Search results for: simulations study

Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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Authors: Radek Doubrava, Roman Ruzek

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Nonstandard tests are necessary for analyses and verification of new developed structural and technological solutions with application of composite materials. One of the most critical primary structural parts of a typical aerospace structure is T-joint. This structural element is loaded mainly in shear, bending, peel and tension. The paper is focused on the shear loading simulations. The aim of the work is to obtain a representative uniform distribution of shear loads along T-joint during the mechanical testing is. A new design of T-joint test procedure, numerical simulation and optimization of representative boundary conditions are presented. The different conditions and inaccuracies both in simulations and experiments are discussed. The influence of different parameters on stress and strain distributions is demonstrated on T-joint made of CFRP (carbon fiber reinforced plastic). A special test rig designed by VZLU (Aerospace Research and Test Establishment) for T-shear test procedure is presented.

Keywords: T-joint, shear, composite, mechanical testing, finite element analysis, methodology

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Authors: Muhsin Kizhisseri, Jorg Schluter, Saleh Gharie

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Atherosclerosis is the main reason of stroke, which is one of the deadliest diseases in the world. The carotid artery in the brain is the prominent location for atherosclerotic progression, which hinders the blood flow into the brain. The inclusion of computational fluid dynamics (CFD) into the diagnosis cycle to understand the hemodynamics of the patient-specific carotid artery can give insights into stroke prediction. Realistic outlet boundary conditions are an inevitable part of the numerical simulations, which is one of the major factors in determining the accuracy of the CFD results. The Windkessel model-based outlet boundary conditions can give more realistic characteristics of the distal vascular branches of the carotid artery, such as the resistance to the blood flow and compliance of the distal arterial walls. This study aims to find the most influential distal branches of the carotid artery by using the Windkessel model parameters in the outlet boundary conditions. The parametric study approach to Windkessel model parameters can include the geometrical features of the distal branches, such as radius and length. The incorporation of the variations of the geometrical features of the major distal branches such as the middle cerebral artery, anterior cerebral artery, and ophthalmic artery through the Windkessel model can aid in identifying the most influential distal branch in the carotid artery. The results from this study can help physicians and stroke neurologists to have a more detailed and accurate judgment of the patient's condition.

Keywords: stroke, carotid artery, computational fluid dynamics, patient-specific, Windkessel model, distal vascular branches

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Authors: G. M. Contessa, L. Lepore, G. Gandolfo, C. Poggi, N. Cherubini, R. Remetti, S. Sandri

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Practical guidelines are provided in this work for the safe use of a portable d-t Thermo Scientific MP-320 neutron generator producing pulsed 14.1 MeV neutron beams. The neutron generator’s emission was tested experimentally and reproduced by MCNPX Monte Carlo code. Simulations were particularly accurate, even generator’s internal components were reproduced on the basis of ad-hoc collected X-ray radiographic images. Measurement campaigns were conducted under different standard experimental conditions using an LB 6411 neutron detector properly calibrated at three different energies, and comparing simulated and experimental data. In order to estimate the dose to the operator vs. the operating conditions and the energy spectrum, the most appropriate value of the conversion factor between neutron fluence and ambient dose equivalent has been identified, taking into account both direct and scattered components. The results of the simulations show that, in real situations, when there is no information about the neutron spectrum at the point where the dose has to be evaluated, it is possible - and in any case conservative - to convert the measured value of the count rate by means of the conversion factor corresponding to 14 MeV energy. This outcome has a general value when using this type of generator, enabling a more accurate design of experimental activities in different setups. The increasingly widespread use of this type of device for industrial and medical applications makes the results of this work of interest in different situations, especially as a support for the definition of appropriate radiation protection procedures and, in general, for risk analysis.

Keywords: instrumentation and monitoring, management of radiological safety, measurement of individual dose, radiation protection of workers

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Authors: Zeeshan Ahmed, Ajinkya Sarode, Pratik Basarkar, Atul Bhargav, Debjyoti Banerjee

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The use of CO₂ in oil recovery and in CO₂ capture and storage is gaining traction in recent years. These applications involve heat transfer between CO₂ and the base fluid, and hence, there arises a need to improve the thermal conductivity of CO₂ to increase the process efficiency and reduce cost. One way to improve the thermal conductivity is through nanoparticle addition in the base fluid. The nanofluid model in this study consisted of copper (Cu) nanoparticles in varying concentrations with CO₂ as a base fluid. No experimental data are available on thermal conductivity of CO₂ based nanofluid. Molecular dynamics (MD) simulations are an increasingly adopted tool to perform preliminary assessments of nanoparticle (NP) fluid interactions. In this study, the effect of the formation of a nanolayer (or molecular layering) at the gas-solid interface on thermal conductivity is investigated using equilibrium MD simulations by varying NP diameter and keeping the volume fraction (1.413%) of nanofluid constant to check the diameter effect of NP on the nanolayer and thermal conductivity. A dense semi-solid fluid layer was seen to be formed at the NP-gas interface, and the thickness increases with increase in particle diameter, which also moves with the NP Brownian motion. Density distribution has been done to see the effect of nanolayer, and its thickness around the NP. These findings are extremely beneficial, especially to industries employed in oil recovery as increased thermal conductivity of CO₂ will lead to enhanced oil recovery and thermal energy storage.

Keywords: copper-CO2 nanofluid, molecular dynamics simulation, molecular interfacial layer, thermal conductivity

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Authors: Cha’o-Kuang Chen, Ching-Chang Cho

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This paper investigates the natural convection heat transfer performance in a complex-wavy-wall cavity filled with power-law fluid. In performing the simulations, the continuity, Cauchy momentum and energy equations are solved subject to the Boussinesq approximation using a finite volume method. The simulations focus specifically on the effects of the flow behavior index in the power-law model and the Rayleigh number on the flow streamlines, isothermal contours and mean Nusselt number within the cavity. The results show that pseudoplastic fluids have a better heat transfer performance than Newtonian or dilatant fluids. Moreover, it is shown that for Rayleigh numbers greater than Ra=103, the mean Nusselt number has a significantly increase as the flow behavior index is decreased.

Keywords: non-Newtonian fluid, power-law fluid, natural convection, heat transfer enhancement, cavity, wavy wall

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Authors: Raju Murugan, Pankaj S. Kolhe

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The present study is mainly focusing on the numerical simulation of Flow Blurring (FB) twin fluid injection concept was proposed by Ganan-Calvo, which involves back flow atomization based on global bifurcation of liquid and gas streams, thus creating two-phase flow near the injector exit. The interesting feature of FB injector spray is an insignificant effect of variation in atomizing air to liquid ratio (ALR) on a spray cone angle. Besides, FB injectors produce a nearly uniform spatial distribution of mean droplet diameter and are least susceptible to variation in thermo-physical properties of fuels, making it a perfect candidate for fuel flexible combustor development. The FB injector working principle has been realized through experimental flow visualization techniques only. The present study explores potential of ANSYS Fluent based Large Eddy Simulation(LES) with volume of fluid (VOF) method to investigate two-phase flow just upstream of injector dump plane and spray quality immediate downstream of injector dump plane. Note that, water and air represent liquid and gas phase in all simulations and ALR is varied by changing the air mass flow rate alone. Preliminary results capture two phase flow just upstream of injector dump plane and qualitative agreement is observed with the available experimental literature.

Keywords: flow blurring twin fluid atomization, large eddy simulation, volume of fluid, air to liquid ratio

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Authors: Avinash Chaudhary, Akhilesh Gupta, Surendra Kumar, Ravi Kumar

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This paper presents the numerical study on Jatropha oil pool fire in a compartment. A fire experiment with jatropha oil was conducted in a compartment of size 4 m x 4 m x m to study the fire development and temperature distribution. Fuel is burned in the center of the compartment in a pool diameter of 0.5 m with an initial fuel depth of 0.045 m. Corner temperature in the compartment, doorway temperature and hot gas layer temperature at various locations are measured. Numerical simulations were carried out using Fire Dynamics Simulator (FDS) software at grid size of 0.05 m, 0.12 m and for performing simulation heat release rate of jatropha oil measured using mass loss method were inputted into FDS. Experimental results shows that like other fuel fires, the whole combustion process can be divided into four stages: initial stage, growth stage, steady profile or developed phase and decay stage. The fire behavior shows two zone profile where upper zone consists of mainly hot gases while lower zone is relatively at colder side. In this study, predicted temperatures from simulation are in good agreement in upper zone of compartment. Near the interface of hot and cold zone, deviations were reported between the simulated and experimental results which is probably due to the difference between the predictions of smoke layer height by FDS. Also, changing the grid size from 0.12 m to 0.05 m does not show any effect in temperatures at upper zone while in lower zone, grid size of 0.05 m showed satisfactory agreement with experimental results. Numerical results showed that calculated temperatures at various locations matched well with the experimental results. On the whole, an effective method is provided with reasonable results to study the burning characteristics of jatropha oil with numerical simulations.

Keywords: jatropha oil, compartment fire, heat release rate, FDS (fire dynamics simulator), numerical simulation

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Authors: Gyula I. Tóth, Shaho Abdalla

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Even though numerical simulations indeed have a significant precursory/supportive role in exploring the disordered phase displaying no long-range order in pattern formation models, studying the stability properties of this phase and determining the order of the ordered-disordered phase transition in these models necessitate an analytical description of the disordered phase. First, we will present the results of a comprehensive statistical analysis of a large number (1,000-10,000) of numerical simulations in the Swift-Hohenberg model, where the bulk disordered (or amorphous) phase is stable. We will show that the average free energy density (over configurations) converges, while the variance of the energy density vanishes with increasing system size in numerical simulations, which suggest that the disordered phase is a thermodynamic phase (i.e., its properties are independent of the configuration in the macroscopic limit). Furthermore, the structural analysis of this phase in the Fourier space suggests that the phase can be modeled by a colored isotropic Gaussian noise, where any instant of the noise describes a possible configuration. Based on these results, we developed the general mathematical framework of finding a pool of solutions to partial differential equations in the sense of continuous probability measure, which we will present briefly. Applying the general idea to the Swift-Hohenberg model we show, that the amorphous phase can be found, and its properties can be determined analytically. As the general mathematical framework is not restricted to continuum theories, we hope that the proposed methodology will open a new chapter in studying disordered phases.

Keywords: fundamental theory, mathematical physics, continuum models, analytical description

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Authors: Zhou Xiong, Kang Shao Bo, Yang Bo

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To date, high-performance structural steel has been widely used for columns in construction practices due to its significant advantages over conventional steel. However, the same design approach with conventional steel columns is still adopted in the design of high-performance steel columns. As a result, its superior properties cannot be fully considered in design. This paper conducts a test and finite element analysis on the overall stability behaviour of welded Q460GJ steel box columns. In the test, four steel columns with different slenderness and width-to-thickness ratio were compressed under an axial compression testing machine. And finite element models were established in which material nonlinearity and residual stress distributions of test columns were included. Then, comparisons were made between test results and finite element result, it showed that finite element analysis results are agree well with the test result. It means that the test and finite element model are reliable. Then, we compared the test result with the design value calculated by current code, the result showed that Q460GJ steel box columns have the higher overall buckling capacity than the design value. It is necessary to update the design curves for Q460GJ steel columns so that the overall stability capacity of Q460GJ box columns can be designed appropriately.

Keywords: axial compression, box columns, global buckling, numerical simulations, Q460GJ steel

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Authors: Mohammad A. Bani-Khaled

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

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

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Authors: O. Hinrichs, H. Franz, G. Reiter

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Electron guns have a key function in a series of thermal processes, like EB (electron beam) melting, evaporation or welding. These techniques need a high-intensity continuous electron beam that defocuses itself due to high space charge forces. A proper beam transport throughout the magnetic focusing system can be ensured by a space charge compensation via residual gas ions. The different pressure stages in the EB gun cause various degrees of compensation. A numerical model was installed to simulate realistic charge distributions within the beam by using CST-Particle Studio code. We will present current status of beam dynamic simulations. This contribution will focus on the creation of space charge ions and their influence on beam and gun components. Furthermore, the beam transport in the gun will be shown for different beam parameters. The electron source allows to produce beams with currents of 3 A to 15 A and energies of 40 keV to 45 keV.

Keywords: beam dynamic simulation, space charge compensation, thermionic electron source, EB melting, EB thermal processing

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Authors: Paweł Strzępek, Małgorzata Zasadzińska, Szymon Kordaszewski, Wojciech Ściężor

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The constant tendency toward the materials properties improvement nowadays creates opportunities for the scientists, and furthermore the manufacturers all over the world to design, form and produce new alloys almost every day. Considering the fact that companies all over the world look for alloys with the highest values of mechanical properties coexisting with a reasonable electrical conductivity made it necessary to develop new materials based on copper, such as copper magnesium alloys with over 2 wt. % of Mg. Though, before such new material may be mass produced it must undergo a series of tests in order to determine the production technology and its parameters. The presented study is based on the numerical simulations calculated with the use of finite element method analysis, where the geometry of the cooling system, the material used to produce the cooling system and the surface quality of the graphite crystallizer at the place of contact with the cooling system and its influence on the temperatures throughout the continuous casting process is being investigated. The calculated simulations made it possible to propose the optimal set of equipment necessary for the continuous casting process to be carried out in laboratory conditions with various casting parameters and to determine basic materials properties of the obtained alloys such as hardness, electrical conductivity and homogeneity of the chemical composition. The authors are grateful for the financial support provided by The National Centre for Research and Development – Research Project No. LIDER/33/0121/L-11/19/NCBR/2020.

Keywords: CuMg alloys, continuous casting, temperature analysis, finite element method

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Authors: Arunima Verma, Padmabati Mondal

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Serotonin-receptor binding plays a key role in several neurological and biological processes, including mood, sleep, hunger, cognition, learning, and memory. In this article, we performed molecular dynamics simulation to examine the key residues that play an essential role in the binding of serotonin to the G-protein-coupled 5-HT₁ᴮ receptor (5-HT₁ᴮ R) via electrostatic interactions. An end-point free energy calculation method (MM-PBSA) determines the stability of the 5-HT1B R due to serotonin binding. The single-point mutation of the polar or charged amino acid residues (Asp129, Thr134) on the binding sites and the calculation of binding free energy validate the importance of these residues in the stability of the serotonin-receptor complex. Principal component analysis indicates the serotonin-bound 5-HT1BR is more stabilized than the apo-receptor in terms of dynamical changes. The difference dynamic cross-correlations map shows the correlation between the transmembrane and mini-Go, which indicates signal transduction happening between mini-Go and the receptor. Allosteric communication reveals the key nodes for signal transduction in 5-HT1BR. These results provide useful insights into the signal transduction pathways and mutagenesis study to regulate the functionality of the complex. The developed protocols can be applied to study local non-covalent interactions and long-range allosteric communications in any protein-ligand system for computer-aided drug design.

Keywords: allostery, CADD, MD simulations, MM-PBSA

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Authors: Nir Wittenberg, Moshe Farhi

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This mixed-methods study examines the integration of artificial intelligence (AI) tools in a first-year social work course to assess their potential for enhancing professional knowledge and skills. The incorporation of digital technologies, such as AI, in social work interventions, training, and research has increased, with the expectation that AI will become as commonplace as email and mobile phones. However, policies and ethical guidelines regarding AI, as well as empirical evaluations of its usefulness, are lacking. As AI is gradually being adopted in the field, it is prudent to explore AI thoughtfully in alignment with pedagogical goals. The outcomes assessed include professional identity, course satisfaction, and motivation. AI offers unique reflective learning opportunities through personalized simulations, feedback, and queries to complement face-to-face lessons. For instance, AI simulations provide low-risk practices for situations such as client interactions, enabling students to build skills with less stress. However, it is essential to recognize that AI alone cannot ensure real-world competence or cultural sensitivity. Outcomes related to student learning, experience, and perceptions will help to elucidate the best practices for AI integration, guiding faculty, and advancing pedagogical innovation. This strategic integration of selected AI technologies is expected to diversify course methodology, improve learning outcomes, and generate new evidence on AI’s educational utility. The findings will inform faculty seeking to thoughtfully incorporate AI into teaching and learning.

Keywords: artificial intelligence (AI), social work education, students, developing a professional identity, ethical considerations

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Authors: M. Kessi

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We investigated the effect of the magnetic field on carrier transport phenomena in the transistor channel region of Double-Gate Metal-Oxide-Semiconductor Field-Effect Transistor (MOSFET). This explores the Lorentz force and basic physical properties of solids exposed to a constant external magnetic field. The magnetic field modulates the electrons and potential distribution in the case of silicon Tunnel FETs. This modulation shows up in the device's external electrical characteristics such as ON current (ION), subthreshold leakage current (IOF), the threshold voltage (VTH), the magneto-transconductance (gm) and the output magneto-conductance (gDS) of Tunnel FET. Moreover, the channel doping concentration and potential distribution are obtained using the numerical method by solving Poisson’s transport equation in 3D modules semiconductor magnetic sensors available in Silvaco TCAD tools. The numerical simulations of the magnetic nano-sensors are relatively new. In this work, we present the results of numerical simulations based on 3D magnetic sensors. The results show excellent accuracy comportment and good agreement compared with that obtained in the experimental study of MOSFETs technology.

Keywords: single-gate MOSFET, magnetic field, hall field, Lorentz force

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Authors: Divya Vats, Sanjay Mahajani

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The clarification of sugarcane juice plays a pivotal role in the production of non-centrifugal sugar (NCS), profoundly influencing the quality of the final NCS product. In this study, we have investigated the kinetics and mathematical modeling of the batch clarification process. The turbidity of the clarified cane juice (NTU) emerges as the determinant of the end product’s color. Moreover, this parameter underscores the significance of considering other variables as performance indicators for accessing the efficacy of the clarification process. Temperature-controlled experiments were meticulously conducted in a laboratory-scale batch mode. The primary objective was to discern the essential and optimized parameters crucial for augmenting the clarity of cane juice. Additionally, we explored the impact of pH and flocculant loading on the kinetics. Particle Image Velocimetry (PIV) is employed to comprehend the particle-particle and fluid-particle interaction. This technique facilitated a comprehensive understanding, paving the way for the subsequent multiphase computational fluid dynamics (CFD) simulations using the Eulerian-Lagrangian approach in the Ansys fluent. Impressively, these simulations accurately replicated comparable velocity profiles. The final mechanism of this study helps to make a mathematical model and presents a valuable framework for transitioning from the traditional batch process to a continuous process. The ultimate aim is to attain heightened productivity and unwavering consistency in product quality.

Keywords: non-centrifugal sugar, particle image velocimetry, computational fluid dynamics, mathematical modeling, turbidity

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Authors: Mohamed Ali Abdennadher

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Digital rock physics, an emerging field leveraging advanced imaging and numerical techniques, offers a promising approach to investigating the mechanical properties of granular materials without extensive physical experiments. This study focuses on using X-Ray Computed Tomography (CT) to capture the three-dimensional (3D) structure of coarse-grained soil at the particle level, combined with finite element analysis (FEA) to simulate the soil's behavior under compression. The primary goal is to establish a reliable virtual testing framework that can replicate laboratory results and offer deeper insights into soil mechanics. The methodology involves acquiring high-resolution CT scans of coarse-grained soil samples to visualize internal particle morphology. These CT images undergo processing through noise reduction, thresholding, and watershed segmentation techniques to isolate individual particles, preparing the data for subsequent analysis. A custom Python script is employed to extract particle shapes and conduct a statistical analysis of particle size distribution. The processed particle data then serves as the basis for creating a finite element model comprising approximately 500 particles subjected to one-dimensional compression. The FEA simulations explore the effects of mesh refinement and friction coefficient on stress distribution at grain contacts. A multi-layer meshing strategy is applied, featuring finer meshes at inter-particle contacts to accurately capture mechanical interactions and coarser meshes within particle interiors to optimize computational efficiency. Despite the known challenges in parallelizing FEA to high core counts, this study demonstrates that an appropriate domain-level parallelization strategy can achieve significant scalability, allowing simulations to extend to very high core counts. The results show a strong correlation between the finite element simulations and laboratory compression test data, validating the effectiveness of the virtual experiment approach. Detailed stress distribution patterns reveal that soil compression behavior is significantly influenced by frictional interactions, with frictional sliding, rotation, and rolling at inter-particle contacts being the primary deformation modes under low to intermediate confining pressures. These findings highlight that CT data analysis combined with numerical simulations offers a robust method for approximating soil behavior, potentially reducing the need for physical laboratory experiments.

Keywords: X-Ray computed tomography, finite element analysis, soil compression behavior, particle morphology

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Authors: Narendra Akhadkar, Silvestre Cano, Christophe Gourru

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Injection-molded parts are widely used in power system protection products. One of the biggest challenges in an injection molding process is shrinkage and warpage of the molded parts. All these geometrical variations may have an adverse effect on the quality of the product, functionality, cost, and time-to-market. The situation becomes more challenging in the case of intricate shapes and in mass production using multi-cavity tools. To control the effects of shrinkage and warpage, it is very important to correctly find out the input parameters that could affect the product performance. With the advances in the computer-aided engineering (CAE), different tools are available to simulate the injection molding process. For our case study, we used the MoldFlow insight tool. Our aim is to predict the spread of the functional dimensions and geometrical variations on the part due to variations in the input parameters such as material viscosity, packing pressure, mold temperature, melt temperature, and injection speed. The input parameters may vary during batch production or due to variations in the machine process settings. To perform the accurate product assembly variation simulation, the first step is to perform an individual part variation simulation to render realistic tolerance ranges. In this article, we present a method to simulate part variations coming from the input parameters variation during batch production. The method is based on computer simulations and experimental validation using the full factorial design of experiments (DoE). The robustness of the simulation model is verified through input parameter wise sensitivity analysis study performed using simulations and experiments; all the results show a very good correlation in the material flow direction. There exists a non-linear interaction between material and the input process variables. It is observed that the parameters such as packing pressure, material, and mold temperature play an important role in spread on functional dimensions and geometrical variations. This method will allow us in the future to develop accurate/realistic virtual prototypes based on trusted simulated process variation and, therefore, increase the product quality and potentially decrease the time to market.

Keywords: correlation, molding process, tolerance, sensitivity analysis, variation simulation

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Authors: Dicko Ali Hamadi, Tong-Yette Nicolas, Gilles Benjamin, Faure Francois, Palombi Olivier

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A novel hybrid model of the lumbar spine, allowing fast static and dynamic simulations of the disc pressure and the spine mobility, is introduced in this work. Our contribution is to combine rigid bodies, deformable finite elements, articular constraints, and springs into a unique model of the spine. Each vertebra is represented by a rigid body controlling a surface mesh to model contacts on the facet joints and the spinous process. The discs are modeled using a heterogeneous tetrahedral finite element model. The facet joints are represented as elastic joints with six degrees of freedom, while the ligaments are modeled using non-linear one-dimensional elastic elements. The challenge we tackle is to make these different models efficiently interact while respecting the principles of Anatomy and Mechanics. The mobility, the intradiscal pressure, the facet joint force and the instantaneous center of rotation of the lumbar spine are validated against the experimental and theoretical results of the literature on flexion, extension, lateral bending as well as axial rotation. Our hybrid model greatly simplifies the modeling task and dramatically accelerates the simulation of pressure within the discs, as well as the evaluation of the range of motion and the instantaneous centers of rotation, without penalizing precision. These results suggest that for some types of biomechanical simulations, simplified models allow far easier modeling and faster simulations compared to usual full-FEM approaches without any loss of accuracy.

Keywords: hybrid, modeling, fast simulation, lumbar spine

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Authors: Nizar Tayem, AbuMuhammad Moinuddeen, Ahmed A. Hussain, Redha M. Radaydeh

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This research paper introduces an approach for estimating the direction of arrival (DOA) of multiple RF noncoherent sources in a uniform linear array (ULA). The proposed method utilizes a Capon-like estimation algorithm and incorporates LU decomposition to enhance the accuracy of DOA estimation while significantly reducing computational complexity compared to existing methods like the Capon method. Notably, the proposed method does not require prior knowledge of the number of sources. To validate its effectiveness, the proposed method undergoes validation through both software simulations and practical experimentation on a prototype testbed constructed using a software-defined radio (SDR) platform and GNU Radio software. The results obtained from MATLAB simulations and real-time experiments provide compelling evidence of the proposed method's efficacy.

Keywords: DOA estimation, real-time validation, software defined radio, computational complexity, Capon's method, GNU radio

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Authors: Keltoum Bouherine, Olivier Leroy

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The present work is dedicated to study a three–dimensional (3D) self-consistent fluid simulation of microwave discharges of argon plasma in PECVD reactor. The model solves the Maxwell’s equations, continuity equations for charged species and the electron energy balance equation, coupled with Poisson’s equation, and Navier-Stokes equations by finite element method, using COMSOL Multiphysics software. In this study, the simulations yield the profiles of plasma components as well as the charge densities and electron temperature, the electric field, the gas velocity, and gas temperature. The results show that the microwave plasma reactor is outside of local thermodynamic equilibrium.The present work is dedicated to study a three–dimensional (3D) self-consistent fluid simulation of microwave discharges of argon plasma in PECVD reactor. The model solves the Maxwell’s equations, continuity equations for charged species and the electron energy balance equation, coupled with Poisson’s equation, and Navier-Stokes equations by finite element method, using COMSOL Multiphysics software. In this study, the simulations yield the profiles of plasma components as well as the charge densities and electron temperature, the electric field, the gas velocity, and gas temperature. The results show that the microwave plasma reactor is outside of local thermodynamic equilibrium.

Keywords: electron density, electric field, microwave plasma reactor, gas velocity, non-equilibrium plasma

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Authors: Christian Klettner, Ian Eames, Tristan Robinson

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Tsunami is characterised by their very long time periods and can have devastating consequences when these inundate through built-up coastal regions as in the 2004 Indian Ocean and 2011 Tohoku Tsunami. This work aims to investigate the effect of these long waves on the flow through and around a group of buildings, which are abstracted to circular cylinders. The research approach used in this study was using experiments and numerical simulations. Large-scale experiments were carried out at HR Wallingford. The novelty of these experiments is (I) the number of bodies present (up to 64), (II) the long wavelength of the input waves (80 seconds) and (III) the width of the tank (4m) which gives the unique opportunity to investigate three length scales, namely the diameter of the building, the diameter of the array and the width of the tank. To complement the experiments, dam break flow past the same arrays is investigated using three-dimensional numerical simulations in OpenFOAM. Dam break flow was chosen as it is often used as a surrogate for the tsunami in previous research and is used here as there are well defined initial conditions and high quality previous experimental data for the case of a single cylinder is available. The focus of this work is to better understand the effect of the solid void fraction on the force and flow through and around the array. New qualitative and quantitative diagnostics are developed and tested to analyse the complex coupled interaction between the cylinders.

Keywords: computational fluid dynamics, tsunami, forces, complex geometry

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Authors: Won Yeol Choi, Sangmo Kang

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The propulsion of a bacterial flagellum in a viscous fluid has attracted many interests in the field of biological hydrodynamics, but remains yet fully understood and thus still a challenging problem. In this study, therefore, we have numerically investigated the flow around a steadily rotating micro-sized spring to further understand such bacterial flagellum propulsion. Note that a bacterium gains thrust (propulsive force) by rotating the flagellum connected to the body through a bio motor to move forward. For the investigation, we convert the spring model from the micro scale to the macro scale using a similitude law (scale law) and perform simulations on the converted macro-scale model using a commercial software package, CFX v13 (ANSYS). To scrutinize the propulsion characteristics of the flagellum through the simulations, we make parameter studies by changing some flow parameters, such as the pitch, helical radius and rotational speed of the spring and the Reynolds number (or fluid viscosity), expected to affect the thrust force experienced by the rotating spring. Results show that the propulsion characteristics depend strongly on the parameters mentioned above. It is observed that the forward thrust increases in a linear fashion with either of the rotational speed or the fluid viscosity. In addition, the thrust is directly proportional to square of the helical radius and but the thrust force is increased and then decreased based on the peak value to the pitch. Finally, we also present the appropriate flow and pressure fields visualized to support the observations.

Keywords: fluid viscosity, hydrodynamics, similitude, propulsive force

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Authors: Tobias Beyer, Christoph Friedrich

Abstract:

Modern simulation methodology using finite element models is nowadays a recognized tool for product design/optimization. Likewise, manufacturing process design is increasingly becoming the focus of simulation methodology in order to enable sustainable results based on reduced real-life tests here as well. In this article, two process simulations -radial riveting and roller burnishing- used for mechanical joining of components are explained. In the first step, the required boundary conditions are developed and implemented in the respective simulation models. This is followed by process space validation. With the help of the validated models, the interdependencies of the input parameters are investigated and evaluated by means of sensitivity analyses. Limit case investigations are carried out and evaluated with the aid of the process simulations. Likewise, a comparison of the two joining methods to each other becomes possible.

Keywords: FEM, model-based process development, process simulation, radial riveting, roller burnishing, sensitivity analysis

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Authors: D. He, Y. Pang, G. Lodewijks

Abstract:

Belt conveyors play an important role in continuous dry bulk material transport, especially at the mining industry. Speed control is expected to reduce the energy consumption of belt conveyors. Transient operation is the operation of increasing or decreasing conveyor speed for speed control. According to literature review, current research rarely takes the conveyor dynamics in transient operation into account. However, in belt conveyor speed control, the conveyor dynamic behaviors are significantly important since the poor dynamics might result in risks. In this paper, the potential risks in transient operation will be analyzed. An existing finite element model will be applied to build a conveyor model, and simulations will be carried out to analyze the conveyor dynamics. In order to realize the soft speed regulation, Harrison’s sinusoid acceleration profile will be applied, and Lodewijks estimator will be built to approximate the required acceleration time. A long inclined belt conveyor will be studied with two major simulations. The conveyor dynamics will be given.

Keywords: belt conveyor , speed control, transient operation, dynamics

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Authors: N. Dumitru, S. Dumitru, C. Copilusi, N. Ploscaru

Abstract:

On this research, experimental analyses have been performed in order to determine the oil pump mechanism dynamics and stability from an oil unit mechanical structure. The experimental tests were focused on the vibrations which occur inside of the rod element during functionality of the oil pump unit. The oil pump mechanism dynamic parameters were measured and also determined through numerical computations. Entire research is based on the oil pump unit mechanical system virtual prototyping. For a complete analysis of the mechanism, the frequency dynamic response was identified, mainly for the mechanism driven element, based on two methods: processing and virtual simulations with MSC Adams aid and experimental analysis. In fact, through this research, a complete methodology is presented where numerical simulations of a mechanism with deformed elements are developed on a dynamic mode and these can be correlated with experimental tests.

Keywords: modal dynamic analysis, oil pump, vibrations, flexible elements, frequency response

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Authors: Philip Symonds, Jon Taylor, Zaid Chalabi, Michael Davies

Abstract:

With the world climate projected to warm and major cities in developing countries becoming increasingly populated and polluted, governments are tasked with the problem of overheating and air quality in residential buildings. This paper presents the development of an adaptable model of these risks. Simulations are performed using the EnergyPlus building physics software. An accurate metamodel is formed by randomly sampling building input parameters and training on the outputs of EnergyPlus simulations. Metamodels are used to vastly reduce the amount of computation time required when performing optimisation and sensitivity analyses. Neural Networks (NNs) are compared to a Radial Basis Function (RBF) algorithm when forming a metamodel. These techniques were implemented using the PyBrain and scikit-learn python libraries, respectively. NNs are shown to perform around 15% better than RBFs when estimating overheating and air pollution metrics modelled by EnergyPlus.

Keywords: neural networks, radial basis functions, metamodelling, python machine learning libraries

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Authors: R. Pravin Kumar, L. Roopa

Abstract:

Enzymes are molecular machines used in various industries such as pharmaceuticals, cosmetics, food and animal feed, paper and leather processing, biofuel, and etc. Nevertheless, this has been possible only by the breath-taking efforts of the chemists and biologists to evolve/engineer these mysterious biomolecules to work the needful. Main agenda of this enzyme engineering project is to derive screening and selection tools to obtain focused libraries of enzyme variants with desired qualities. The methodologies for this research include the well-established directed evolution, rational redesign and relatively less established yet much faster and accurate insilico methods. This concept was initiated as a Receptor Rependent-4Dimensional Quantitative Structure Activity Relationship (RD-4D-QSAR) to predict kinetic properties of enzymes and extended here to study transaminase by a 7D QSAR approach. Induced-fit scenarios were explored using Quantum Mechanics/Molecular Mechanics (QM/MM) simulations which were then placed in a grid that stores interactions energies derived from QM parameters (QMgrid). In this study, the mutated enzymes were immersed completely inside the QMgrid and this was combined with solvation models to predict descriptors. After statistical screening of descriptors, QSAR models showed > 90% specificity and > 85% sensitivity towards the experimental activity. Mapping descriptors on the enzyme structure revealed hotspots important to enhance the enantioselectivity of the enzyme.

Keywords: QMgrid, QM/MM simulations, RD-4D-QSAR, transaminase

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Authors: Wenya Shu, Ilinca Stanciulescu

Abstract:

Carbon nanotubes (CNTs) possess attractive properties, such as high stiffness and strength, and high thermal and electrical conductivities, making them promising filler in multifunctional nanocomposites. Although CNTs can be efficient reinforcements, the expected level of mechanical performance of CNT-polymers is not often reached in practice due to the poor mechanical behavior of the CNT-polymer interfaces. It is believed that the interactions of CNT and polymer mainly result from the Van der Waals force. The interface debonding is a fracture and delamination phenomenon. Thus, the cohesive zone modeling (CZM) is deemed to give good capture of the interface behavior. The detailed, cohesive zone modeling provides an option to consider the CNT-matrix interactions, but brings difficulties in mesh generation and also leads to high computational costs. Homogenized models that smear the fibers in the ground matrix and treat the material as homogeneous are studied in many researches to simplify simulations. But based on the perfect interface assumption, the traditional homogenized model obtained by mixing rules severely overestimates the stiffness of the composite, even comparing with the result of the CZM with artificially very strong interface. A mechanical model that can take into account the interface debonding and achieve comparable accuracy to the CZM is thus essential. The present study first investigates the CNT-matrix interactions by employing cohesive zone modeling. Three different coupled CZM laws, i.e., bilinear, exponential and polynomial, are considered. These studies indicate that the shapes of the CZM constitutive laws chosen do not influence significantly the simulations of interface debonding. Assuming a bilinear traction-separation relationship, the debonding process of single CNT in the matrix is divided into three phases and described by differential equations. The analytical solutions corresponding to these phases are derived. A homogenized model is then developed by introducing a parameter characterizing interface sliding into the mixing theory. The proposed mechanical model is implemented in FEAP8.5 as a user material. The accuracy and limitations of the model are discussed through several numerical examples. The CZM simulations in this study reveal important factors in the modeling of CNT-matrix interactions. The analytical solutions and proposed homogenized model provide alternative methods to efficiently investigate the mechanical behaviors of CNT/polymer composites.

Keywords: carbon nanotube, cohesive zone modeling, homogenized model, interface debonding

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