Search results for: Mento Carlo simulation

Authors: Stephen Kirkup

Abstract:

This paper discusses the implementation of the boundary element method (BEM) on an Excel spreadsheet and how it can be used in teaching vector calculus and simulation. There are two separate spreadheets, within which Laplace equation is solved by the BEM in two dimensions (LIBEM2) and axisymmetric three dimensions (LBEMA). The main algorithms are implemented in the associated programming language within Excel, Visual Basic for Applications (VBA). The BEM only requires a boundary mesh and hence it is a relatively accessible method. The BEM in the open spreadsheet environment is demonstrated as being useful as an aid to teaching and learning. The application of the BEM implemented on a spreadsheet for educational purposes in introductory vector calculus and simulation is explored. The development of assignment work is discussed, and sample results from student work are given. The spreadsheets were found to be useful tools in developing the students’ understanding of vector calculus and in simulating heat conduction.

Keywords: Boundary element method, laplace equation, vector calculus, simulation, education.

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Authors: Ahmed Sh. Khusheef, Ganesh Kothapalli, Majid Tolouei-Rad

Abstract:

Utilization of various sensors has made it possible to extend capabilities of industrial robots. Among these are vision sensors that are used for providing visual information to assist robot controllers. This paper presents a method of integrating a vision system and a simulation program with an industrial robot. The vision system is employed to detect a target object and compute its location in the robot environment. Then, the target object-s information is sent to the robot controller via parallel communication port. The robot controller uses the extracted object information and the simulation program to control the robot arm for approaching, grasping and relocating the object. This paper presents technical details of system components and describes the methodology used for this integration. It also provides a case study to prove the validity of the methodology developed.

Keywords: industrial robot, integration, simulation, vision system

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Authors: Youngjae Jin, Daeshik Kim

Abstract:

This paper describes a cycle accurate simulation results of weight values learned by an auto-encoder behavior model in terms of pre-route simulation. Given the results we visualized the first layer representations with natural images. Many common deep learning threads have focused on learning high-level abstraction of unlabeled raw data by unsupervised feature learning. However, in the process of handling such a huge amount of data, the learning method’s computation complexity and time limited advanced research. These limitations came from the fact these algorithms were computed by using only single core CPUs. For this reason, parallel-based hardware, FPGAs, was seen as a possible solution to overcome these limitations. We adopted and simulated the ready-made auto-encoder to design a behavior model in VerilogHDL before designing hardware. With the auto-encoder behavior model pre-route simulation, we obtained the cycle accurate results of the parameter of each hidden layer by using MODELSIM. The cycle accurate results are very important factor in designing a parallel-based digital hardware. Finally this paper shows an appropriate operation of behavior model based pre-route simulation. Moreover, we visualized learning latent representations of the first hidden layer with Kyoto natural image dataset.

Keywords: Auto-encoder, Behavior model simulation, Digital hardware design, Pre-route simulation, Unsupervised feature learning.

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Authors: Yanyan Yu, Haiping Ding, Pengjun Chen, Yiou Sun

Abstract:

Fault depth is an important parameter to be determined in ground motion simulation, and peak ground velocity (PGV) demonstrates good application prospect. Using numerical simulation method, the variations of distribution and peak value of near-fault PGV with different fault depth were studied in detail, and the reason of some phenomena were discussed. The simulation results show that the distribution characteristics of PGV of fault-parallel (FP) component and fault-normal (FN) component are distinctly different; the value of PGV FN component is much larger than that of FP component. With the increase of fault depth, the distribution region of the FN component strong PGV moves forward along the rupture direction, while the strong PGV zone of FP component becomes gradually far away from the fault trace along the direction perpendicular to the strike. However, no matter FN component or FP component, the strong PGV distribution area and its value are both quickly reduced with increased fault depth. The results above suggest that the fault depth have significant effect on both FN component and FP component of near-fault PGV.

Keywords: Fault depth, near-fault, PGV, numerical simulation.

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Authors: Marco Intelvi, Apolinar Picado, Joaquín Martínez

Abstract:

In this work, simulation algorithms for contact drying of agitated particulate materials under vacuum and at atmospheric pressure were developed. The implementation of algorithms gives a predictive estimation of drying rate curves and bulk bed temperature during contact drying. The calculations are based on the penetration model to describe the drying process, where all process parameters such as heat and mass transfer coefficients, effective bed properties, gas and liquid phase properties are estimated with proper correlations. Simulation results were compared with experimental data from the literature. In both cases, simulation results were in good agreement with experimental data. Few deviations were identified and the limitations of the predictive capabilities of the models are discussed. The programs give a good insight of the drying behaviour of the analysed powders.

Keywords: Agitated bed, Atmospheric pressure, Penetrationmodel, Vacuum

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Authors: A. GuhaRay, C. V. S. P. Kiranmayi, S. Rudraraju

Abstract:

The present study considers the effect of variation of different geotechnical random variables in the design of stone column-foundation systems for assessing the bearing capacity and consolidation settlement of highly compressible soil. The soil and stone column properties, spacing, diameter and arrangement of stone columns are considered as the random variables. Probability of failure (P_f) is computed for a target degree of consolidation and a target safe load by Monte Carlo Simulation (MCS). The study shows that the variation in coefficient of radial consolidation (c_r) and cohesion of soil (c_s) are two most important factors influencing Pf. If the coefficient of variation (COV) of c_r exceeds 20%, P_f exceeds 0.001, which is unsafe following the guidelines of US Army Corps of Engineers. The bearing capacity also exceeds its safe value for COV of c_s > 30%. It is also observed that as the spacing between the stone column increases, the probability of reaching a target degree of consolidation decreases. Accordingly, design guidelines, considering both consolidation and bearing capacity of improved ground, are proposed for different spacing and diameter of stone columns and geotechnical random variables.

Keywords: Bearing capacity, consolidation, geotechnical random variables, probability of failure, stone columns.

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Authors: Kedit J.

Abstract:

This paper is the tomographic images reconstruction simulation for defects detection in specimen. The specimen is the thin cylindrical steel contained with low density materials. The defects in material are simulated in three shapes.The specimen image function will be transformed to projection data. Radon transform and its inverse provide the mathematical for reconstructing tomographic images from projection data. The result of the simulation show that the reconstruction images is complete for defect detection.

Keywords: Tomography, Tomography Reconstruction, Radon Transform

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Authors: Hiroyuki Nishida, Taku Nonomura, Takashi Abe

Abstract:

Wall-surface jet induced by the dielectric barrier discharge (DBD) has been proposed as an actuator for active flow control in aerodynamic applications. Discharge plasma evolution of the DBD plasma actuator was simulated based on a simple fluid model, in which the electron, one type of positive ion and negative ion were taken into account. Two-dimensional simulation was conducted, and the results are in agreement with the insights obtained from experimental studies. The simulation results indicate that the discharge mode changes depending on applied voltage slope; when the applied voltage is positive-going with high applied voltage slope, the corona-type discharge mode turns into the streamer-type discharge mode and the threshold voltage slope is around 300 kV/ms in this simulation. The characteristics of the electrohydrodynamic (EHD) force, which is the source of the wall-surface jet, also change depending on the discharge mode; the tentative peak value of the EHD force during the positive-going voltage phase is saturated by the periodical formation of the streamer-type discharge.

Keywords: Dielectric barrier discharge, Plasma actuator, Fluid simulation.

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Authors: Thomas M. Prinz Wilhelm R. Rossak, Kai Gebhardt

Abstract:

A straightforward and intuitive combination of single simulations into an aggregated master-simulation is not trivial. There are lots of problems, which trigger-specific difficulties during the modeling and execution of such a simulation. In this paper we identify these problems and aim to solve them by mapping the task to the field of multi agent systems. The solution is a new meta-model named AGENTMAP, which is able to mitigate most of the problems and to support intuitive modeling at the same time. This meta-model will be introduced and explained on basis of an example from the e-commerce domain.

Keywords: Multi Agent System, Agent-based Simulation, Distributed Systems, Meta-models.

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Authors: Ciprian Dobre

Abstract:

The scale, complexity and worldwide geographical spread of the LHC computing and data analysis problems are unprecedented in scientific research. The complexity of processing and accessing this data is increased substantially by the size and global span of the major experiments, combined with the limited wide area network bandwidth available. We present the latest generation of the MONARC (MOdels of Networked Analysis at Regional Centers) simulation framework, as a design and modeling tool for large scale distributed systems applied to HEP experiments. We present simulation experiments designed to evaluate the capabilities of the current real-world distributed infrastructure to support existing physics analysis processes and the means by which the experiments bands together to meet the technical challenges posed by the storage, access and computing requirements of LHC data analysis within the CMS experiment.

Keywords: Modeling and simulation, evaluation, large scale distributed systems, LHC experiments, CMS.

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Authors: Yin Yin Phyo, Tun Lin Naing

Abstract:

This paper investigated the simulation of two-phase interleaved boost converter (IBC) with free and open-source software Scilab/Xcos. By using interleaved method, it can reduce current stress on components, components size, input current ripple and output voltage ripple. The required mathematical model is obtained from the equivalent circuit of its different four modes of operation for simulation. The equivalent circuits are considered in continuous conduction mode (CCM). The average values of the system variables are derived from the state-space equation to find the equilibrium point. Scilab is now becoming more and more popular among students, engineers and scientists because it is open-source software and free of charge. It gives a great convenience because it has powerful computation and simulation function. The waveforms of output voltage, input current and inductors current are obtained by using Scilab/Xcos.

Keywords: Two-phase boost converter, continuous conduction mode, free and open-source, interleaved method, dynamic simulation.

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Authors: V. Ten

Abstract:

An approach of design of stable of control systems with ultimately wide ranges of uncertainly disturbed parameters is offered. The method relies on using of nonlinear structurally stable functions from catastrophe theory as controllers. Theoretical part presents an analysis of designed nonlinear second-order control systems. As more important the integrators in series, canonical controllable form and Jordan forms are considered. The analysis resumes that due to added controllers systems become stable and insensitive to any disturbance of parameters. Experimental part presents MATLAB simulation of design of control systems of epidemic spread, aircrafts angular motion and submarine depth. The results of simulation confirm the efficiency of offered method of design. KeywordsCatastrophes, robust control, simulation, uncertain parameters.

Keywords: Catastrophes, robust control, simulation, uncertain parameters.

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Authors: F. Rahimi Dehgolan, M. Behzadi, J. Fathi Sola

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In this article, the Johnson-Cook material model’s constants for structural steel ST.37 have been determined by a method which integrates experimental tests, numerical simulation, and optimization. In the first step, a quasi-static test was carried out on a plain specimen. Next, the constants were calculated for it by minimizing the difference between the results acquired from the experiment and numerical simulation. Then, a quasi-static tension test was performed on three notched specimens with different notch radii. At last, in order to verify the results, they were used in numerical simulation of notched specimens and it was observed that experimental and simulation results are in good agreement. Changing the diameter size of the plain specimen in the necking area was set as the objective function in the optimization step. For final validation of the proposed method, diameter variation was considered as a parameter and its sensitivity to a change in any of the model constants was examined and the results were completely corroborating.

Keywords: Constants, Johnson-Cook material model, notched specimens, quasi-static test, sensitivity.

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Authors: Narcis C. Ostahie, Tudor Sajin

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In this paper a numerical simulation of electric and hydrodynamic fields distribution in an electrofilter for dielectric liquids cell is made. The simulation is made with the purpose to determine the trajectory of particles that moves under the action of external force in an electric and hydrodynamic field created inside of an electrofilter for dielectric liquids. Particle trajectory is analyzed for a dielectric liquid-solid particles suspension.

Keywords: Dielectric liquids, electrohydrodynamics, energy, high voltage, particles

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Authors: Mohamad Mahdavi

Abstract:

Most of the real queuing systems include special properties and constraints, which can not be analyzed directly by using the results of solved classical queuing models. Lack of Markov chains features, unexponential patterns and service constraints, are the mentioned conditions. This paper represents an applied general algorithm for analysis and optimizing the queuing systems. The algorithm stages are described through a real case study. It is consisted of an almost completed non-Markov system with limited number of customers and capacities as well as lots of common exception of real queuing networks. Simulation is used for optimizing this system. So introduced stages over the following article include primary modeling, determining queuing system kinds, index defining, statistical analysis and goodness of fit test, validation of model and optimizing methods of system with simulation.

Keywords: Estimation, queuing system, simulation model, probability distribution, non-Markov chain.

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Authors: Nicoletta Adamo-Villani, Gerardo Beni, Jeremy White

Abstract:

We introduce, a new interactive 3D simulation system of ocular motion and expressions suitable for: (1) character animation applications to game design, film production, HCI (Human Computer Interface), conversational animated agents, and virtual reality; (2) medical applications (ophthalmic neurological and muscular pathologies: research and education); and (3) real time simulation of unconscious cognitive and emotional responses (for use, e.g., in psychological research). The system is comprised of: (1) a physiologically accurate parameterized 3D model of the eyes, eyelids, and eyebrow regions; and (2) a prototype device for realtime control of eye motions and expressions, including unconsciously produced expressions, for application as in (1), (2), and (3) above. The 3D eye simulation system, created using state-of-the-art computer animation technology and 'optimized' for use with an interactive and web deliverable platform, is, to our knowledge, the most advanced/realistic available so far for applications to character animation and medical pedagogy.

Keywords: 3D animation, HCI, medical simulation, ocularmotion and expression.

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Authors: Moch. Agus Choiron, Yoshihiro Kurata, Shigeyuki Haruyama, Ken Kaminishi

Abstract:

The contact width is important design parameter for optimizing the design of new metal gasket for asbestos substitution gasket. The contact width is found have relationship with the helium leak quantity. In the increasing of axial load value, the helium leak quantity is decreasing and the contact width is increasing. This study provides validity method using simulation analysis and the result is compared to experimental using pressure sensitive paper. The results denote similar trend data between simulation and experimental result. Final evaluation is determined by helium leak quantity to check leakage performance of gasket design. Considering the phenomena of position change on the convex contact, it can be developed the optimization of gasket design by increasing contact width.

Keywords: contact width, simulation, pressure sensitive paper.

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Authors: Belkacem Chikhaoui, Helene Pigot, Mathieu Beaudoin, Guillaume Pratte, Philippe Bellefeuille, Fernando Laudares

Abstract:

The way music is interpreted by the human brain is a very interesting topic, but also an intricate one. Although this domain has been studied for over a century, many gray areas remain in the understanding of music. Recent advances have enabled us to perform accurate measurements of the time taken by the human brain to interpret and assimilate a sound. Cognitive computing provides tools and development environments that facilitate human cognition simulation. ACT-R is a cognitive architecture which offers an environment for implementing human cognitive tasks. This project combines our understanding of the music interpretation by a human listener and the ACT-R cognitive architecture to build SINGER, a computerized simulation for listening and recalling songs. The results are similar to human experimental data. Simulation results also show how it is easier to remember short melodies than long melodies which require more trials to be recalled correctly.

Keywords: Computational model, cognitive modeling, simulation, learning, song, music.

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Authors: M. Elkhoury

Abstract:

A recently developed one-equation turbulence model has been successfully applied to simulate turbulent flows with various complexities. The model, which is based on the transformation of the k-ε closure, is wall-distance free and equipped with lagging destruction/dissipation terms. Test cases included shockboundary- layer interaction flows over the NACA 0012 airfoil, an axisymmetric bump, and the ONERA M6 wing. The capability of the model to operate in a Scale Resolved Simulation (SRS) mode is demonstrated through the simulation of a massive flow separation over a circular cylinder at Re= 1.2 x106. An assessment of the results against available experiments Menter (k-ε)1Eq and the Spalart- Allmaras model that belongs to the single equation closure family is made.

Keywords: Turbulence modeling, complex flow simulation, scale adaptive simulation, one-equation turbulence model.

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Authors: David J. Chato, John B. McQuillen, Brian J.Motil, David F. Chao, Nengli Zhang

Abstract:

In order to better understand the performance of screen channel liquid acquisition devices (LADs) in liquid oxygen (LOX), a computational fluid dynamics (CFD) simulation of LOX passing through a LAD screen channel was conducted. In the simulation, the screen is taken as a 'porous jump' where the pressure drop across the screen depends on the incoming velocity and is formulated by Δp = Av + Bv2 . The CFD simulation reveals the importance of the pressure losses due to the flow entering from across the screen and impacting and merging with the channel flow and the vortices in the channel to the cumulative flow resistance. In fact, both the flow resistance of flows impact and mergence and the resistance created by vortices are much larger than the friction and dynamic pressure losses in the channel and are comparable to the flow resistance across the screen. Therefore, these resistances in the channel must be considered as part of the evaluation for the LAD channel performance. For proper operation of a LAD in LOX these resistances must be less than the bubble point pressure for the screen channel in LOX. The simulation also presents the pressure and velocity distributions within the LAD screen channel, expanding the understanding of the fluid flow characteristics within the channel.

Keywords: Liquid acquisition devices, liquid oxygen, pressure drop, vortex, bubble point, flow rate limitation.

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Authors: Batin Latif Aylak, Bernd Noche, M. Baran Cantepe, Aydin Karakaya

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Ultra-light overhead conveyor systems are rope-based conveying systems with individually driven vehicles. The vehicles can move automatically on the rope and this can be realized by energy and signals. The ultra-light overhead conveyor systems always must be integrated with a logistical process by finding a best way for a cheaper material flow in order to guarantee precise and fast workflows. This paper analyzes the process of an ultra-light overhead conveyor system using necessary assumptions. The analysis consists of three scenarios. These scenarios are based on raising the vehicle speeds with equal increments at each case. The correlation between the vehicle speed and system throughput is investigated. A discrete-event simulation model of an ultra-light overhead conveyor system is constructed using DOSIMIS-3 software to implement three scenarios. According to simulation results; the optimal scenario, hence the optimal vehicle speed, is found out among three scenarios. This simulation model demonstrates the effect of increased speed on the system throughput.

Keywords: Logistics, material flow, simulation, ultra-light overhead conveyor.

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Authors: Pierre Kancir, Jean-Philippe Diguet, Marc Sevaux

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One of the main difficulties in developing multi-robot systems (MRS) is related to the simulation and testing tools available. Indeed, if the differences between simulations and real robots are too significant, the transition from the simulation to the robot won’t be possible without another long development phase and won’t permit to validate the simulation. Moreover, the testing of different algorithmic solutions or modifications of robots requires a strong knowledge of current tools and a significant development time. Therefore, the availability of tools for MRS, mainly with flying drones, is crucial to enable the industrial emergence of these systems. This research aims to present the most commonly used tools for MRS simulations and their main shortcomings and presents complementary tools to improve the productivity of designers in the development of multi-vehicle solutions focused on a fast learning curve and rapid transition from simulations to real usage. The proposed contributions are based on existing open source tools as Gazebo simulator combined with ROS (Robot Operating System) and the open-source multi-platform autopilot ArduPilot to bring them to a broad audience.

Keywords: ROS, ArduPilot, MRS, simulation, drones, Gazebo.

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Authors: Bikramaditya Das, Susmita Das

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Study on suppression of interference in time domain equalizers is attempted for high data rate impulse radio (IR) ultra wideband communication system. The narrow band systems may cause interference with UWB devices as it is having very low transmission power and the large bandwidth. SRAKE receiver improves system performance by equalizing signals from different paths. This enables the use of SRAKE receiver techniques in IRUWB systems. But Rake receiver alone fails to suppress narrowband interference (NBI). A hybrid SRake-MMSE time domain equalizer is proposed to overcome this by taking into account both the effect of the number of rake fingers and equalizer taps. It also combats intersymbol interference. A semi analytical approach and Monte-Carlo simulation are used to investigate the BER performance of SRAKEMMSE receiver on IEEE 802.15.3a UWB channel models. Study on non-line of sight indoor channel models (both CM3 and CM4) illustrates that bit error rate performance of SRake-MMSE receiver with NBI performs better than that of Rake receiver without NBI. We show that for a MMSE equalizer operating at high SNR-s the number of equalizer taps plays a more significant role in suppressing interference.

Keywords: IR-UWB, UWB, IEEE 802.15.3a, NBI, data rate, bit error rate.

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Authors: Xiaodong Gao, Pingchuan Dong, Qichao Gao

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This work attempts to predict the deposition rate of asphaltene particles in blockage tube through CFD simulation. The Euler-Lagrange equation has been applied during the flow of crude oil and asphaltene particles. The net gravitational force, virtual mass, pressure gradient, Saffman lift, and drag forces are incorporated in the simulations process. Validation of CFD simulation results is compared to the benchmark experiments from the previous literature. Furthermore, the effects of blockage location, blockage length, and blockage thickness on deposition rate are also analyzed. The simulation results indicate that the maximum deposition rate of asphaltene occurs in the blocked tube section, and the greater the deposition thickness, the greater the deposition rate. Moreover, the deposition amount and maximum deposition rate along the length of the tube have the same trend. Results of this study are in the ability to better understand the deposition of asphaltene particles in production and help achieve to deal with the asphaltene challenges.

Keywords: Asphaltene deposition rate, blockage length, blockage thickness, blockage diameter, transient condition.

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Authors: Young-Jin Baik, Minsung Kim, Young-Soo Lee, Ki-Chang Chang, Seong-Ryong Park

Abstract:

The compression-absorption heat pump (C-A HP), one of the promising heat recovery equipments that make process hot water using low temperature heat of wastewater, was evaluated by computer simulation. A simulation program was developed based on the continuity and the first and second laws of thermodynamics. Both the absorber and desorber were modeled using UA-LMTD method. In order to prevent an unfeasible temperature profile and to reduce calculation errors from the curved temperature profile of a mixture, heat loads were divided into lots of segments. A single-stage compressor was considered. A compressor cooling load was also taken into account. An isentropic efficiency was computed from the map data. Simulation conditions were given based on the system consisting of ordinarily designed components. The simulation results show that most of the total entropy generation occurs during the compression and cooling process, thus suggesting the possibility that system performance can be enhanced if a rectifier is introduced.

Keywords: Waste heat recovery, Heat Pump.

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Authors: Lei Zhang, Wen-jun Ruan, Hao Wang, Peng-xin Wang

Abstract:

The source of the jet noise is generated by rocket exhaust plume during rocket engine testing. A domain decomposition approach is applied to the jet noise prediction in this paper. The aerodynamic noise coupling is based on the splitting into acoustic sources generation and sound propagation in separate physical domains. Large Eddy Simulation (LES) is used to simulate the supersonic jet flow. Based on the simulation results of the flow-fields, the jet noise distribution of the sound pressure level is obtained by applying the Ffowcs Williams-Hawkings (FW-H) acoustics equation and Fourier transform. The calculation results show that the complex structures of expansion waves, compression waves and the turbulent boundary layer could occur due to the strong interaction between the gas jet and the ambient air. In addition, the jet core region, the shock cell and the sound pressure level of the gas jet increase with the nozzle size increasing. Importantly, the numerical simulation results of the far-field sound are in good agreement with the experimental measurements in directivity.

Keywords: Supersonic gas jet, Large Eddy Simulation(LES), acoustic noise, Ffowcs Williams-Hawkings (FW-H) equations, nozzle size.

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Authors: S. Sfarni, E. Bellenger, J. Fortin, M. Guessasma

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The use of the mechanical simulation (in particular the finite element analysis) requires the management of assumptions in order to analyse a real complex system. In finite element analysis (FEA), two modeling steps require assumptions to be able to carry out the computations and to obtain some results: the building of the physical model and the building of the simulation model. The simplification assumptions made on the analysed system in these two steps can generate two kinds of errors: the physical modeling errors (mathematical model, domain simplifications, materials properties, boundary conditions and loads) and the mesh discretization errors. This paper proposes a mesh adaptive method based on the use of an h-adaptive scheme in combination with an error estimator in order to choose the mesh of the simulation model. This method allows us to choose the mesh of the simulation model in order to control the cost and the quality of the finite element analysis.

Keywords: Finite element, discretization errors, adaptivity.

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Authors: Yanqin Chen, Chao Jiang, Chongdu Cho

Abstract:

This research presents the three-dimensional mechanical characteristics of a commercial gas diffusion layer by experiment and simulation results. Although the mechanical performance of gas diffusion layers has attracted much attention, its reliability and accuracy are still a major challenge. With the help of simulation analysis methods, it is beneficial to the gas diffusion layer’s extensive commercial development and the overall stress analysis of proton electrolyte membrane fuel cells during its pre-production design period. Therefore, in this paper, a three-dimensional constitutive model of a commercial gas diffusion layer, including its material stiffness matrix parameters, is developed and coded, in the user-defined material model of a commercial finite element method software for simulation. Then, the model is validated by comparing experimental results as well as simulation outcomes. As a result, both the experimental data and simulation results show a good agreement with each other, with high accuracy.

Keywords: Gas diffusion layer, proton electrolyte membrane fuel cell, stiffness matrix, three-dimensional mechanical characteristics, user-defined material model.

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Authors: Minky Son, Chanin Park, Ayoung Baek, Shalini John, Keun Woo Lee

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3-hydroxy-3-methylglutaryl coenzyme A reductase (HMGR) catalyzes the conversion of HMG-CoA to mevalonate using NADPH and the enzyme is involved in rate-controlling step of mevalonate. Inhibition of HMGR is considered as effective way to lower cholesterol levels so it is drug target to treat hypercholesterolemia, major risk factor of cardiovascular disease. To discover novel HMGR inhibitor, we performed structure-based pharmacophore modeling combined with molecular dynamics (MD) simulation. Four HMGR inhibitors were used for MD simulation and representative structure of each simulation were selected by clustering analysis. Four structure-based pharmacophore models were generated using the representative structure. The generated models were validated used in virtual screening to find novel scaffolds for inhibiting HMGR. The screened compounds were filtered by applying drug-like properties and used in molecular docking. Finally, four hit compounds were obtained and these complexes were refined using energy minimization. These compounds might be potential leads to design novel HMGR inhibitor.

Keywords: Anti-hypercholesterolemia drug, HMGR inhibitor, Molecular dynamics simulation, Structure-based pharmacophore modeling.

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Authors: Andrej Golowin, Viktor Denk, Axel Riepe

Abstract:

Solid fan blades and discs in aero engines are subjected to high combined low and high cycle fatigue loads especially around the contact areas between blade and disc. Therefore, special coatings (e.g. dry film lubricant) and surface treatments (e.g. shot peening or laser shock peening) are applied to increase the strength with respect to combined cyclic fatigue and fretting fatigue, but also to improve damage tolerance capability. The traditional deterministic damage tolerance assessment based on fracture mechanics analysis, which treats service damage as an initial crack, often gives overly conservative results especially in the presence of vibratory stresses. A probabilistic damage tolerance methodology using crack initiation data has been developed for fan discs exposed to relatively high vibratory stresses in cross- and tail-wind conditions at certain resonance speeds for limited time periods. This Monte-Carlo based method uses a damage databank from similar designs, measured vibration levels at typical aircraft operations and wind conditions and experimental crack initiation data derived from testing of artificially damaged specimens with representative surface treatment under combined fatigue conditions. The proposed methodology leads to a more realistic prediction of the minimum damage tolerance life for the most critical locations applicable to modern fan disc designs.

Keywords: Damage tolerance, Monte-Carlo method, fan blade and disc, laser shock peening.

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