools and phylogenetic analysis of these two closely related species may resolve this problem. In this work seventeen unidentified larval specimens extracted from toad myiasis cases of the UK, the Netherlands and Switzerland were obtained, their COX1 (mtDNA) and EF1-α (Nuclear DNA) gene regions were amplified and then sequenced. The 17 larval samples were identified with both molecular markers as L. bufonivora. Phylogenetic analysis was carried out with 10 other blowfly species, including L. silvarum samples from the UK and USA. Bayesian Inference trees of COX1 and a combined-gene dataset suggested that L. silvarum and L. bufonivora are separate sister species. However, the nuclear gene EF1-α does not appear to resolve their relationships, suggesting that the rates of evolution of the mtDNA are much faster than those of the nuclear DNA. This work provides the molecular evidence for successful identification of L. bufonivora and a molecular analysis of the populations of this obligate parasite from different locations across Europe. The relationships with L. silvarum are discussed.

Keywords: calliphoridae, molecular evolution, myiasis, obligate parasitism

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Authors: Masoud Safdari, Jacob Fish

Abstract:

Despite vast amount of existing theoretical knowledge, the implementation of a universal multiscale modeling, analysis, and simulation software framework remains challenging. Existing multiscale software and solutions are often domain-specific, closed-source and mandate a high-level of experience and skills in both multiscale analysis and programming. Furthermore, tools currently existing for Atomistic-to-Continuum (AtC) multiscaling are developed with the assumptions such as accessibility of high-performance computing facilities to the users. These issues mentioned plus many other challenges have reduced the adoption of multiscale in academia and especially industry. In the current work, we introduce Multiscale Hub (MsHub), an effort towards making AtC more accessible through cloud services. As a joint effort between academia and industry, MsHub provides a universal web-enabled framework for practical multiscaling. Developed on top of universally acclaimed scientific programming language Python, the package currently provides an open-source, comprehensive, easy-to-use framework for AtC coupling. MsHub offers an easy to use interface to prominent molecular dynamics and multiphysics continuum mechanics packages such as LAMMPS and MFEM (a free, lightweight, scalable C++ library for finite element methods). In this work, we first report on the design philosophy of MsHub, challenges identified and issues faced regarding its implementation. MsHub takes the advantage of a comprehensive set of tools and algorithms developed for AtC that can be used for a variety of governing physics. We then briefly report key AtC algorithms implemented in MsHub. Finally, we conclude with a few examples illustrating the capabilities of the package and its future directions.

Keywords: atomistic, continuum, coupling, multiscale

Procedia PDF Downloads 160

Authors: Sidi Mohamed Mesli, Mohamed Habchi, Arslane Boudghene Stambouli, Rafik Benallal

Abstract:

The BaMnMF7 (M=Fe,V, transition metal fluoride glass, assuming isomorphous replacement) have been structurally studied through the simultaneous simulation of their neutron diffraction patterns by reverse Monte Carlo (RMC) and by the Hybrid Reverse Monte Carlo (HRMC) analysis. This last is applied to remedy the problem of the artificial satellite peaks that appear in the partial pair distribution functions (PDFs) by the RMC simulation. The HRMC simulation is an extension of the RMC algorithm, which introduces an energy penalty term (potential) in acceptance criteria. The idea of this work is to apply the Buckingham potential at the title glass by ignoring the van der Waals terms, in order to make a fit of the partial pair distribution functions and give the most possible realistic features. When displaying the partial PDFs, we suggest that the Buckingham potential is useful to describe average correlations especially in similar interactions.

Keywords: fluoride glasses, RMC simulation, hybrid RMC simulation, Buckingham potential, partial pair distribution functions

Procedia PDF Downloads 484