Search results for: Monte-Carlo simulations

Authors: Junya Kouwa, Shinsuke Matsuno, Chihiro Inoue, Takehiro Himeno, Toshinori Watanabe

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Bi-propellant thrusters use impinging jet atomization to atomize liquid fuel and oxidizer. Atomized propellants are mixed and combusted due to auto-ignitions. Therefore, it is important for a prediction of thruster’s performance to simulate the primary atomization phenomenon; especially, the local mixture ratio can be used as indicator of thrust performance, so it is useful to evaluate it from numerical simulations. In this research, we propose a numerical method for considering bi-liquid and the mixture and install it to CIP-LSM which is a two-phase flow simulation solver with level-set and MARS method as an interfacial tracking method and can predict local mixture ratio distribution downstream from an impingement point. A new parameter, beta, which is defined as the volume fraction of one liquid in the mixed liquid within a cell is introduced and the solver calculates the advection of beta, inflow and outflow flux of beta to a cell. By validating this solver, we conducted a simple experiment and the same simulation by using the solver. From the result, the solver can predict the penetrating length of a liquid jet correctly and it is confirmed that the solver can simulate the mixing of liquids. Then we apply this solver to the numerical simulation of impinging jet atomization. From the result, the inclination angle of fan after the impingement in the bi-liquid condition reasonably agrees with the theoretical value. Also, it is seen that the mixture of liquids can be simulated in this result. Furthermore, simulation results clarify that the injecting condition affects the atomization process and local mixture ratio distribution downstream drastically.

Keywords: bi-propellant thrusters, CIP-LSM, free-surface flow simulation, impinging jet atomization

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Authors: T. Nozu, K. Hibi, T. Nishiie

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This paper discusses the applicability of the numerical model for a damage prediction method of the accidental hydrogen explosion occurring in a hydrogen facility. The numerical model was based on an unstructured finite volume method (FVM) code “NuFD/FrontFlowRed”. For simulating unsteady turbulent combustion of leaked hydrogen gas, a combination of Large Eddy Simulation (LES) and a combustion model were used. The combustion model was based on a two scalar flamelet approach, where a G-equation model and a conserved scalar model expressed a propagation of premixed flame surface and a diffusion combustion process, respectively. For validation of this numerical model, we have simulated the previous two types of hydrogen explosion tests. One is open-space explosion test, and the source was a prismatic 5.27 m3 volume with 30% of hydrogen-air mixture. A reinforced concrete wall was set 4 m away from the front surface of the source. The source was ignited at the bottom center by a spark. The other is vented enclosure explosion test, and the chamber was 4.6 m × 4.6 m × 3.0 m with a vent opening on one side. Vent area of 5.4 m2 was used. Test was performed with ignition at the center of the wall opposite the vent. Hydrogen-air mixtures with hydrogen concentrations close to 18% vol. were used in the tests. The results from the numerical simulations are compared with the previous experimental data for the accuracy of the numerical model, and we have verified that the simulated overpressures and flame time-of-arrival data were in good agreement with the results of the previous two explosion tests.

Keywords: deflagration, large eddy simulation, turbulent combustion, vented enclosure

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Authors: M. O. Adeniyi, R. T. Akinnubi

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The parameterization of turbulent heat fluxes is needed for modeling land-atmosphere interactions in Global Climate Models (GCMs). However, current GCMs still have difficulties with producing reliable turbulent heat fluxes for humid tropical regions, which may be due to inadequate parameterization of the roughness lengths for momentum (z0m) and heat (z0h) transfer. These roughness lengths are usually expressed in term of excess resistance factor (κB^(-1)), and this factor is used to account for different resistances for momentum and heat transfers. In this paper, a more appropriate excess resistance factor (〖 κB〗^(-1)) suitable for low wind speed condition was developed and incorporated into the aerodynamic resistance approach (ARA) in the GCMs. Also, the performance of various standard GCMs κB^(-1) schemes developed for high wind speed conditions were assessed. Based on the in-situ surface heat fluxes and profile measurements of wind speed and temperature from Nigeria Micrometeorological Experimental site (NIMEX), new κB^(-1) was derived through application of the Monin–Obukhov similarity theory and Brutsaert theoretical model for heat transfer. Turbulent flux parameterizations with this new formula provides better estimates of heat fluxes when compared with others estimated using existing GCMs κB^(-1) schemes. The derived κB^(-1) MBE and RMSE in the parameterized QH ranged from -1.15 to – 5.10 Wm-2 and 10.01 to 23.47 Wm-2, while that of QE ranged from - 8.02 to 6.11 Wm-2 and 14.01 to 18.11 Wm-2 respectively. The derived 〖 κB〗^(-1) gave better estimates of QH than QE during daytime. The derived 〖 κB〗^(-1)=6.66〖 Re〗_*^0.02-5.47, where Re_* is the Reynolds number. The derived κB^(-1) scheme which corrects a well documented large overestimation of turbulent heat fluxes is therefore, recommended for most regional models within the tropic where low wind speed is prevalent.

Keywords: humid, tropic, excess resistance factor, overestimation, turbulent heat fluxes

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Authors: Leyla Noroozbabaee, David Nickerson

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We introduce a modular, consistent, reusable bond graph model of the renal nephron’s proximal convoluted tubule (PCT), which can reproduce biological behaviour. In this work, we focus on ion and volume transport in the proximal convoluted tubule of the renal nephron. Modelling complex systems requires complex modelling problems to be broken down into manageable pieces. This can be enabled by developing models of subsystems that are subsequently coupled hierarchically. Because they are based on a graph structure. In the current work, we define two modular subsystems: the resistive module representing the membrane and the capacitive module representing solution compartments. Each module is analyzed based on thermodynamic processes, and all the subsystems are reintegrated into circuit theory in network thermodynamics. The epithelial transport system we introduce in the current study consists of five transport membranes and four solution compartments. Coupled dissipations in the system occur in the membrane subsystems and coupled free-energy increasing, or decreasing processes appear in solution compartment subsystems. These structural subsystems also consist of elementary thermodynamic processes: dissipations, free-energy change, and power conversions. We provide free and open access to the Python implementation to ensure our model is accessible, enabling the reader to explore the model through setting their simulations and reproducibility tests.

Keywords: Bond Graph, Epithelial Transport, Water Transport, Mathematical Modeling

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Authors: Nabila Mohamed, Santiago Aparicio, Bahman Tohidi, Mert Atilhan

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Qatar's one of the biggest problem in processing its natural resource, which is natural gas, is the often occurring blockage in the pipelines caused due to uncontrolled gas hydrate formation in the pipelines. Several millions of dollars are being spent at the process site to dehydrate the blockage safely by using chemical inhibitors. We aim to establish national database, which addresses the physical conditions that promotes Qatari natural gas to form gas hydrates in the pipelines. Moreover, we aim to design and test novel hydrate inhibitors that are suitable for Qatari natural gas and its processing facilities. From these perspectives we are aiming to provide more effective and sustainable reservoir utilization and processing of Qatari natural gas. In this work, we present the initial findings of a QNRF funded project, which deals with the natural gas hydrate formation characteristics of Qatari type gas in both experimental (PVTx) and computational (molecular simulations) methods. We present the data from the two fully automated apparatus: a gas hydrate autoclave and a rocking cell. Hydrate equilibrium curves including growth/dissociation conditions for multi-component systems for several gas mixtures that represent Qatari type natural gas with and without the presence of well known kinetic and thermodynamic hydrate inhibitors. Ionic liquids were designed and used for testing their inhibition performance and their DFT and molecular modeling simulation results were also obtained and compared with the experimental results. Results showed significant performance of ionic liquids with up to 0.5 % in volume with up to 2 to 4 0C inhibition at high pressures.

Keywords: gas hydrates, natural gas, ionic liquids, inhibition, thermodynamic inhibitors, kinetic inhibitors

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Authors: S. Arabnejad, D. W. C. Cheong, H. Chaobin, V. P. W. Shim

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Debonding is the one of the fundamental damage mechanisms in particle field composites. This phenomenon gains more importance in nano composites because of the extensive interfacial region present in these materials. Understanding the debonding mechanism accurately, can help in understanding and predicting the response of nano composites as the interface deteriorates. The small length scale of the phenomenon makes the experimental characterization complicated and the results of it, far from real physical behavior. In this study the damage process in nylon-6/silica interface is examined through Molecular Dynamics (MD) modeling and simulations. The silica has been modeled with three forms of surfaces – without any surface treatment, with the surface treatment of 3-aminopropyltriethoxysilane (APTES) and with Hexamethyldisilazane (HMDZ) surface treatment. The APTES surface modification used to create functional groups on the silica surface, reacts and form covalent bonds with nylon 6 chains while the HMDZ surface treatment only interacts with both particle and polymer by non-bond interaction. The MD model in this study uses a PCFF force field. The atomic model is generated in a periodic box with a layer of vacuum on top of the polymer layer. This layer of vacuum is large enough that assures us from not having any interaction between particle and substrate after debonding. Results show that each of these three models show a different traction separation behavior. However, all of them show an almost bilinear traction separation behavior. The study also reveals a strong correlation between the length of APTES surface treatment and the cohesive strength of the interface.

Keywords: debonding, surface treatment, cohesive response, separation behaviour

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Authors: Jason R. King, Hugh H. T. Liu

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This research presents simulation and experimental work in the visual servoing of a quadrotor Unmanned Aerial Vehicle (UAV) to stabilize overtop of a moving target. Most previous work in the field assumes static or slow-moving, unpredictable targets. In this experiment, the target is assumed to be a friendly ground robot moving freely on a horizontal plane, which shares information with the UAV. This information includes velocity and acceleration information of the ground target to aid the quadrotor in its tracking task. The quadrotor is assumed to have a downward-facing camera which is fixed to the frame of the quadrotor. Only onboard sensing for the quadrotor is utilized for the experiment, with a VICON motion capture system in place used only to measure ground truth and evaluate the performance of the controller. The experimental platform consists of an ArDrone 2.0 and a Create Roomba, communicating using Robot Operating System (ROS). The addition of the target’s information is demonstrated to help the quadrotor in its tracking task using simulations of the dynamic model of a quadrotor in Matlab Simulink. A nested PID control loop is utilized for inner-loop control the quadrotor, similar to previous works at the Flight Systems and Controls Laboratory (FSC) at the University of Toronto Institute for Aerospace Studies (UTIAS). Experiments are performed with ground truth provided by an indoor motion capture system, and the results are analyzed. It is demonstrated that a velocity controller which incorporates the additional information is able to perform better than the controllers which do not have access to the target’s information.

Keywords: quadrotor, target tracking, unmanned aerial vehicle, UAV, UAS, visual servoing

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Authors: Youssef A. Yakoub, Ramy M. Shaaban

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Covid-19 has changed and affected the whole world dramatically in a new way that the entire world, even scientists, have not imagined before. The educational institutions around the world have been fighting since Covid-19 hit the world last December to keep the educational process unchanged for all students. E-learning was a must for almost all US universities during the pandemic. It was specifically more challenging to use eLearning instead of regular classes among students who take practical education. The aim of this study is to examine the perception of STEM students towards using eLearning instead of traditional methods during their practical study. Focus groups of STEM students studying at a western Pennsylavian, mid-size university were interviewed. Semi-structured interviews were designed to get an insight on students’ perception towards the alternative educational methods they used in the past seven months. Using convenient sampling, four students were chosen from different STEM fields: science of physics, technology, electrical engineering, and mathematics. The interview was primarily about the extent to which these students were satisfied, and their educational needs were met through distance education during the pandemic. The interviewed students were generally able to do a satisfactory performance during their virtual classes, but they were not satisfied enough with the learning methods. The main challenges they faced included the inability to have real practical experience, insufficient materials posted by the faculty, and some technical problems associated with their study. However, they reported they were satisfied with the simulation programs they had. They reported these simulations provided them with a good alternative to their traditional practical education. In conclusion, this study highlighted the challenges students face during the pandemic. It also highlighted the various learning tools students see as good alternatives to their traditional education.

Keywords: eLearning, STEM education, COVID-19 crisis, online practical training

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Authors: Raphael de Oliveira Garcia, Samuel Rocha de Oliveira

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We have developed a new computer program in Fortran 90, in order to obtain numerical solutions of a system of Relativistic Magnetohydrodynamics partial differential equations with predetermined gravitation (GRMHD), capable of simulating the formation of relativistic jets from the accretion disk of matter up to his ejection. Initially we carried out a study on numerical methods of unidimensional Finite Volume, namely Lax-Friedrichs, Lax-Wendroff, Nessyahu-Tadmor method and Godunov methods dependent on Riemann problems, applied to equations Euler in order to verify their main features and make comparisons among those methods. It was then implemented the method of Finite Volume Centered of Nessyahu-Tadmor, a numerical schemes that has a formulation free and without dimensional separation of Riemann problem solvers, even in two or more spatial dimensions, at this point, already applied in equations GRMHD. Finally, the Nessyahu-Tadmor method was possible to obtain stable numerical solutions - without spurious oscillations or excessive dissipation - from the magnetized accretion disk process in rotation with respect to a central black hole (BH) Schwarzschild and immersed in a magnetosphere, for the ejection of matter in the form of jet over a distance of fourteen times the radius of the BH, a record in terms of astrophysical simulation of this kind. Also in our simulations, we managed to get substructures jets. A great advantage obtained was that, with the our code, we got simulate GRMHD equations in a simple personal computer.

Keywords: finite volume methods, central schemes, fortran 90, relativistic astrophysics, jet

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Authors: Samaneh Farokhirad, Fatemeh Ahmadpoor

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Biological membranes are constantly in contact with various filamentous soft nanostructures that either reside on their surface or are being transported between the cell and its environment. In particular, viral infections are determined by the interaction of viruses (such as filovirus) with cell membranes, membrane protein organization (such as cytoskeletal proteins and actin filament bundles) has been proposed to influence the mechanical properties of lipid membranes, and the adhesion of filamentous nanoparticles influence their delivery yield into target cells or tissues. The goal of this research is to integrate the rapidly increasing but still fragmented experimental observations on the adhesion and self-assembly of nanofilaments (including filoviruses, actin filaments, as well as natural and synthetic nanofilaments) on cell membranes into a general, rigorous, and unified knowledge framework. The global outbreak of the coronavirus disease in 2020, which has persisted for over three years, highlights the crucial role that nanofilamentbased delivery systems play in human health. This work will unravel the role of a unique property of all cell membranes, namely flexoelectricity, and the significance of nanofilaments’ flexibility in the adhesion and self-assembly of nanofilaments on cell membranes. This will be achieved utilizing a set of continuum mechanics, statistical mechanics, and molecular dynamics and Monte Carlo simulations. The findings will help address the societal needs to understand biophysical principles that govern the attachment of filoviruses and flexible nanofilaments onto the living cells and provide guidance on the development of nanofilament-based vaccines for a range of diseases, including infectious diseases and cancer.

Keywords: virus nanofilaments, cell mechanics, computational biophysics, statistical mechanics

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Authors: Z. Jamalzadeh, A. Niaei, H. Erfannia, S. G. Hosseini, A. S. Razmgir

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Due to developing the industries, the emission of pollutants such as NOx, SOx, and CO2 are rapidly increased. Generally, NOx is attributed to the mono nitrogen oxides of NO and NO2 that is one of the most important atmospheric contaminants. Hence, controlling the emission of nitrogen oxides is urgent environmentally. Selective Catalytic Reduction of NOx is one of the most common techniques for NOx removal in which Zeolites have wide application due to their high performance. In zeolitic processes, the catalytic reaction occurs mostly in the pores. Therefore, investigation the adsorption phenomena of the molecules in order to gain an insight and understand the catalytic cycle is of important. Hence, in current study, molecular simulations is applied for studying the adsorption phenomena in nanocatalysts applied for SCR of NOx process. The effect of cation addition to the support in the catalysts’ behavior through adsorption step was explored by Mont Carlo (MC). Simulation time of 1 Ns accompanying 1 fs time step, COMPASS27 Force Field and the cut off radios of 12.5 Ȧ was applied for performed runs. It was observed that the adsorption capacity increases in the presence of cations. The sorption isotherms demonstrated the behavior of type I isotherm categories and sorption capacity diminished with increase in temperature whereas an increase was observed at high pressures. Besides, NO sorption showed higher sorption capacity than NH3 in H–ZSM5. In this respect, the Energy distributions signified that the molecules could adsorb in just one sorption site at the catalyst and the sorption energy of NO was stronger than the NH3 in H-ZSM5. Furthermore, the isosteric heat of sorption data showed nearly same values for the molecules; however, it indicated stronger interactions of NO molecules with H-ZSM5 Zeolite compared to the isosteric heat of NH3 which was low in value.

Keywords: Monte Carlo simulation, adsorption, NOx, ZSM5

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Authors: Danish Idrees, Vijay Kumar, Samudrala Gourinath

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Amyotrophic lateral sclerosis (ALS) is a neurodegenerative disease caused by misfolding and aggregation of Cu, Zn superoxide dismutase (SOD1). The use of small molecules has been shown to stabilize the SOD1 dimer and preventing its dissociation and aggregation. In this study, we employed molecular docking, molecular dynamics simulation and surface plasmon resonance (SPR) to study the interactions between SOD1 and natural polyphenolic compounds. In order to explore the noncovalent interaction between SOD1 and natural polyphenolic compounds, molecular docking and molecular dynamic (MD) simulations were employed to gain insights into the binding modes and free energies of SOD1-polyphenolic compounds. MM/PBSA methods were used to calculate free energies from obtained MD trajectories. The compounds, Hesperidin, Ergosterol, and Rutin showed the excellent binding affinity in micromolar range with SOD1. Ergosterol and Hesperidin have the strongest binding affinity to SOD1 and was subjected to further characterization. Biophysical experiments using Circular Dichroism and Thioflavin T fluorescence spectroscopy results show that the binding of these two compounds can stabilize SOD1 dimer and inhibit the aggregation of SOD1. Molecular simulation results also suggest that these compounds reduce the dissociation of SOD1 dimers through direct interaction with the dimer interface. This study will be helpful to develop other drug-like molecules which may have the effect to reduce the aggregation of SOD1.

Keywords: amyotrophic lateral sclerosis, molecular dynamics simulation, surface plasmon resonance, superoxide dismutase

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Authors: Hedi Dghim, Ahmed El-Naggar, Istvan Erlich

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Power electronic converters are being introduced in low voltage (LV) grids at an increasingly rapid rate due to the growing adoption of power electronic-based home appliances in residential grid. Photovoltaic (PV) systems are considered one of the potential installed renewable energy sources in distribution power systems. This trend has led to high distortion in the supply voltage which consequently produces harmonic currents in the network and causes an inherent voltage unbalance. In order to investigate the effect of harmonic distortions, a case study of a typical LV grid configuration with high penetration of 3-phase and 1-phase rooftop mounted PV from southern Germany was first considered. Electromagnetic transient (EMT) simulations were then carried out under the MATLAB/Simulink environment which contain detailed models for power electronic-based loads, ohmic-based loads as well as 1- and 3-phase PV. Note that, the switching patterns of the power electronic circuits were considered in this study. Measurements were eventually performed to analyze the distortion levels when PV operating under different solar irradiance. The characteristics of the load-side harmonic impedances were analyzed, and their harmonic contributions were evaluated for different distortion levels. The effect of the high penetration of PV on the harmonic distortion of both positive and negative sequences was also investigated. The simulation results are presented based on case studies. The current distortion levels are in agreement with relevant standards, otherwise the Total Harmonic Distortion (THD) increases under low PV power generation due to its inverse relation with the fundamental current.

Keywords: harmonic distortion analysis, power quality, PV systems, residential distribution system

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Authors: Eleni Stefania Kalapoda

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Recurring heat waves due to the global climate change emergency pose continuous risks to human health and urban resources. Local and state decision-makers incorporate Heat Vulnerability Indices (HVIs) to quantify and map the relative impact on human health in emergencies. These maps enable government officials to identify the highest-risk districts and to concentrate emergency planning efforts and available resources accordingly (e.g., to reevaluate the location and the number of heat-relief centers). Even though the framework of conducting an HVI is unique per municipality, its accuracy in assessing the heat risk is limited. To resolve this issue, varied housing-related metrics should be included. This paper quantifies and classifies NYC’s single detached housing typology within high-vulnerable NYC districts using detailed energy simulations and post-processing calculations. The results show that the variation in indoor heat risk depends significantly on the dwelling’s design/operation characteristics, concluding that low-ventilated dwellings are the most vulnerable ones. Also, it confirmed that when building-level determinants of exposure are excluded from the assessment, HVI fails to capture important components of heat vulnerability. Lastly, the overall vulnerability ratio of the housing units was calculated between 0.11 to 1.6 indoor heat degrees in terms of ventilation and shading capacity, insulation degree, and other building attributes.

Keywords: heat vulnerability index, energy efficiency, urban heat, resiliency to heat, climate adaptation, climate mitigation, building energy

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Authors: Mouhamadou Diop, Mohamed I. Hassan

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Molten metallic flow in metallurgical plant is highly turbulent and presents a complex coupling with heat transfer, phase transfer, chemical reaction, momentum transport, etc. Molten silicon flow has significant effect in directional solidification of multicrystalline silicon by affecting the temperature field and the emerging crystallization interface as well as the transport of species and impurities during casting process. Owing to the complexity and limits of reliable measuring techniques, computational models of fluid flow are useful tools to study and quantify these problems. The overall objective of this study is to investigate the potential of a traveling magnetic field for an efficient operating control of the molten metal flow. A multidimensional numerical model will be developed for the calculations of Lorentz force, molten metal flow, and the related phenomenon. The numerical model is implemented in a laboratory-scale silicon crystallization furnace. This study presents the potential of traveling magnetic field approach for an efficient operating control of the molten flow. A numerical model will be used to study the effects of magnetic force applied on the molten flow, and their interdependencies. In this paper, coupled and decoupled, steady and unsteady models of molten flow and crystallization interface will be compared. This study will allow us to retrieve the optimal traveling magnetic field parameter range for crystallization furnaces and the optimal numerical simulations strategy for industrial application.

Keywords: multidimensional, numerical simulation, solidification, multicrystalline, traveling magnetic field

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Authors: Xin Chen

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It has been widely observed that marine food webs have significantly larger predator–prey body-size ratios compared with their terrestrial counterparts. A number of hypotheses have been proposed to account for such difference on the basis of primary productivity, trophic structure, biophysics, bioenergetics, habitat features, energy efficiency, etc. In this study, an alternative explanation is suggested based on the difference in the spatial dimensions of foraging arenas: terrestrial animals primarily forage in two dimensional arenas, while marine animals mostly forage in three dimensional arenas. Using 2-dimensional and 3-dimensional random walk simulations, it is shown that marine predators with 3-dimensional foraging would normally have a greater foraging efficiency than terrestrial predators with 2-dimensional foraging. Marine prey with 3-dimensional dispersion usually has greater swarms or aggregations than terrestrial prey with 2-dimensional dispersion, which again favours a greater predator foraging efficiency in marine animals. As an analytical tool, a Lotka-Volterra based adaptive dynamical model is developed with the predator-prey ratio embedded as an adaptive variable. The model predicts that high predator foraging efficiency and high prey conversion rate will dynamically lead to the evolution of a greater predator-prey ratio. Therefore, marine food webs with 3-dimensional foraging space, which generally have higher predator foraging efficiency, will evolve a greater predator-prey ratio than terrestrial food webs.

Keywords: predator-prey, body size, lotka-volterra, random walk, foraging efficiency

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Authors: Ram Mohan, Richard Haney, Ajit Kelkar

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Current developments in computing have shown the advantage of using one or more Graphic Processing Units (GPU) to boost the performance of many computationally intensive applications but there are still limits to these GPU-enhanced systems. The major factors that contribute to the limitations of GPU(s) for High Performance Computing (HPC) can be categorized as hardware and software oriented in nature. Understanding how these factors affect performance is essential to develop efficient and robust applications codes that employ one or more GPU devices as powerful co-processors for HPC computational modeling. This research and technical presentation will focus on the analysis and understanding of the intrinsic interrelationship of both hardware and software categories on computational performance for single and multiple GPU-enhanced systems using a computationally intensive application that is representative of a large portion of challenges confronting modern HPC. The representative application uses unstructured finite element computations for transient composite resin infusion process flow modeling as the computational core, characteristics and results of which reflect many other HPC applications via the sparse matrix system used for the solution of linear system of equations. This work describes these various software and hardware factors and how they interact to affect performance of computationally intensive applications enabling more efficient development and porting of High Performance Computing applications that includes current, legacy, and future large scale computational modeling applications in various engineering and scientific disciplines.

Keywords: graphical processing unit, software development and engineering, performance analysis, system architecture and software performance

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Authors: Seyed Mostafa Jafari Raad, Hassan Hassanzadeh

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Injection of impurities along with CO₂ into saline aquifers provides an exceptional prospect for low-cost carbon capture and storage technologies and can potentially accelerate large-scale implementation of geological storage of CO₂. We have conducted linear stability analyses and numerical simulations to investigate the effects of permitted impurities in CO₂ streams on the onset of natural convection and dynamics of subsequent convective mixing. We have shown that the rate of dissolution of an impure CO₂ stream with H₂S highly depends on the operating conditions such as temperature, pressure, and composition of impurity. Contrary to findings of previous studies, our results show that an impurity such as H₂S can potentially reduce the onset time of natural convection and can accelerate the subsequent convective mixing. However, at the later times, the rate of convective dissolution is adversely affected by the impurities. Therefore, the injection of an impure CO₂ stream can be engineered to improve the rate of dissolution of CO₂, which leads to higher storage security and efficiency. Accordingly, we have identified the most favorable CO₂ stream compositions based on the geophysical properties of target aquifers. Information related to the onset of natural convection such as the scaling relations and the most favorable operating conditions for CO₂ storage developed in this study are important in proper design, site screening, characterization and safety of geological storage. This information can be used to either identify future geological candidates for acid gas disposal or reviewing the current operating conditions of licensed injection sites.

Keywords: CO₂ storage, solubility trapping, convective dissolution, storage efficiency

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Authors: Houda Jalali, Hassan Abbassi

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In this numerical work, natural convection and entropy generation of Al₂O₃–water nanofluid in square cavity have been studied. A two-dimensional steady laminar natural convection in a differentially heated square cavity of length L, filled with a nanofluid is investigated numerically. The horizontal walls are considered adiabatic. Vertical walls corresponding to x=0 and x=L are respectively maintained at hot temperature, T_h and cold temperature, T_c. The resolution is performed by the CFD code "FLUENT" in combination with GAMBIT as mesh generator. These simulations are performed by maintaining the Rayleigh numbers varied as 10³ ≤ Ra ≤ 10⁶, while the solid volume fraction varied from 1% to 5%, the particle size is fixed at dp=33 nm and a range of the temperature from 20 to 70 °C. We used models of thermophysical nanofluids properties based on experimental measurements for studying the effect of adding solid particle into water in natural convection heat transfer and entropy generation of nanofluid. Such as models of thermal conductivity and dynamic viscosity which are dependent on solid volume fraction, particle size and temperature. The average Nusselt number is calculated at the hot wall of the cavity in a different solid volume fraction. The most important results is that at low temperatures (less than 40 °C), the addition of nanosolids Al₂O₃ into water leads to a decrease in heat transfer and entropy generation instead of the expected increase, whereas at high temperature, heat transfer and entropy generation increase with the addition of nanosolids. This behavior is due to the contradictory effects of viscosity and thermal conductivity of the nanofluid. These effects are discussed in this work.

Keywords: entropy generation, heat transfer, nanofluid, natural convection

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Authors: Valentina Narvaez Gaitan, Paula K. Rodriguez Ramirez, Derian D. Espinosa

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Corrective orthosis has great importance in orthopedic treatments providing assistance in improving mobility and stability in order to improve the quality of life for a different patient. The corrective orthosis studied in this article can correct deformities, reduce pain, and improve the ability to perform daily activities. This work describes the design and evaluation of a corrective orthosis for knee hyperextension. This orthosis is capable of generating a progressive and variable alignment of the joint, limiting the range of motion according to medical criteria. The main objective was to design a corrective knee orthosis capable of correcting knee hyperextension progressively to return to its natural angle with greater economic affordability and adjustable size. The limiting mechanism is based on a goniometer to determine the desired angles. The orthosis was made of acrylic to reduce costs and maintenance; neoprene is also used to make comfortable contact; additionally, Velcro was used in order to adjust the orthosis for various sizes. Simulations of static and fatigue analysis of the mechanism were performed to verify its resistance and durability under normal conditions. A biomechanical gait study of gait was carried out on 10 healthy subjects without the orthosis and limiting their knee extension capacity in a normal gait cycle with the orthosis to observe the efficiency of the proposed system. In the results obtained, the knee angle curves show that the maximum extension angle was the established angle by the orthosis. Showing the efficiency of the proposed design for different leg sizes.

Keywords: biomechanical study, corrective orthosis, efficiency, goniometer, knee hyperextension.

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Authors: Asmaa M. Fahim

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In this elucidation, we synthesized different heterocyclic compounds attached to Benzene sulfonamide moiety via (E)-N-(4-(3-(4-bromophenyl)acryloyl)phenyl)-4-methyl benzene sulfonamide which is obtained from Nucleophilic substitution reaction between 4-methylbenzene sulfonyl chloride and 1-(4-aminophenyl)ethan-1-one in pyridine to get N-(4-acetyl phenyl)-4-methyl benzenesulfonamide which reacted 4-bromobenzal dehyde undergoes aldol condensation in NaOH to afford the corresponding chalchone 4. Moreover, the reactivity of chalchone 4 showed several active methylene derivatives utilized the pressurized microwave irradiation as a green energy resource. Chalcone 4 was allowed to react with ethyl cyanoacetate and acetylacetone, respectively, at 70 °C with pressure under microwave reaction condition to afford the 5-cyano-6-oxo-1,2,5,6-tetrahydropyridin-2-yl)-4-methylbenzenesulfonamide 6 and N-(4'-acetyl-4''-bromo-5'-oxo-2',3',4',5'-tetrahydro-[1,1':3',1''-terphenyl]-4-yl)-4-methylbenzenesulfonamide 8 derivatives. Moreover, the reactivity of this sulphonamide chalchone with NH2NH2 in EtOH and acetic acid, which gave 2,5-dihydro-1H-imidazol-4-yl)-4-methyl benzenesulfonamide, 1H-pyrazol-3-yl)-4-methyl and reactivity with NH2OH.HCl gave isoxazol-3-yl)-4-methylbenzenesulfonamide derivatives. The synthesized compounds were screened for their ADME properties and directed to antitumor activity on HepG2 hepatocellular carcinoma and MCF-7 breast cancer and exhibited excellent behavior against standard drugs; these results were confirmed through molecular simulations with different proteins. Additionally, the Density Functional Theory analysis of optimized structures investigated their physical descriptors, FMO, ESP and MEP, which correlated with biological evaluation.

Keywords: synthesis, green chemistry, antitumor activity, DFT study

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Authors: John Abish, Bibin John

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Liquid-liquid flow in horizontal pipe is investigated in order to reveal the flow patterns arising from the co-existed flow of oil and water. The main focus of the study is to identify the feasibility of reducing the pumping power requirements of petroleum transportation lines by having an annular flow of water around the thick oil core. This idea makes oil transportation cheaper and easier. The present study uses computational fluid dynamics techniques to model oil-water flows with liquids of similar density and varying viscosity. The simulation of the flow is conducted using commercial package Ansys Fluent. Flow domain modeling and grid generation accomplished through ICEM CFD. The horizontal pipe is modeled with two different inlets and meshed with O-Grid mesh. The standard k-ε turbulence scheme along with the volume of fluid (VOF) multiphase modeling method is used to simulate the oil-water flow. Transient flow simulations carried out for a total period of 30s showed significant reduction in pressure drop while employing core annular flow concept. This study also reveals the effect of viscosity ratio, mass flow rates of individual fluids and ration of superficial velocities on the pressure drop across the pipe length. Contours of velocity and volume fractions are employed along with pressure predictions to assess the effectiveness of this proposed concept quantitatively as well as qualitatively. The outcome of the present study is found to be very relevant for the petrochemical industries.

Keywords: computational fluid dynamics, core-annular flows, frictional flow resistance, oil transportation, pressure drop

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Authors: Adrien Pyskir, Manuel Collet, Zoran Dimitrijevic, Claude-Henri Lamarque

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During the last decades, great efforts have been made to reduce acoustic and vibrational disturbances in transportations, as it has become a key feature for comfort. Today, isolation and design have neutralized most of the troublesome vibrations, so that cars are quieter and more comfortable than ever. However, some problems remain unsolved, in particular concerning low-frequency isolation and the frequency-dependent stiffening of materials like rubber. To sum it up, a balance has to be found between a high static stiffness to sustain the vibration source’s mass, and low dynamic stiffness, as wideband as possible. Systems meeting these criteria are yet to be designed. We thus investigated solutions inspired by metamaterials to control efficiently low-frequency wave propagation. Structures exhibiting a negative Poisson ratio, also called auxetic structures, are known to influence the propagation of waves through beaming or damping. However, their stiffness can be quite peculiar as well, as they can present regions of zero stiffness on the stress-strain curve for compression. In addition, auxetic materials can be easily adapted in many ways, inducing great tuning potential. Using finite element software COMSOL Multiphysics, a resonant design has been tested through statics and dynamics simulations. These results are compared to experimental results. In particular, the bandgaps featured by these structures are analyzed as a function of design parameters. Great stiffness properties can be observed, including low-frequency dynamic stiffness loss and broadband transmission loss. Such features are very promising for practical isolation purpose, and we hope to adopt this kind of metamaterial into an effective industrial damper.

Keywords: auxetics, metamaterials, structural dynamics, vibration isolation

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Authors: Zohreh Soleimani, Sally Salome Shahzad, Stamatis Zoras

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As a result of current energy and environmental issues, the human body is known as one of the promising candidate for converting wasted heat to electricity (Seebeck effect). Thermoelectric generator (TEG) is one of the most prevalent means of harvesting body heat and converting that to eco-friendly electrical power. However, the uneven distribution of the body heat and its curvature geometry restrict harvesting adequate amount of energy. To perfectly transform the heat radiated by the body into power, the most direct solution is conforming the thermoelectric generators (TEG) with the arbitrary surface of the body and increase the temperature difference across the thermoelectric legs. Due to this, a computational survey through COMSOL Multiphysics is presented in this paper with the main focus on the impact of integrating a flexible wearable TEG with a corrugated shaped heat sink on the module power output. To eliminate external parameters (temperature, air flow, humidity), the simulations are conducted within indoor thermal level and when the wearer is stationary. The full thermoelectric characterization of the proposed TEG fabricated by a wavy shape heat sink has been computed leading to a maximum power output of 25µW/cm2 at a temperature gradient nearly 13°C. It is noteworthy that for the flexibility of the proposed TEG and heat sink, the applicability and efficiency of the module stay high even on the curved surfaces of the body. As a consequence, the results demonstrate the superiority of such a TEG to the most state of the art counterparts fabricated with no heat sink and offer a new train of thought for the development of self-sustained and unobtrusive wearable power suppliers which generate energy from low grade dissipated heat from the body.

Keywords: device simulation, flexible thermoelectric module, heat sink, human body heat

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Authors: Sangwoo Oh, Jaewoo Kim, Dongmin Seo, Jaewon Park, Yongha Hwang, Sungkyu Seo

Abstract:

Plasmonics has been regarded one of the most powerful bio-sensing modalities to evaluate bio-molecular interactions in real-time. However, most of the plasmonic sensing methods are based on labeling metallic nanoparticles, e.g. gold or silver, as optical modulation markers, which are non-recyclable and expensive. This plasmonic modulation can be usually achieved through various nano structures, e.g., nano-hole arrays. Among those structures, plasmonic lens has been regarded as a unique plasmonic structure due to its light focusing characteristics. In this study, we introduce a custom designed plasmonic lens array for bio-sensing, which was simulated by finite-difference-time-domain (FDTD) approach and fabricated by top-down approach. In our work, we performed the FDTD simulations of various plasmonic lens designs for bacteria sensor, i.e., Samonella and Hominis. We optimized the design parameters, i.e., radius, shape, and material, of the plasmonic lens. The simulation results showed the change in the peak intensity value with the introduction of each bacteria and antigen i.e., peak intensity 1.8711 a.u. with the introduction of antibody layer of thickness of 15nm. For Salmonella, the peak intensity changed from 1.8711 a.u. to 2.3654 a.u. and for Hominis, the peak intensity changed from 1.8711 a.u. to 3.2355 a.u. This significant shift in the intensity due to the interaction between bacteria and antigen showed a promising sensing capability of the plasmonic lens. With the batch processing and bulk production of this nano scale design, the cost of biological sensing can be significantly reduced, holding great promise in the fields of clinical diagnostics and bio-defense.

Keywords: plasmonic lens, FDTD, fabrication, bacteria sensor, salmonella, hominis

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Authors: M. Iommi, G. Losco

Abstract:

Current building sector is focused on reduction of energy requirements, on renewable energy generation and on regeneration of existing urban areas. These targets need to be solved with a systemic approach, considering several aspects simultaneously such as climate conditions, lighting conditions, solar radiation, PV potential, etc. The solar access analysis is an already known method to analyze the solar potentials, but in current years, simulation tools have provided more effective opportunities to perform this type of analysis, in particular in the early design stage. Nowadays, the study of the solar access is related to the easiness of the use of simulation tools, in rapid and easy way, during the design process. This study presents a comparison of three simulation tools, from the point of view of the user, with the aim to highlight differences in the easy-to-use of these tools. Using a real urban context as case study, three tools; Ecotect, Townscope and Heliodon, are tested, performing models and simulations and examining the capabilities and output results of solar access analysis. The evaluation of the ease-to-use of these tools is based on some detected parameters and features, such as the types of simulation, requirements of input data, types of results, etc. As a result, a framework is provided in which features and capabilities of each tool are shown. This framework shows the differences among these tools about functions, features and capabilities. The aim of this study is to support users and to improve the integration of simulation tools for solar access with the design process.

Keywords: energy building design tools, solar access analysis, solar potential, urban planning

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Authors: Masoud Mohammadpour, Blair Carlson, Radovan Kovacevic

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The quality of laser welded-brazed (LWB) joints were strongly dependent on the main process parameters, therefore the effect of laser power (3.2–4 kW), welding speed (60–80 mm/s) and wire feed rate (70–90 mm/s) on mechanical strength and surface roughness were investigated in this study. The comprehensive optimization process by means of response surface methodology (RSM) and desirability function was used for multi-criteria optimization. The experiments were planned based on Box– Behnken design implementing linear and quadratic polynomial equations for predicting the desired output properties. Finally, validation experiments were conducted on an optimized process condition which exhibited good agreement between the predicted and experimental results. AlSi3Mn1 was selected as the filler material for joining aluminum alloy 6022 and hot-dip galvanized steel in coach peel configuration. The high scanning speed could control the thickness of IMC as thin as 5 µm. The thermal simulations of joining process were conducted by the Finite Element Method (FEM), and results were validated through experimental data. The Fe/Al interfacial thermal history evidenced that the duration of critical temperature range (700–900 °C) in this high scanning speed process was less than 1 s. This short interaction time leads to the formation of reaction-control IMC layer instead of diffusion-control mechanisms.

Keywords: laser welding-brazing, finite element, response surface methodology (RSM), multi-response optimization, cross-beam laser

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Authors: Moataz Medhat, Essam E. Khalil, Hatem Haridy

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In the present study, a numerical simulation study is used to 3-D model the steady-state combustion of a staged natural gas flame in a 300 kW swirl-stabilized burner, using ANSYS solver to find the highest combustion efficiency by changing the inlet air swirl number and burner quarl angle in a furnace and showing the effect of flue gas recirculation, type of fuel and staging. The combustion chamber of the gas turbine is a cylinder of diameter 1006.8 mm, and a height of 1651mm ending with a hood until the exhaust cylinder has been reached, where the exit of combustion products which have a diameter of 300 mm, with a height of 751mm. The model was studied by 15 degree of the circumference due to axisymmetric of the geometry and divided into a mesh of about 1.1 million cells. The numerical simulations were performed by solving the governing equations in a three-dimensional model using realizable K-epsilon equations to express the turbulence and non-premixed flamelet combustion model taking into consideration radiation effect. The validation of the results was done by comparing it with other experimental data to ensure the agreement of the results. The study showed two zones of recirculation. The primary one is at the center of the furnace, and the location of the secondary one varies by changing the quarl angle of the burner. It is found that the increase in temperature in the external recirculation zone is a result of increasing the swirl number of the inlet air stream. Also it was found that recirculating part of the combustion products back to the combustion zone decreases pollutants formation especially nitrogen monoxide.

Keywords: burner selection, natural gas, analysis, recirculation

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Authors: Akan C. Offong, E. J. Anthony, Vasilije Manovic

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A modified steady-state numerical model is developed for the electrochemical reduction of CO₂ to formic acid. The numerical model achieves a CD (current density) (~60 mA/cm²), FE-faradaic efficiency (~98%) and conversion (~80%) for CO₂ electro-reduction to formic acid in a microfluidic cell. The model integrates charge and species transport, mass conservation, and momentum with electrochemistry. Specifically, the influences of Bi-Sn based nanoparticle catalyst (on the cathode surface) at different mole fractions and 1-ethyl-3-methyl imidazolium tetra-fluoroborate ([EMIM][BF₄]) electrolyte, on CD, FE and CO₂ conversion to formic acid is studied. The reaction is carried out at a constant concentration of electrolyte (85% v/v., [EMIM][BF₄]). Based on the mass transfer characteristics analysis (concentration contours), mole ratio 0.5:0.5 Bi-Sn catalyst displays the highest CO₂ mole consumption in the cathode gas channel. After validating with experimental data (polarisation curves) from literature, extensive simulations reveal performance measure: CD, FE and CO₂ conversion. Increasing the negative cathode potential increases the current densities for both formic acid and H₂ formations. However, H₂ formations are minimal as a result of insufficient hydrogen ions in the ionic liquid electrolyte. Moreover, the limited hydrogen ions have a negative effect on formic acid CD. As CO₂ flow rate increases, CD, FE and CO₂ conversion increases.

Keywords: carbon dioxide, electro-chemical reduction, ionic liquids, microfluidics, modelling

Procedia PDF Downloads 146

Authors: Jalal Eddine Benmansour, Khouane Boulanoir, Nacera Bekhadda, Elhassen Benfriha

Abstract:

This paper introduces a novel composite control approach that addresses the challenge of stabilizing the three-axis attitude of a flexible satellite in the presence of vibrations caused by flexible appendages. The key contribution of this research lies in the development of a disturbance observer, which effectively observes and estimates the unwanted torques induced by the vibrations. By utilizing the estimated disturbance, the proposed approach enables efficient compensation for the detrimental effects of vibrations on the satellite system. To govern the attitude angles of the spacecraft, a proportional derivative controller (PD) is specifically designed and proposed. The PD controller ensures precise control over all attitude angles, facilitating stable and accurate spacecraft maneuvering. In order to demonstrate the global stability of the system, the Lyapunov method, a well-established technique in control theory, is employed. Through rigorous analysis, the Lyapunov method verifies the convergence of system dynamics, providing strong evidence of system stability. To evaluate the performance and efficacy of the proposed control algorithm, extensive simulations are conducted. The simulation results validate the effectiveness of the combined approach, showcasing significant improvements in the stabilization and control of the satellite's attitude, even in the presence of disruptive vibrations from flexible appendages. This novel composite control approach presented in this paper contributes to the advancement of satellite attitude control techniques, offering a promising solution for achieving enhanced stability and precision in challenging operational environments.

Keywords: attitude control, flexible satellite, vibration control, disturbance observer

Procedia PDF Downloads 86