Search results for: CFD numerical simulations

Authors: Khyamling Parane, B. M. Prabhu Prasad, Basavaraj Talawar

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Fast simulations are critical in reducing time to market in CMPs and SoCs. Several simulators have been used to evaluate the performance and power consumed by Network-on-Chips. Researchers and designers rely upon these simulators for design space exploration of NoC architectures. Our experiments show that simulating large NoC topologies take hours to several days for completion. To speed up the simulations, it is necessary to investigate and optimize the hotspots in simulator source code. Among several simulators available, we choose Booksim2.0, as it is being extensively used in the NoC community. In this paper, we analyze the cache and memory system behaviour of Booksim2.0 to accurately monitor input dependent performance bottlenecks. Our measurements show that cache and memory usage patterns vary widely based on the input parameters given to Booksim2.0. Based on these measurements, the cache configuration having least misses has been identified. To further reduce the cache misses, we use software optimization techniques such as removal of unused functions, loop interchanging and replacing post-increment operator with pre-increment operator for non-primitive data types. The cache misses were reduced by 18.52%, 5.34% and 3.91% by employing above technology respectively. We also employ thread parallelization and vectorization to improve the overall performance of Booksim2.0. The OpenMP programming model and SIMD are used for parallelizing and vectorizing the more time-consuming portions of Booksim2.0. Speedups of 2.93x and 3.97x were observed for the Mesh topology with 30 × 30 network size by employing thread parallelization and vectorization respectively.

Keywords: cache behaviour, network-on-chip, performance profiling, vectorization

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Authors: N. Gigauri, A. Surmava, L. Intskirveli, V. Kukhalashvili, S. Mdivani

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The subject of our study is atmospheric air pollution with numerical modeling. In the presented article, as the object of research, there is chosen city Tbilisi, the capital of Georgia, with a population of one and a half million and a difficult terrain. The main source of pollution in Tbilisi is currently vehicles and construction dust. The concentrations of dust and PM (Particulate Matter) were determined in the air of Tbilisi and in its vicinity. There are estimated their monthly maximum, minimum, and average concentrations. Processes of dust propagation in the atmosphere of the city and its surrounding territory are modelled using a 3D regional model of atmospheric processes and an admixture transfer-diffusion equation. There were taken figures of distribution of the polluted cloud and dust concentrations in different areas of the city at different heights and at different time intervals with the background stationary westward and eastward wind. It is accepted that the difficult terrain and mountain-bar circulation affect the deformation of the cloud and its spread, there are determined time periods when the dust concentration in the city is greater than MAC (Maximum Allowable Concentration, MAC=0.5 mg/m³).

Keywords: air pollution, dust, numerical modeling, PM-particles

Procedia PDF Downloads 118

Authors: Rishindra M. Sarviya, Ashish Agrawal

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Solar energy is available abundantly in the world, but it is not continuous and its intensity also varies with time. Due to above reason the acceptability and reliability of solar based thermal system is lower than conventional systems. A properly designed heat storage system increases the reliability of solar thermal systems by bridging the gap between the energy demand and availability. In the present work, two dimensional numerical simulation of the melting of heat storage material is presented in the horizontal annulus of double pipe latent heat storage system. Longitudinal fins were used as a thermal conductivity enhancement. Paraffin wax was used as a heat-storage or phase change material (PCM). Constant wall temperature is applied to heat transfer tube. Presented two-dimensional numerical analysis shows the movement of melting front in the finned cylindrical annulus for analyzing the thermal behavior of the system during melting.

Keywords: latent heat, numerical study, phase change material, solar energy

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Authors: Juhi Kaushik, Abhishek Agarwal, Manoj Sarda, Vatsal Sanjay, Arup Kumar Das

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Fire accidents in trains bring huge disaster to human life and property. Evacuation becomes a major challenge in such incidents owing to confined spaces, large passenger density and trains moving at high speeds. The pantry car in Indian Railways trains carry inflammable materials like cooking fuel and LPG and electrical fittings. The pantry car is therefore highly susceptible to fire accidents. Numerical simulations have been done in a pantry car of Indian locomotive train using computational fluid dynamics based software. Different scenarios of a fire outbreak have been explored by varying Heat Release Rate per Unit Area (HRRPUA) of the fire source, introduction of exhaust in the cooking area, and taking a case of an air conditioned pantry car. Temporal statures of flame and soot have been obtained for each scenario and differences have been studied and reported. Inputs from this study can be used to assess casualties in fire accidents in locomotive trains and development of smoke control/detection systems in Indian trains.

Keywords: fire propagation, flame contour, pantry fire, soot flow

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Authors: Anastasios Georgoulas, Manolia Andredaki, Marco Marengo

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The present paper investigates the hydrodynamics and heat transfer characteristics of slug-plug flows under saturated flow boiling conditions within circular micro-channels. Numerical simulations are carried out, using an enhanced version of the open-source CFD-based solver ‘interFoam’ of OpenFOAM CFD Toolbox. The proposed user-defined solver is based in the Volume Of Fluid (VOF) method for interface advection, and the mentioned enhancements include the implementation of a smoothing process for spurious current reduction, the coupling with heat transfer and phase change as well as the incorporation of conjugate heat transfer to account for transient solid conduction. In all of the considered cases in the present paper, a single phase simulation is initially conducted until a quasi-steady state is reached with respect to the hydrodynamic and thermal boundary layer development. Then, a predefined and constant frequency of successive vapour bubbles is patched upstream at a certain distance from the channel inlet. The proposed numerical simulation set-up can capture the main hydrodynamic and heat transfer characteristics of slug-plug flow regimes within circular micro-channels. In more detail, the present investigation is focused on exploring the interaction between subsequent vapour slugs with respect to their generation frequency, the hydrodynamic characteristics of the liquid film between the generated vapour slugs and the channel wall as well as of the liquid plug between two subsequent vapour slugs. The proposed investigation is carried out for the 3 different working fluids and three different values of applied heat flux in the heated part of the considered microchannel. The post-processing and analysis of the results indicate that the dynamics of the evolving bubbles in each case are influenced by both the upstream and downstream bubbles in the generated sequence. In each case a slip velocity between the vapour bubbles and the liquid slugs is evident. In most cases interfacial waves appear close to the bubble tail that significantly reduce the liquid film thickness. Finally, in accordance with previous investigations vortices that are identified in the liquid slugs between two subsequent vapour bubbles can significantly enhance the convection heat transfer between the liquid regions and the heated channel walls. The overall results of the present investigation can be used to enhance the present understanding by providing better insight of the complex, underpinned heat transfer mechanisms in saturated boiling within micro-channels in the slug-plug flow regime.

Keywords: slug-plug flow regime, micro-channels, VOF method, OpenFOAM

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Authors: A. H. Choudhury

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In this paper, a highly accurate numerical method for the solution of one-dimensional fourth-order wave equation is derived. This hyperbolic problem is solved by using semidiscrete approximations. The space direction is discretized by wavelet-Galerkin method, and the time variable is discretized by using Newmark schemes.

Keywords: hyperbolic problem, semidiscrete approximations, stability, Wavelet-Galerkin Method

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Authors: R. Marandi, H. Shahrir, T. Nejad Ghaffar Borhani, M. Kamaruddin

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In the present study, a steady state population balance model was developed to predict the polymer particle size distribution (PSD) in ethylene gas phase fluidized bed olefin polymerization reactors. The multilayer polymeric flow model (MPFM) was used to calculate the growth rate of a single polymer particle under intra-heat and mass transfer resistance. The industrial plant data were used to calculate the growth rate of polymer particle and the polymer PSD. Numerical simulations carried out to describe the influence of effective monomer diffusion coefficient, polymerization rate and initial catalyst size on the catalyst particle growth and final polymer PSD. The results present that the intra-heat and mass limitation is important for the ethylene polymerization, the growth rate of particle and the polymer PSD in the fluidized bed reactor. The effect of the agglomeration on the PSD is also considered. The result presents that the polymer particle size distribution becomes broader as the agglomeration exits.

Keywords: population balance, olefin polymerization, fluidized bed reactor, particle size distribution, agglomeration

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Authors: Yue-Tzu Yang, Peng-Jen Chen

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The present study deals with the numerical optimization of wavy channel with the help of genetic algorithm (GA). Three design variables related to the wave amplitude (A), the wavelength (λ) and the channel aspect ratio (α) are chosen and their ranges are decided through preliminary calculations of three-dimensional Navier-stokes and energy equations. A parametric study is also performed to show the effects of different design variables on the overall performance of the wavy channel. Objective functions related to the heat transfer and pressure drop, performance factor (PF) is formulated to analyze the performance of the wavy channel. The numerical results show that the wave amplitude and the channel aspect ratio have significant effects on the thermal performance. It can improve the performance of the wavy channels by increasing wave amplitude or decreasing the channel aspect ratio. Increasing wavelengths have no significant effects on the heat transfer performance.

Keywords: wavy channel, genetic algorithm, optimization, numerical simulation

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Authors: Wenfeng Xie

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Bulk/hull cavitation evolution induced by an underwater explosion (UNDEX) near a free surface (bulk) or a deformable structure (hull) is numerically investigated using a multiphase compressible fluid solver coupled with a one-fluid cavitation model. A series of two-dimensional computations is conducted with varying material elasticity and surface curvature. Results suggest that material elasticity and surface curvature influence the peak pressures generated from UNDEX shock and cavitation collapse, as well as the bulk/hull cavitation regions near the surface. Results also show that such effects can be different for bulk cavitation generated from UNDEX-free surface interaction and for hull cavitation generated from UNDEX-structure interaction. More importantly, results demonstrate that shock wave focusing caused by a concave solid surface can lead to a larger cavitation region and thus intensify the cavitation reload. The findings can be linked to the strength and the direction of reflected waves from the structural surface and reflected waves from the expanding bubble surface, which are functions of material elasticity and surface curvature. Shockwave focusing effects are also observed for axisymmetric simulations, but the strength of the pressure contours for the axisymmetric simulations is less than those for the 2D simulations due to the difference between the initial shock energy. The current method is limited to two-dimensional or axisymmetric applications. Moreover, the thermal effects are neglected and the liquid is not allowed to sustain tension in the cavitation model.

Keywords: cavitation, UNDEX, fluid-structure interaction, multiphase

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Authors: Michał Lidner, Zbigniew SzcześNiak

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The ability to estimate blast load overpressure properly plays an important role in safety design of buildings. The issue of studying of blast loading on structural elements has been explored for many years. However, in many literature reports shock wave overpressure is estimated with simplified triangular or exponential distribution in time. This indicates some errors when comparing real and numerical reaction of elements. Nonetheless, it is possible to further improve setting similar to the real blast load overpressure function versus time. The paper presents a method of numerical analysis of the phenomenon of the air shock wave propagation. It uses Finite Volume Method and takes into account energy losses due to a heat transfer with respect to an adiabatic process rule. A system of three equations (conservation of mass, momentum and energy) describes the flow of a volume of gaseous medium in the area remote from building compartments, which can inhibit the movement of gas. For validation three cases of a shock wave flow were analyzed: a free field explosion, an explosion inside a steel insusceptible tube (the 1D case) and an explosion inside insusceptible cube (the 3D case). The results of numerical analysis were compared with the literature reports. Values of impulse, pressure, and its duration were studied. Finally, an overall good convergence of numerical results with experiments was achieved. Also the most important parameters were well reflected. Additionally analyses of dynamic response of one of considered structural element were made.

Keywords: adiabatic process, air shock wave, explosive, finite volume method

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Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

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We present a theoretical study of the structural, elastic and thermodynamic properties of the zinc-blende AlBi for a wide temperature range. The simulation calculation is performed in the framework of the molecular dynamics method using the three-body Tersoff potential which reproduces provide, with reasonable accuracy, the lattice constants and elastic constants. Our results for the lattice constant, the bulk modulus and cohesive energy are in good agreement with other theoretical available works. Other thermodynamic properties such as the specific heat and the lattice thermal expansion can also be predicted. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: aluminium compounds, molecular dynamics simulations, interatomic potential, thermodynamic properties, structural phase transition

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Authors: Liliana Patricia Olivo Arias

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The present study focused on the hydrodynamic study in a three-phase fluidized bed reactor and the influence of important aspects, such as volume fractions (Hold up), velocity magnitude of gas, liquid and solid phases (hydrogen, gasoil, and gamma alumina), interactions of phases, through of drag models with the k-epsilon turbulence model. For this purpose was employed a Euler-Euler model and also considers the system is constituted of three phases, gaseous, liquid and solid, characterized by its physical and thermal properties, the transport processes that are developed within the transient regime. The proposed model of the three-phase fluidized bed reactor was solved numerically using the ANSYS-Fluent software with different mesh refinements on bed expansion zone in order to observe the influence of the hydrodynamic parameters and convergence criteria. With this model and the numerical simulations obtained for its resolution, it was possible to predict the results of the volume fractions (Hold ups) and the velocity magnitude for an unsteady system from the initial and boundaries conditions were established.

Keywords: three-phase fluidized bed system, CFD simulation, mesh dependency study, hydrodynamic study

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Authors: S. N. Moghaddas Tafreshi, S. M. Amin Ghotbi

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This paper presents a numerical study for investigating the effectiveness of geocell reinforcement in reducing pressure and settlement over EPS geofoam blocks in road embankments. A 3-D FEM model of soil and geofoam was created in ABAQUS, and geocell was also modeled realistically using membrane elements. The accuracy of the model was tested by comparing its results with previous works. Sensitivity analyses showed that reinforcing the soil cover with geocell has a significant influence on the reduction of imposed stresses over geofoam and consequently decreasing its deformation.

Keywords: EPS geofoam, geocell, reinforcement, road embankments, lightweight fill

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Authors: Sari Elkahina, Zergoug Mourad, Benachenhou Kamel

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The main purpose of this paper is to perform a computations comparison of stress intensity factor 'SIF' evaluation in case of cracked thin plate with Aluminum alloy 7075-T6 and 2024-T3 used in aeronautics structure under uniaxial loading. This evaluation is based on finite element method with a virtual power principle through two techniques: the extrapolation and G−θ. The first one consists to extrapolate the nodal displacements near the cracked tip using a refined triangular mesh with T3 and T6 special elements, while the second, consists of determining the energy release rate G through G−θ method by potential energy derivation which corresponds numerically to the elastic solution post-processing of a cracked solid by a contour integration computation via Gauss points. The SIF obtained results from extrapolation and G−θ methods will be compared to an analytical solution in a particular case. To illustrate the influence of the meshing kind and the size of integration contour position simulations are presented and analyzed.

Keywords: crack tip, SIF, finite element method, concentration technique, displacement extrapolation, aluminum alloy 7075-T6 and 2024-T3, energy release rate G, G-θ method, Gauss point numerical integration

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Authors: Nguyen Trong Nghia, Nguyen Huu Uy Vu, Dang Huu Phuoc, Sanjay Kumar Shukla, Le Gia Lam, Nguyen Van Cuong

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This paper introduces a matching scheme for selection of soil/drain properties in analytical solution and numerical modelling (axisymmetric and plane strain conditions) of a ground improvement project by using Prefabricated Vertical Drains (PVD) in combination with vacuum and surcharge preloading. In-situ monitoring data from a case history of a road construction project in Vietnam was adopted in the back-analysis. Analytical solution and axisymmetric analysis can approximate well the field data meanwhile the horizontal permeability need to be adjusted in plane strain scenario to achieve good agreement. In addition, the influence zone of the ground treatment was examined. The residual settlement was investigated to justify the long-term settlement in compliance with the design code. Moreover, the degree of consolidation of non-PVD sub-layers was also studied by means of two different approaches.

Keywords: numerical modelling, prefabricated vertical drains, vacuum consolidation, soft soil

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Authors: Rashmi Yadawad, Disha Narayanan, Ravi Gautam

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Through Wall Radar Imaging is gaining increasing importance now a days in the field of Defense and one of the most important criteria that forms the basis for the image quality obtained is the Cross-Range resolution of the image. In this research paper, the Bilateral Back projection algorithm has been implemented for Through Wall Radar Imaging. The sole purpose is to enhance the resolution in the cross range direction of the obtained Back projection image. Synthetic Data is generated for two targets which are placed at various locations in a room of dimensions 8 m by 6m. Two algorithms namely, simple back projection and Bilateral Back projection have been implemented, images are obtained and the obtained images are compared. Numerical simulations have been coded in MATLAB and experimental results of the two algorithms have been shown. Based on the comparison between the two images, it can be clearly seen that the ringing effect and chess board effect have been heavily reduced in the bilaterally back projected image and hence promising results are obtained giving a relatively sharper image with relatively well defined edges.

Keywords: through wall radar imaging, bilateral back projection, cross range resolution, synthetic data

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Authors: Mahtsente Tadese, Lalit Kumar, Richard Koech

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The aim of this study was to project and analyze climate change in the Awash River Basin (ARB) using bias-corrected Global and Regional Climate Model simulations. The analysis included a baseline period from 1986-2005 and two future scenarios (the 2050s and 2070s) under two representative concentration pathways (RCP4.5 and RCP8.5). Bias correction methods were evaluated using graphical and statistical methods. Following the evaluation of bias correction methods, the Distribution Mapping (DM) and Power Transformation (PT) were used for temperature and precipitation projection, respectively. The 2050s and 2070s RCP4 simulations showed an increase in precipitation during half of the months with 32 and 10%, respectively. Moreover, the 2050s and 2070s RCP8.5 simulation indicated a decrease in precipitation with 18 and 26%, respectively. The 2050s and 2070s RCP8.5 simulation indicated a significant decrease in precipitation in four of the months (February/March to May) with the highest decreasing rate of 34.7%. The 2050s and 2070s RCP4.5 simulation showed an increase of 0.48-2.6 °C in maximum temperature. In the case of RCP8.5, the increase rate reached 3.4 °C and 4.1 °C in the 2050s and 2070s, respectively. The changes in precipitation and temperature might worsen the water stress, flood, and drought in ARB. Moreover, the critical focus should be given to mitigation strategies and management options to reduce the negative impact. The findings of this study provide valuable information on future precipitation and temperature change in ARB, which will help in the planning and design of sustainable mitigation approaches in the basin.

Keywords: variability, climate change, Awash River Basin, precipitation

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Authors: Gautier Girard, Marion Martiny, Sebastien Mercier, Mohamad Jrad, Mohamed-Slim Bahi, Laurent Bodin, Francois Lechleiter, David Nevo, Sophie Dareys

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Reliability of electronic devices has always been of highest interest for Aero-MIL and space applications. In any electronic device, Printed Circuit Board (PCB), providing interconnection between components, is a key for reliability. During the last decades, PCB technologies evolved to sustain and/or fulfill increased original equipment manufacturers requirements and specifications, higher densities and better performances, faster time to market and longer lifetime, newer material and mixed buildups. From the very beginning of the PCB industry up to recently, qualification, experiments and trials, and errors were the most popular methods to assess system (PCB) reliability. Nowadays OEM, PCB manufacturers and scientists are working together in a close relationship in order to develop predictive models for PCB reliability and lifetime. To achieve that goal, it is fundamental to characterize precisely base materials (laminates, electrolytic copper, …), in order to understand failure mechanisms and simulate PCB aging under environmental constraints by means of finite element method for example. The laminates are woven composites and have thus an orthotropic behaviour. The in-plane properties can be measured by combining classical uniaxial testing and digital image correlation. Nevertheless, the out-of-plane properties cannot be evaluated due to the thickness of the laminate (a few hundred of microns). It has to be noted that the knowledge of the out-of-plane properties is fundamental to investigate the lifetime of high density printed circuit boards. A homogenization method combining analytical and numerical approaches has been developed in order to obtain the complete elastic orthotropic behaviour of a woven composite from its precise 3D internal structure and its experimentally measured in-plane elastic properties. Since the mechanical properties of the resin surrounding the fibres are unknown, an inverse method is proposed to estimate it. The methodology has been applied to one laminate used in hyperfrequency spatial applications in order to get its elastic orthotropic behaviour at different temperatures in the range [-55°C; +125°C]. Next; numerical simulations of a plated through hole in a double sided PCB are performed. Results show the major importance of the out-of-plane properties and the temperature dependency of these properties on the lifetime of a printed circuit board. Acknowledgements—The support of the French ANR agency through the Labcom program ANR-14-LAB7-0003-01, support of CNES, Thales Alenia Space and Cimulec is acknowledged.

Keywords: homogenization, orthotropic behaviour, printed circuit board, woven composites

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Authors: B. SahaRoy, T. Medhi, S. C. Saha

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To understand the friction stir welding process, it is very important to know the nature of the material flow in and around the tool. The process is a combination of both thermal as well as mechanical work i.e it is a coupled thermo-mechanical process. Numerical simulations are very much essential in order to obtain a complete knowledge of the process as well as the physics underlying it. In the present work a model based approach is adopted in order to study material flow. A thermo-mechanical based CFD model is developed using a Finite Element package, Comsol Multiphysics. The fluid flow analysis is done. The model simultaneously predicts shear strain fields, shear strain rates and shear stress over the entire workpiece for the given conditions. The flow fields generated by the streamline plot give an idea of the material flow. The variation of dynamic viscosity, velocity field and shear strain fields with various welding parameters is studied. Finally the result obtained from the above mentioned conditions is discussed elaborately and concluded.

Keywords: AA6061-T6, CFD modelling, friction stir welding, material flow

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Authors: Ali Anwar, Hu Qinglei, Li Bo, Muhammad Taha Ali

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In this paper a generic model of perturbed nonlinear systems is considered which is affected by hard backlash nonlinearity at the input. The nonlinearity is modelled by a dynamic differential equation which presents a more precise shape as compared to the existing linear models and is compatible with nonlinear design technique such as backstepping. Moreover, a novel backstepping based nonlinear control law is designed which explicitly incorporates a continuous-time adaptive backlash inverse model. It provides a significant flexibility to control engineers, whereby they can use the estimated backlash spacing value specified on actuators such as gears etc. in the adaptive Backlash Inverse model during the control design. It ensures not only global stability but also stringent transient performance with desired precision. It is also robust to external disturbances upon which the bounds are taken as unknown and traverses the backlash spacing efficiently with underestimated information about the actual value. The continuous-time backlash inverse model is distinguished in the sense that other models are either discrete-time or involve complex computations. Furthermore, numerical simulations are presented which not only illustrate the effectiveness of proposed control law but also its comparison with PID and other backstepping controllers.

Keywords: adaptive control, hysteresis, backlash inverse, nonlinear system, robust control, backstepping

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Authors: Minh Tu Le, Quang Huy Nguyen, Mai Lan Nguyen

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Bonding characteristics between pavement layers have an important influence on responses of pavement structures. This paper deals with analytical solution for the stresses, strains, and deflections of double-layered asphalt pavement structure. This solution is based on the homogeneous half-space of layered theory developed by Burmister (1943). The partial interaction between the layers is taken into account by considering an interface bonding behavior which is obtained by push-out shear test. Numerical applications considering three cases of bonding (unbonded, partially bonded, and fully bonded overlays) are carried out to the influence of the interface bonding on the structural behavior of asphalt pavement under static loading. Further, it was observed that numerical results indicate that the horizontal shear reaction modulus at the interface (Ks) will significantly affect pavement structure behavior.

Keywords: analytical solution, interface bonding, shear test keyword, double-layered asphalt, shear reaction modulus

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Authors: Seyed Abolhassan Naeini, Ali Namaei

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This investigation presents the behavior of the unsaturated silty sand by calculating the shear resistance of the specimens by numerical method. In order to investigate this behavior, a series of triaxial tests have been simulated in constant water condition. The finite difference software FLAC3D has been carried out for analyzing the shear resistance and the results are compared with findings from a previous laboratory tests. Constant water tests correspond to a field condition where the rate of the loading is much quicker than the rate at which the pore water is able to drain out of the soil. Tests were simulated on two groups of the silty sands. The obtained results show that the FLAC software may be able to simulate the behavior of specimens with the low suction value magnitude. As the initial suction increased, the differences between numerical and experimental results increased, especially in loose sand. Since some assumptions were used for input parameters, a conclusive result needs more investigations.

Keywords: finite difference, shear resistance, unsaturated silty sand, constant water test

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Authors: Benzegaou Ali, Brani Benabderrahmane

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This work describes a numerical study of the TOX–clinching process using diffuse elements. A computer code baptized SEMA "Static Explicit Method Analysis" is developed to simulate the clinch joining process. The FE code is based on an Updated Lagrangian scheme. The used resolution method is based on an explicit static approach. The integration of the elasto-plastic behavior law is realized with an algorithm of Simo and Taylor. The tools are represented by plane facets.

Keywords: diffuse elements, numerical simulation, clinching, contact, large deformation

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Authors: Moulay Driss Mellaoui, Khadija Zaki, Khalid Abbiche, Abdallah Imjjad, Rachid Boutiddar, Abdelouahid Sbai, Aaziz Jmiai, Souad El Issami, Al Mokhtar Lamsabhi, Hanane Zejli

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This study presents a comprehensive analysis of six isoxazolidine and isoxazoline derivatives, leveraging a multifaceted approach that combines Density Functional Theory (DFT), AdmetSAR analysis, and molecular docking simulations to explore their electronic, pharmacokinetic, and anticancer properties. Through DFT analysis, using the B3LYP-D3BJ functional and the 6-311++G(d,p) basis set, we optimized molecular geometries, analyzed vibrational frequencies, and mapped Molecular Electrostatic Potentials (MEP), identifying key sites for electrophilic attacks and hydrogen bonding. Frontier Molecular Orbital (FMO) analysis and Density of States (DOS) plots revealed varying stability levels among the compounds, with 1b, 2b, and 3b showing slightly higher stability. Chemical potential assessments indicated differences in binding affinities, suggesting stronger potential interactions for compounds 1b and 2b. AdmetSAR analysis predicted favorable human intestinal absorption (HIA) rates for all compounds, highlighting compound 3b superior oral effectiveness. Molecular docking and molecular dynamics simulations were conducted on isoxazolidine and 4-isoxazoline derivatives targeting the EGFR receptor (PDB: 1JU6). Molecular docking simulations confirmed the high affinity of these compounds towards the target protein 1JU6, particularly compound 3b, among the isoxazolidine derivatives, compound 3b exhibited the most favorable binding energy, with a g score of -8.50 kcal/mol. Molecular dynamics simulations over 100 nanoseconds demonstrated the stability and potential of compound 3b as a superior candidate for anticancer applications, further supported by structural analyses including RMSD, RMSF, Rg, and SASA values. This study underscores the promising role of compound 3b in anticancer treatments, providing a solid foundation for future drug development and optimization efforts.

Keywords: isoxazolines, DFT, molecular docking, molecular dynamic, ADMET, drugs.

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Authors: Mona Elhelbawy, Mac Gray

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Traditional wired endoscopy is an intrusive process that requires a long flexible tube to be inserted through the patient’s mouth while intravenously sedated. Only images of the upper 4 feet of stomach, colon, and rectum can be captured, leaving the remaining 20 feet of small intestines. Wireless capsule endoscopy offers a painless, non-intrusive, efficient and effective alternative to traditional endoscopy. In wireless capsule endoscopy (WCE), ingestible vitamin-pill-shaped capsules with imaging capabilities, sensors, batteries, and antennas are designed to send images of the gastrointestinal (GI) tract in real time. In this paper, we investigate the radiation performance and specific absorption rate (SAR) of a miniature conformal capsule antenna operating at the Medical Implant Communication Service (MICS) frequency band in the human body. We perform numerical simulations using the finite element method based commercial software, high-frequency structure simulator (HFSS) and the ANSYS human body model (HBM). We also investigate the in-body channel characteristics between the implantable capsule and an external antenna placed on the surface of the human body.

Keywords: IEEE 802.15.6, MICS, SAR, WCE

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Authors: Alper T. Celebi, Ali Beskok

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Electroosmotic (EO) slip flows in nanochannels are investigated using non-equilibrium molecular dynamics (MD) simulations, and the results are compared with analytical solution of Poisson-Boltzmann and Stokes (PB-S) equations with slip contribution. The ultimate objective of this study is to show that well-known continuum flow model can accurately predict the EO velocity profiles in nanochannels using the slip lengths and apparent viscosities obtained from force-driven flow simulations performed at various liquid-wall interaction strengths. EO flow of aqueous NaCl solution in silicon nanochannels are simulated under realistic electrochemical conditions within the validity region of Poisson-Boltzmann theory. A physical surface charge density is determined for nanochannels based on dissociations of silanol functional groups on channel surfaces at known salt concentration, temperature and local pH. First, we present results of density profiles and ion distributions by equilibrium MD simulations, ensuring that the desired thermodynamic state and ionic conditions are satisfied. Next, force-driven nanochannel flow simulations are performed to predict the apparent viscosity of ionic solution between charged surfaces and slip lengths. Parabolic velocity profiles obtained from force-driven flow simulations are fitted to a second-order polynomial equation, where viscosity and slip lengths are quantified by comparing the coefficients of the fitted equation with continuum flow model. Presence of charged surface increases the viscosity of ionic solution while the velocity-slip at wall decreases. Afterwards, EO flow simulations are carried out under uniform electric field for different liquid-wall interaction strengths. Velocity profiles present finite slips near walls, followed with a conventional viscous flow profile in the electrical double layer that reaches a bulk flow region in the center of the channel. The EO flow enhances with increased slip at the walls, which depends on wall-liquid interaction strength and the surface charge. MD velocity profiles are compared with the predictions from analytical solutions of the slip modified PB-S equation, where the slip length and apparent viscosity values are obtained from force-driven flow simulations in charged silicon nano-channels. Our MD results show good agreements with the analytical solutions at various slip conditions, verifying the validity of PB-S equation in nanochannels as small as 3.5 nm. In addition, the continuum model normalizes slip length with the Debye length instead of the channel height, which implies that enhancement in EO flows is independent of the channel height. Further MD simulations performed at different channel heights also shows that the flow enhancement due to slip is independent of the channel height. This is important because slip enhanced EO flow is observable even in micro-channels experiments by using a hydrophobic channel with large slip and high conductivity solutions with small Debye length. The present study provides an advanced understanding of EO flows in nanochannels. Correct characterization of nanoscale EO slip flow is crucial to discover the extent of well-known continuum models, which is required for various applications spanning from ion separation to drug delivery and bio-fluidic analysis.

Keywords: electroosmotic flow, molecular dynamics, slip length, velocity-slip

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Authors: Azam Zare

Abstract:

Separation flow control for performance enhancement over airfoils at high incidence angle has become an increasingly important topic. This work details the characteristics of an efficient feedback control of the turbulent subsonic flow over NACA23012 airfoil using forced reduced‐order model based on the proper orthogonal decomposition/Galerkin projection and perturbation method on the compressible Reynolds Averaged Navier‐Stokes equations. The forced reduced‐order model is used in the optimal control of the turbulent separated flow over a NACA23012 airfoil at Mach number of 0.2, Reynolds number of 5×106, and high incidence angle of 24° using blowing/suction controlling jets. The Spallart-Almaras turbulence model is implemented for high Reynolds number calculations. The main shortcoming of the POD/Galerkin projection on flow equations for controlling purposes is that the blowing/suction controlling jet velocity does not show up explicitly in the resulting reduced order model. Combining perturbation method and POD/Galerkin projection on flow equations introduce a forced reduced‐order model that can predict the time-varying influence of the blowing/suction controlling jet velocity. An optimal control theory based on forced reduced‐order system is used to design a control law for a nonlinear reduced‐order model, which attempts to minimize the vorticity content in the turbulent flow field over NACA23012 airfoil. Numerical simulations were performed to help understand the behavior of the controlled suction jet at 12% to 18% chord from leading edge and a pair of blowing/suction jets at 15% to 18% and 24% to 30% chord from leading edge, respectively. Analysis of streamline profiles indicates that the blowing/suction jets are efficient in removing separation bubbles and increasing the lift coefficient up to 22%, while the perturbation method can predict the flow field in an accurate Manner.

Keywords: flow control, POD, Galerkin projection, separation

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Authors: Renjie Liu, Junshuai Xue, Jiajia Yao, Guanlin Wu, Zumao L, Xueyan Yang, Fang Liu, Zhuang Guo

Abstract:

Here, we report the study of the performance of AlN/GaN bipolar resonance tunneling diodes (BRTDs) using numerical simulations. The I-V characteristics of BRTDs show double negative differential resistance regions, which exhibit similar peak current density and peak-to-valley current ratio (PVCR). Investigations show that the PVCR can approach 4.6 for the first and 5.75 for the second negative resistance region. The appearance of the two negative differential resistance regions is realized by changing the collector material of conventional GaN RTD to P-doped GaN. As the bias increases, holes in the P-region and electrons in the N-region undergo resonant tunneling, respectively, resulting in two negative resistance regions. The appearance of two negative resistance regions benefits from the high AlN barrier and the precise regulation of the potential well thickness. This result shows the promise of GaN BRTDs in the development of multi-valued logic circuits.

Keywords: GaN bipolar resonant tunneling diode, double negative differential resistance regions, peak to valley current ratio, multi-valued logic

Procedia PDF Downloads 145

Authors: Mei-Hsiu Chi, Jyh-Yang Wu, Sheng-Gwo Chen

Abstract:

The diffusion-reaction equations are important Partial Differential Equations in mathematical biology, material science, physics, and so on. However, finding efficient numerical methods for diffusion-reaction systems on curved surfaces is still an important and difficult problem. The purpose of this paper is to present a convergent geometric method for solving the reaction-diffusion equations on closed surfaces by an O(r)-LTL configuration method. The O(r)-LTL configuration method combining the local tangential lifting technique and configuration equations is an effective method to estimate differential quantities on curved surfaces. Since estimating the Laplace-Beltrami operator is an important task for solving the reaction-diffusion equations on surfaces, we use the local tangential lifting method and a generalized finite difference method to approximate the Laplace-Beltrami operators and we solve this reaction-diffusion system on closed surfaces. Our method is not only conceptually simple, but also easy to implement.

Keywords: closed surfaces, high-order approachs, numerical solutions, reaction-diffusion systems

Procedia PDF Downloads 349

Authors: Divya Singh, Avinash Parashar

Abstract:

Due to superior mechanical, creep and nuclear cross section, zirconium and niobium (Zr-Nb) based alloys are commonly used as nuclear materials for the manufacturing of fuel cladding and pressure tubes in nuclear power plants. In this work, symmetrical tilt grain boundary (STGB) structures in α-Zr are studied for their structure and energies along two tilt axes- [0001] and [0-110] using MD based simulations. Tilt grain boundaries are obtained along [0001] tilt axis, and special twin structures are obtained along [0-110] tilt axis in α-Zr. For Nb, STGBs are constructed along [100] and [110] axis using atomistic simulations. The correlation between GB structures and their energies is subsequently examined. A close relationship is found to exist between individual GB structure and its energy in both α-Zr and Nb. It is also concluded that the energies of the more coherent twin grain boundaries are lower than the symmetrical tilt grain boundaries.

Keywords: grain boundaries, molecular dynamics, grain boundary energy, hcp crystal

Procedia PDF Downloads 240