Search results for: Monte-Carlo simulations

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

Procedia PDF Downloads 185

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: 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: 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: Mehdi Ghommem, Daniel Garcia, Nathan Collier, Victor Calo

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We develop a fast, user-friendly implementation of a potential flow solver based on the unsteady vortex lattice method (UVLM). The computational framework uses the Python programming language which has easy integration with the scripts requiring computationally-expensive operations written in Fortran. The mixed-language approach enables high performance in terms of solution time and high flexibility in terms of easiness of code adaptation to different system configurations and applications. This computational tool is intended to predict the unsteady aerodynamic behavior of multiple moving bodies (e.g., flapping wings, rotating blades, suspension bridges...) subject to an incoming air. We simulate different aerodynamic problems to validate and illustrate the usefulness and effectiveness of the developed computational tool.

Keywords: unsteady aerodynamics, numerical simulations, mixed-language approach, potential flow

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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: Divya Singh, Avinash Parashar

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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

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Authors: Chun-Lin Chiang, Che-Yen Lee, Yu-Shan Yeh, Jiunn-Haur Shaw

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Wafer fabrication is a critical part of the semiconductor process, when the finest linewidth with the improvement of technology continues to decline and the structure development from 2D towards to 3D. The nanoparticles contained in the slurry or in the ultrapure water which used for cleaning have a large influence on the manufacturing process. Therefore, semiconductor industry is hoping to find a viable method for on-line detection the nanoparticles size and concentration. The resistive pulse sensing technology is one of the methods that may cover this question. As we know that nanoparticles properties of material differ significantly from their properties at larger length scales. So, we want to clear that the metal and non-metal nanoparticles translocation dynamic when we use the resistive pulse sensing technology. In this study we try to use the finite element method that contains three governing equations to do multiphysics coupling simulations. The Navier-Stokes equation describes the laminar motion, the Nernst-Planck equation describes the ion transport, and the Poisson equation describes the potential distribution in the flow channel. To explore that the metal nanoparticles and the non-metal nanoparticles in different concentration electrolytes, through the nanochannel caused by ion current changes. Then the reliability of the simulation results was verified by resistive pulse sensing test. The existing results show that the lower ion concentration, the greater effect of nanoparticles on the ion concentration in the nanochannel. The conductive spikes are correlated with nanoparticles surface charge. Then we can be concluded that in the resistive pulse sensing technique, the ion concentration in the nanochannel and nanoparticle properties are important for the translocation dynamic, and they have the interactions.

Keywords: multiphysics simulations, resistive pulse sensing, nanoparticles, nanochannel

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Authors: N. Smaoui, B. Chentouf

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The boundary stabilization problem of the rotating disk-beam system is a topic of interest in research studies. This system involves a flexible beam attached to the center of a disk, and the control and stabilization of this system have been extensively studied. This research focuses on the case where the center of mass is fixed in an inertial frame, and the rotation of the center is non-uniform. The system is represented by a set of nonlinear coupled partial differential equations and ordinary differential equations. The boundary stabilization problem of this system via a delayed boundary control is considered. We assume that the boundary control is either of a force type control or a moment type control and is subject to the presence of a constant time-delay. The aim of this research is threefold: First, we demonstrate that the rotating disk-beam system is well-posed in an appropriate functional space. Then, we establish the exponential stability property of the system. Finally, we provide numerical simulations that illustrate the theoretical findings. The research utilizes the semigroup theory to establish the well-posedness of the system. The resolvent method is then employed to prove the exponential stability property. Finally, the finite element method is used to demonstrate the theoretical results through numerical simulations. The research findings indicate that the rotating disk-beam system can be stabilized using a boundary control with a time delay. The proof of stability is based on the resolvent method and a variation of constants formula. The numerical simulations further illustrate the theoretical results. The findings have potential implications for the design and implementation of control strategies in similar systems. In conclusion, this research demonstrates that the rotating disk-beam system can be stabilized using a boundary control with time delay. The well-posedness and exponential stability properties are established through theoretical analysis, and these findings are further supported by numerical simulations. The research contributes to the understanding and practical application of control strategies for flexible structures, providing insights into the stability of rotating disk-beam systems.

Keywords: rotating disk-beam, delayed force control, delayed moment control, torque control, exponential stability

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Authors: Edlira Donefski, Tina Donefski, Lorenc Ekonomi

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Edgeworth Approximation, Bootstrap, and Monte Carlo Simulations have considerable impacts on achieving certain results related to different problems taken into study. In our paper, we have treated a financial case related to the effect that has the components of a cash-flow of one of the most successful businesses in the world, as the financial activity, operational activity, and investment activity to the cash and cash equivalents at the end of the three-months period. To have a better view of this case, we have created a vector autoregression model, and after that, we have generated the impulse responses in the terms of asymptotic analysis (Edgeworth Approximation), Monte Carlo Simulations, and residual bootstrap based on the standard errors of every series created. The generated results consisted of the common tendencies for the three methods applied that consequently verified the advantage of the three methods in the optimization of the model that contains many variants.

Keywords: autoregression, bootstrap, edgeworth expansion, Monte Carlo method

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Authors: Steven Latré, Frederik Desplentere, Ilya Straumit, Stepan V. Lomov

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A method is proposed in order to create a three-dimensional finite element model representing fibre reinforced insulation materials for the simulation software Siemens NX. VoxTex software, a tool for quantification of µCT images of fibrous materials, is used for the transformation of microtomography images of random fibre reinforced composites into finite element models. An automatic tool was developed to execute the import of the models to the thermal solver module of Siemens NX. The paper describes the numerical tools used for the image quantification and the transformation and illustrates them on several thermal simulations of fibre reinforced insulation blankets filled with low thermal conductive fillers. The calculation of thermal conductivity is validated by comparison with the experimental data.

Keywords: analysis, modelling, thermal, voxel

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Authors: M. Tarik Boyraz, M. Bilge Imer

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Conventionally cast nickel-based super alloys, such as commercial alloy IN 738 LC, are widely used in manufacturing of industrial gas turbine blades. With carefully designed microstructure and the existence of alloying elements, the blades show improved mechanical properties at high operating temperatures and corrosive environment. The aim of this work is to model and estimate these mechanical properties of IN 738 LC alloy solely based on simulations for projected heat treatment conditions or service conditions. The microstructure (size, fraction and frequency of gamma prime- γ′ and carbide phases in gamma- γ matrix, and grain size) of IN 738 LC needs to be optimized to improve the high temperature mechanical properties by heat treatment process. This process can be performed at different soaking temperature, time and cooling rates. In this work, micro-structural evolution studies were performed experimentally at various heat treatment process conditions, and these findings were used as input for further simulation studies. The operation time, soaking temperature and cooling rate provided by experimental heat treatment procedures were used as micro-structural simulation input. The results of this simulation were compared with the size, fraction and frequency of γ′ and carbide phases, and grain size provided by SEM (EDS module and mapping), EPMA (WDS module) and optical microscope for before and after heat treatment. After iterative comparison of experimental findings and simulations, an offset was determined to fit the real time and theoretical findings. Thereby, it was possible to estimate the final micro-structure without any necessity to carry out the heat treatment experiment. The output of this microstructure simulation based on heat treatment was used as input to estimate yield stress and creep properties. Yield stress was calculated mainly as a function of precipitation, solid solution and grain boundary strengthening contributors in microstructure. Creep rate was calculated as a function of stress, temperature and microstructural factors such as dislocation density, precipitate size, inter-particle spacing of precipitates. The estimated yield stress values were compared with the corresponding experimental hardness and tensile test values. The ability to determine best heat treatment conditions that achieve the desired microstructural and mechanical properties were developed for IN 738 LC based completely on simulations.

Keywords: heat treatment, IN738LC, simulations, super-alloys

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Authors: Xi Liu, Fan Yuan

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In the evolving landscape of physics-based machine learning (PBML), particularly within fluid dynamics and its applications in electromechanical engineering, robot vision, and robot learning, achieving precision and alignment with researchers' specific needs presents a formidable challenge. In response, this work proposes a methodology that integrates neural transformation with a modified smoothed particle hydrodynamics model for generating transformed 3D fluid simulations. This approach is useful for nanoscale science, where the unique and complex behaviors of viscoelastic medium demand accurate neurally-transformed simulations for materials understanding and manipulation. In electromechanical engineering, the method enhances the design and functionality of fluid-operated systems, particularly microfluidic devices, contributing to advancements in nanomaterial design, drug delivery systems, and more. The proposed approach also aligns with the principles of PBML, offering advantages such as multi-fluid stylization and consistent particle attribute transfer. This capability is valuable in various fields where the interaction of multiple fluid components is significant. Moreover, the application of neurally-transformed hydrodynamical models extends to manufacturing processes, such as the production of microelectromechanical systems, enhancing efficiency and cost-effectiveness. The system's ability to perform neural transfer on 3D fluid scenes using a deep learning algorithm alongside physical models further adds a layer of flexibility, allowing researchers to tailor simulations to specific needs across scientific and engineering disciplines.

Keywords: physics-based machine learning, robot vision, robot learning, hydrodynamics

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Authors: Francesca Risplendi, Li-Chiang Lin, Jeffrey C. Grossman, Giancarlo Cicero

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Desalination is one of the most employed approaches to supply water in the context of a rapidly growing global water shortage. However, the most popular water filtration method available is the reverse osmosis (RO) technique, still suffers from important drawbacks, such as a large energy demands and high process costs. In addition some serious limitations have been recently discovered, among them, the boron problem seems to have a critical meaning. Boron has been found to have a dual effect on the living systems on Earth and the difference between boron deficiency and boron toxicity levels is quite small. The aim of this project is to develop a new generation of RO membranes based on porous graphene or reduced graphene oxide (rGO) able to remove salts from seawater and to reduce boron concentrations in the permeate to the level that meets the drinking or process water requirements, by means of a theoretical approach based on density functional theory and classical molecular dynamics. Computer simulations have been employed to investigate the relationship between the atomic structure of nanoporous graphene or rGO monolayer and its membrane properties in RO applications (i.e. water permeability and resilience at RO pressures). In addition, an emphasis has been given to multilayer nanoporous rGO and rGO flakes based membranes. By means of non-equilibrium MD simulations, we investigated the water transport mechanism permeating through such multilayer membrane focusing on the effect of slit widths and sheet geometries. These simulations allowed us to establish the implications of these graphene based materials as promising membrane properties for desalination plants and as boron filtration.

Keywords: boron filtration, desalination, graphene membrane, reduced graphene oxide membrane

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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: 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: 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: Lahlou Dahmani, Warda Mekiri, Ahmed Boudjemia

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This scientific paper explores the comparison between the ultimate buckling load obtained through the Eurocode 3 methodology and the ultimate buckling load obtained through finite element simulations for steel columns under compression. The study aims to provide insights into the adequacy of the design rules proposed in Eurocode 3 for different slenderness ratios. The finite element simulations with the Ansys commercial program involve a geometrical and material non-linear analysis of the columns with imperfections. The loss of equilibrium is generally caused by the geometrically nonlinear effects where the column begins to buckle and lose its stability when the load reaches a certain critical value. The linear buckling analysis predicts the theoretical buckling strength of an elastic structure but the nonlinear one is more accurate with taking into account the initial imperfection.

Keywords: Ansys, linear buckling, eigen value, nonlinear buckling, slenderness ratio, Eurocode 3

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Authors: Shangerganesh Lingeshwaran

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In this presentation, we have performed numerical simulations for a reaction-diffusion equation with various nonlinear density-dependent diffusion operators and proliferation functions. The mathematical model represented by parabolic partial differential equation is considered to study the invasion of gliomas (the most common type of brain tumors) and to describe the growth of cancer cells and response to their treatment. The unknown quantity of the given reaction-diffusion equation is the density of cancer cells and the mathematical model based on the proliferation and migration of glioma cells. A standard Galerkin finite element method is used to perform the numerical simulations of the given model. Finally, important observations on the each of nonlinear diffusion functions and proliferation functions are presented with the help of computational results.

Keywords: glioma invasion, nonlinear diffusion, reaction-diffusion, finite eleament method

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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: Christina Peristeri, Tobias Berg, Domenico Caridi, Paul Hutcheson, Robert Winstanley

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In recent years the demand for rapid innovations in the automotive industry has led to the need for accelerated simulation procedures while retaining a detailed representation of the simulated phenomena. The project’s aim is to create a fast transient workflow for external aerodynamic CFD simulations of road vehicles. The geometry used was the SAE Notchback Closed Cooling DrivAer model, and the simulation results were compared with data from wind tunnel tests. The meshes generated for this study were of two types. One was a mix of polyhedral cells near the surface and hexahedral cells away from the surface. The other was an octree hex mesh with a rapid method of fitting to the surface. Three different grid refinement levels were used for each mesh type, with the biggest total cell count for the octree mesh being close to 1 billion. A series of steady-state solutions were obtained on three different grid levels using a pseudo-transient coupled solver and a k-omega-based RANS turbulence model. A mesh-independent solution was found in all cases with a medium level of refinement with 200 million cells. Stress-Blended Eddy Simulation (SBES) was chosen for the transient simulations, which uses a shielding function to explicitly switch between RANS and LES mode. A converged pseudo-transient steady-state solution was used to initialize the transient SBES run that was set up with the SIMPLEC pressure-velocity coupling scheme to reach the fastest solution (on both CPU & GPU solvers). An important part of this project was the use of FLUENT’s Multi-GPU solver. Tesla A100 GPU has been shown to be 8x faster than an Intel 48-core Sky Lake CPU system, leading to significant simulation speed-up compared to the traditional CPU solver. The current study used 4 Tesla A100 GPUs and 192 CPU cores. The combination of rapid octree meshing and GPU computing shows significant promise in reducing time and hardware costs for industrial strength aerodynamic simulations.

Keywords: CFD, DrivAer, LES, Multi-GPU solver, octree mesh, RANS

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Authors: Katarzyna Pasternak

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Experiencing the meaning of life is widely recognised as a vital element of well-being and central human motivation. Studies have shown that a higher meaning of life is associated, among other things, with a higher quality of life, higher levels of happiness and better declared health. The subject of the study is the meaning in life measured with The Meaning in Life Questionnaire and the presence of such emotions as nostalgia, awe and hope, and the content of imaginations measured after temporal mental simulations in Americans and Poles. The respondents had to imagine themselves in future, in 40 years and describe two events that would take place at that time. Next, participants assessed the importance of the events described by them, recognised whether during their journey through time they felt awe, hope and nostalgia, and answered the questionnaire examining the meaning in life. 204 (102 from Poland 102 from the USA ) people aged 21 to 60 participated in the study. The study checked whether there were differences in the content of the imaginations of the respondents from Poland and USA, and whether there were statistically significant difference between the declared sense of meaning in life among participants from both countries. The result of the study hane shown that there were no differences in the overall result obtained by the participants in The Meaning in Life Questionnaire , while there were statistically significant differences among the subscales of the questionnaire. It turned out that Americans have a higher presence of meaning in life than Poles, but they obtained lower results in searching of meaning in life. Studies have also shown that there was a statistically significant difference between Poles and Americans in feeling awe after a mental simulation. Poles felt higher level of awe. Images about the future differed between Poles and Americans. Poles judged that the events they described were very important to them. Interestingly, the content of American participants’ imaginations was dominated by topics related to the future of the world, ecology and world peace. There were also ideas about nice moments spent with friends and family. Among Poles, ideas related to professional career and development as well as family events dominated. Research shows that despite the lack of differences in the general meaning in life, Poles are more focused on searching for meaning in life than Americans. The study shows interesting differences between the two cultures.

Keywords: meaning in life, mental simulations, imaginations, temporal mental simulations, future, cultural differences

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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: T. Wejrzanowski, M. Grybczuk, E. Tymicki, K. J. Kurzydlowski

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In the present study, numerical simulations of heat and mass transfer in Physical Vapor Transport reactor during silicon carbide single crystal growth are addressed. Silicon carbide is a wide bandgap material with unique properties making it highly applicable for high power electronics applications. Because of high manufacturing costs improvements of SiC production process are required. In this study, numerical simulations were used as a tool of process optimization. Computer modeling allows for cost and time effective analysis of processes occurring during SiC single crystal growth and provides essential information needed for improvement of the process. Quantitative relationship between process conditions, such as temperature or pressure, and crystal growth rate and shape of crystallization front have been studied and verified using experimental data. Basing on modeling results, several process improvements were proposed and implemented.

Keywords: Finite Volume Method, semiconductors, Physica Vapor Transport, silicon carbide

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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: Neslihan Demirci, Serdar Durdağı

Abstract:

Mycobacterium tuberculosis is still a worldwide disease-causing agent that, according to WHO, led to the death of 1.5 million people from tuberculosis (TB) in 2020. The bacteria reside in macrophages located specifically in the lung. There is a known quadruple drug therapy regimen for TB consisting of isoniazid (INH), rifampin (RIF), pyrazinamide (PZA), and ethambutol (EMB). Over the past 60 years, there have been great contributions to treatment options, such as recently approved delamanid (OPC67683) and bedaquiline (TMC207/R207910), targeting mycolic acid and ATP synthesis, respectively. Also, there are natural compounds that can block the tryptophanyl-tRNA synthetase (TrpRS) enzyme, chuangxinmycin, and indolmycin. Yet, already the drug resistance is reported for those agents. In this study, the newly released TrpRS enzyme structure is investigated for potential inhibitor drugs from already synthesized molecules to help the treatment of resistant cases and to propose an alternative drug for the quadruple drug therapy of tuberculosis. Maestro, Schrodinger is used for docking and molecular dynamic simulations. In-house library containing ~8000 compounds among FDA-approved indole-containing compounds, a total of 57 obtained from the ChemBL were used for both ATP and tryptophan binding pocket docking. Best of indole-containing 57 compounds were subjected to hit expansion and compared later with virtual screening workflow (VSW) results. After docking, VSW was done. Glide-XP docking algorithm was chosen. When compared, VSW alone performed better than the hit expansion module. Best scored compounds were kept for ten ns molecular dynamic simulations by Desmond. Further, 100 ns molecular dynamic simulation was performed for elected molecules according to Z-score. The top three MMGBSA-scored compounds were subjected to steered molecular dynamic (SMD) simulations by Gromacs. While SMD simulations are still being conducted, ponesimod (for multiple sclerosis), vilanterol (β₂ adrenoreceptor agonist), and silodosin (for benign prostatic hyperplasia) were found to have a significant affinity for tuberculosis TrpRS, which is the propulsive force for the urge to expand the research with in vitro studies. Interestingly, top-scored ponesimod has been reported to have a side effect that makes the patient prone to upper respiratory tract infections.

Keywords: drug repurposing, molecular dynamics, tryptophanyl-tRNA synthetase, tuberculosis

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Authors: Ersin Bozkurt

Abstract:

The aim of the study is to develop materials for understanding image formations through virtual objects in geometric optics. The images in physics course books are formed by using real objects. This results in mistakes in the features of images because of generalizations which leads to conceptual misunderstandings in learning. In this study it was intended to identify pre-service physics teachers misunderstandings arising from false generalizations. Focused group interview was used as a qualitative method. The findings of the study show that students have several misconceptions such as "the image in a plain mirror is always virtual". However a real image can be formed in a plain mirror. To explain a virtual object's image formation in a more understandable way an overhead projector and episcope and their design was illustrated. The illustrations are original and several computer simulations will be suggested.

Keywords: computer simulations, geometric optics, physics education, students' misconceptions in physics

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

Abstract:

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: 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

Procedia PDF Downloads 331