Search results for: computational simulations

Authors: Harminder Kaur, Manpreet Kaur, Akanksha Kapila, Reenu

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Schiff base with general formula H₂L was derived from condensation of o-vanillin and 3-nitro-o-phenylenediamine. This Schiff base was used for the synthesis of organotin(IV) complexes with general formula R₂SnL [R=Phenyl or n-octyl] using equimolar quantities. Elemental analysis UV-Vis, FTIR, and multinuclear spectroscopic techniques (¹H, ¹³C, and ¹¹⁹Sn) NMR were carried out for the characterization of the synthesized complexes. These complexes were coloured and soluble in polar solvents. Computational studies have been performed to obtain the details of the geometry and electronic structures of ligand as well as complexes. Geometry of the ligands and complexes have been optimized at the level of Density Functional Theory with B3LYP/6-311G (d,p) and B3LYP/MPW1PW91 respectively followed by vibrational frequency analysis using Gaussian 09. Observed ¹¹⁹Sn NMR chemical shifts of one of the synthesized complexes showed tetrahedral geometry around Tin atom which is also confirmed by DFT. HOMO-LUMO energy distribution was calculated. FTIR, ¹HNMR and ¹³CNMR spectra were also obtained theoretically using DFT. Further IRC calculations were employed to determine the transition state for the reaction and to get the theoretical information about the reaction pathway. Moreover, molecular docking studies can be explored to ensure the anticancer activity of the newly synthesized organotin(IV) complexes.

Keywords: DFT, molecular docking, organotin(IV) complexes, o-vanillin, 3-nitro-o-phenylenediamine

Procedia PDF Downloads 162

Authors: Bo Hu, Mui-Choo Jong, João Frias, Irina Chubarenko, Gabriel Enrique De-la-Torre, Prabhu Kolandhasamy, Md. Jaker Hossain, Elena Esiukova, Lei Su, Hua Deng, Huahong Shi

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Plastic debris in coastal environments undergoes a series of aging processes due to the diverse environmental conditions they are exposed to. Existing research to date lacks a thorough understanding of how these processes affect exposed and non-exposed sides of plastic fragments, leading to potentially biased conclusions on how degradation occurs. This study addresses this knowledge gap by examining surface aging characteristics on both sides (e.g., cracks, delaminations, pits, wrinkles and color residues) of 1573 plastic fragments collected from 15 coastal sites worldwide and conducting outdoor aging simulations. A clear contrast was observed between the two sides of the plastic fragments, where one of the sides often displayed more pronounced aging features. Three key indicators were introduced to quantify the aging characteristics of plastic fragments, with values ranging from 0.00 to 58.00 mm/mm2 (line density), 0.00 to 92.12% (surface loss) and 0.00 to 1.51 (texture index), respectively. Outdoor simulations revealed that sun-exposed sides of plastic sheets developed more cracks, pores, and bubbles, while the shaded sides remained smoother. The annual average solar radiation intensity of 4.47 kWh in the experimental area exacerbated the degradation of the sun-exposed side, as confirmed by a significant increase in carbonyl index, with PE rising from 0.50 to 1.70, PP from 0.18 to 1.10, and PVC from 0.45 to 1.57, indicating photoaging. These results highlight the uneven weathering patterns of plastic fragments on shorelines due to varying environmental stresses. In particular, the side facing the sun exhibited more pronounced signs of aging. Outdoor experiments confirmed that the fragments’ sun-exposed sides experienced significantly higher degrees of weathering compared to the shaded sides. This study demonstrated that the divergent weathering patterns on the two sides of beach plastic fragments were primarily driven by differences in light exposure, duration, and mechanical stress.

Keywords: plastic fragments, coastal environment, surface aging features, two-sided differences

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Authors: Wei Xu, Abdo S. Haidar, Jianxin Gao

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Prosthetic socket is a component that connects the residual limb of an amputee with an artificial prosthesis. It is widely recognized as the most critical component that determines the comfort of a patient when wearing the prosthesis in his/her daily activities. Through the socket, the body weight and its associated dynamic load are distributed and transmitted to the prosthesis during walking, running or climbing. In order to achieve a good-fit socket for an individual amputee, it is essential to obtain the biomechanical properties of the residual limb. In current clinical practices, this is achieved by a touch-and-feel approach which is highly subjective. Although there have been significant advancements in prosthetic technologies such as microprocessor controlled knee and ankle joints in the last decade, the progress in designing a comfortable socket has been rather limited. This means that the current process of socket design is still very time-consuming, and highly dependent on the expertise of the prosthetist. Supported by the state-of-the-art sensor technologies and numerical simulations, a new socket design system is being developed to help prosthetists achieve rapid design of comfortable sockets for above knee amputees. This paper reports the research work related to establishing biomechanical models for socket design. Through numerical simulation using finite element method, comprehensive relationships between pressure on residual limb and socket geometry were established. This allowed local topological adjustment for the socket so as to optimize the pressure distributions across the residual limb. When the full body weight of a patient is exerted on the residual limb, high pressures and shear forces between the residual limb and the socket occur. During numerical simulations, various hyperplastic models, namely Ogden, Yeoh and Mooney-Rivlin, were used, and their effectiveness in representing the biomechanical properties of soft tissues of the residual limb was evaluated. This also involved reverse engineering, which resulted in an optimal representative model under compression test. To validate the simulation results, a range of silicone models were fabricated. They were tested by an indentation device which yielded the force-displacement relationships. Comparisons of results obtained from FEA simulations and experimental tests showed that the Ogden model did not fit well the soft tissue material indentation data, while the Yeoh model gave the best representation of the soft tissue mechanical behavior under indentation. Compared with hyperplastic model, the result showed that elastic model also had significant errors. In addition, normal and shear stress distributions on the surface of the soft tissue model were obtained. The effect of friction in compression testing and the influence of soft tissue stiffness and testing boundary conditions were also analyzed. All these have contributed to the overall goal of designing a good-fit socket for individual above knee amputees.

Keywords: above knee amputee, finite element simulation, hyperplastic model, prosthetic socket

Procedia PDF Downloads 207

Authors: A. Shaygani, R. Saifi, M. S. Saidi, M. Sani

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Particle size distribution, the most important characteristics of aerosols, is obtained through electrical characterization techniques. The dynamics of charged nano-particles under the influence of electric field in electrical mobility spectrometer (EMS) reveals the size distribution of these particles. The accuracy of this measurement is influenced by flow conditions, geometry, electric field and particle charging process, therefore by the transfer function (transfer matrix) of the instrument. In this work, a wire-cylinder corona charger was designed and the combined field-diffusion charging process of injected poly-disperse aerosol particles was numerically simulated as a prerequisite for the study of a multi-channel EMS. The result, a cloud of particles with non-uniform charge distribution, was introduced to the EMS. The flow pattern and electric field in the EMS were simulated using computational fluid dynamics (CFD) to obtain particle trajectories in the device and therefore to calculate the reported signal by each electrometer. According to the output signals (resulted from bombardment of particles and transferring their charges as currents), we proposed a modification to the size of detecting rings (which are connected to electrometers) in order to evaluate particle size distributions more accurately. Based on the capability of the system to transfer information contents about size distribution of the injected particles, we proposed a benchmark for the assessment of optimality of the design. This method applies the concept of Von Neumann entropy and borrows the definition of entropy from information theory (Shannon entropy) to measure optimality. Entropy, according to the Shannon entropy, is the ''average amount of information contained in an event, sample or character extracted from a data stream''. Evaluating the responses (signals) which were obtained via various configurations of detecting rings, the best configuration which gave the best predictions about the size distributions of injected particles, was the modified configuration. It was also the one that had the maximum amount of entropy. A reasonable consistency was also observed between the accuracy of the predictions and the entropy content of each configuration. In this method, entropy is extracted from the transfer matrix of the instrument for each configuration. Ultimately, various clouds of particles were introduced to the simulations and predicted size distributions were compared to the exact size distributions.

Keywords: aerosol nano-particle, CFD, electrical mobility spectrometer, von neumann entropy

Procedia PDF Downloads 345

Authors: A. Oukaci, R. Toufouti, D. Dib, l. Atarsia

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This article presents a multitude of alternative techniques to control the vector control, namely the nonlinear control and sliding mode control. Moreover, the implementation of their control law applied to the high-performance to the induction motor with the objective to improve the tracking control, ensure stability robustness to parameter variations and disturbance rejection. Tests are performed numerical simulations in the Matlab/Simulink interface, the results demonstrate the efficiency and dynamic performance of the proposed strategy.

Keywords: Induction Motor (IM), Non-linear Control (NLC), Sliding Mode Control (SMC), nonlinear sliding surface

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Authors: Bingxi Huang, Yiqing Li, Marek Morzynski, Bernd R. Noack

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We propose a Kriging-based global optimization method for active flow control with multiple actuation parameters. This method is designed to converge quickly and avoid getting trapped into local minima. We follow the model-free explorative gradient method (EGM) to alternate between explorative and exploitive steps. This facilitates a convergence similar to a gradient-based method and the parallel exploration of potentially better minima. In contrast to EGM, both kinds of steps are performed with Kriging surrogate model from the available data. The explorative step maximizes the expected improvement, i.e., favors regions of large uncertainty. The exploitive step identifies the best location of the cost function from the Kriging surrogate model for a subsequent weight-biased linear-gradient descent search method. To verify the effectiveness and robustness of the improved Kriging-based optimization method, we have examined several comparative test problems of varying dimensions with limited evaluation budgets. The results show that the proposed algorithm significantly outperforms some model-free optimization algorithms like genetic algorithm and differential evolution algorithm with a quicker convergence for a given budget. We have also performed direct numerical simulations of the fluidic pinball (N. Deng et al. 2020 J. Fluid Mech.) on three circular cylinders in equilateral-triangular arrangement immersed in an incoming flow at Re=100. The optimal cylinder rotations lead to 44.0% net drag power saving with 85.8% drag reduction and 41.8% actuation power. The optimal results for active flow control based on this configuration have achieved boat-tailing mechanism by employing Coanda forcing and wake stabilization by delaying separation and minimizing the wake region.

Keywords: direct numerical simulations, flow control, kriging, stochastic optimization, wake stabilization

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Authors: Alia Alghosoun, Nabil El Moçayd, Mohammed Seaid

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Modeling dam-break flows over non-flat beds requires an accurate representation of the topography which is the main source of uncertainty in the model. Therefore, developing robust and accurate techniques for reconstructing topography in this class of problems would reduce the uncertainty in the flow system. In many hydraulic applications, experimental techniques have been widely used to measure the bed topography. In practice, experimental work in hydraulics may be very demanding in both time and cost. Meanwhile, computational hydraulics have served as an alternative for laboratory and field experiments. Unlike the forward problem, the inverse problem is used to identify the bed parameters from the given experimental data. In this case, the shallow water equations used for modeling the hydraulics need to be rearranged in a way that the model parameters can be evaluated from measured data. However, this approach is not always possible and it suffers from stability restrictions. In the present work, we propose an adaptive optimal control technique to numerically identify the underlying bed topography from a given set of free-surface observation data. In this approach, a minimization function is defined to iteratively determine the model parameters. The proposed technique can be interpreted as a fractional-stage scheme. In the first stage, the forward problem is solved to determine the measurable parameters from known data. In the second stage, the adaptive control Ensemble Kalman Filter is implemented to combine the optimality of observation data in order to obtain the accurate estimation of the topography. The main features of this method are on one hand, the ability to solve for different complex geometries with no need for any rearrangements in the original model to rewrite it in an explicit form. On the other hand, its achievement of strong stability for simulations of flows in different regimes containing shocks or discontinuities over any geometry. Numerical results are presented for a dam-break flow problem over non-flat bed using different solvers for the shallow water equations. The robustness of the proposed method is investigated using different numbers of loops, sensitivity parameters, initial samples and location of observations. The obtained results demonstrate high reliability and accuracy of the proposed techniques.

Keywords: erodible beds, finite element method, finite volume method, nonlinear elasticity, shallow water equations, stresses in soil

Procedia PDF Downloads 130

Authors: Thomas Rowan, Mohammed Seaid

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A fast finite volume solver for multi-layered shallow water flows with mass exchange and an erodible bed is developed. This enables the user to solve a number of complex sediment-based problems including (but not limited to), dam-break over an erodible bed, recirculation currents and bed evolution as well as levy and dyke failure. This research develops methodologies crucial to the under-standing of multi-sediment fluvial mechanics and waterway design. In this model mass exchange between the layers is allowed and, in contrast to previous models, sediment and fluid are able to transfer between layers. In the current study we use a two-step finite volume method to avoid the solution of the Riemann problem. Entrainment and deposition rates are calculated for the first time in a model of this nature. In the first step the governing equations are rewritten in a non-conservative form and the intermediate solutions are calculated using the method of characteristics. In the second stage, the numerical fluxes are reconstructed in conservative form and are used to calculate a solution that satisfies the conservation property. This method is found to be considerably faster than other comparative finite volume methods, it also exhibits good shock capturing. For most entrainment and deposition equations a bed level concentration factor is used. This leads to inaccuracies in both near bed level concentration and total scour. To account for diffusion, as no vertical velocities are calculated, a capacity limited diffusion coefficient is used. The additional advantage of this multilayer approach is that there is a variation (from single layer models) in bottom layer fluid velocity: this dramatically reduces erosion, which is often overestimated in simulations of this nature using single layer flows. The model is used to simulate a standard dam break. In the dam break simulation, as expected, the number of fluid layers utilised creates variation in the resultant bed profile, with more layers offering a higher deviation in fluid velocity . These results showed a marked variation in erosion profiles from standard models. The overall the model provides new insight into the problems presented at minimal computational cost.

Keywords: erosion, finite volume method, sediment transport, shallow water equations

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Authors: David Nieto Simavilla, Wilco M. H. Verbeeten

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The viscoelastic behavior of polymeric flows under isothermal conditions has been extensively researched. However, most of the processing of polymeric materials occurs under non-isothermal conditions and understanding the linkage between the thermo-physical properties and the process state variables remains a challenge. Furthermore, the cost and energy required to manufacture, recycle and dispose polymers is strongly affected by the thermo-physical properties and their dependence on state variables such as temperature and stress. Experiments show that thermal conductivity in flowing polymers is anisotropic (i.e. direction dependent). This phenomenon has been previously omitted in the study and simulation of industrially relevant flows. Our work combines experimental evidence of a universal relationship between thermal conductivity and stress tensors (i.e. the stress-thermal rule) with differential constitutive equations for the viscoelastic behavior of polymers to provide predictions for the anisotropy in thermal conductivity in uniaxial, planar, equibiaxial and shear flow in commercial polymers. A particular focus is placed on the eXtended Pom-Pom model which is able to capture the non-linear behavior in both shear and elongation flows. The predictions provided by this approach are amenable to implementation in finite elements packages, since viscoelastic and thermal behavior can be described by a single equation. Our results include predictions for flow-induced anisotropy in thermal conductivity for low and high density polyethylene as well as confirmation of our method through comparison with a number of thermoplastic systems for which measurements of anisotropy in thermal conductivity are available. Remarkably, this approach allows for universal predictions of anisotropy in thermal conductivity that can be used in simulations of complex flows in which only the most fundamental rheological behavior of the material has been previously characterized (i.e. there is no need for additional adjusting parameters other than those in the constitutive model). Accounting for polymers anisotropy in thermal conductivity in industrially relevant flows benefits the optimization of manufacturing processes as well as the mechanical and thermal performance of finalized plastic products during use.

Keywords: anisotropy, differential constitutive models, flow simulations in polymers, thermal conductivity

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Authors: Jay Ananth

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The drug discovery process currently requires numerous years of clinical testing as well as money just for a single drug to earn FDA approval. For drugs that even make it this far in the process, there is a very slim chance of receiving FDA approval, resulting in detrimental hurdles to drug accessibility. To minimize these inefficiencies, numerous studies have implemented computational methods, although few computational investigations have focused on a crucial feature of drugs: lipophilicity. Lipophilicity is a physical attribute of a compound that measures its solubility in lipids and is a determinant of drug efficacy. This project leverages Artificial Intelligence to predict the impact of a drug’s lipophilicity on its performance by accounting for factors such as binding affinity and toxicity. The model predicted lipophilicity and binding affinity in the validation set with very high R² scores of 0.921 and 0.788, respectively, while also being applicable to a variety of target receptors. The results expressed a strong positive correlation between lipophilicity and both binding affinity and toxicity. The model helps in both drug development and discovery, providing every pharmaceutical company with recommended lipophilicity levels for drug candidates as well as a rapid assessment of early-stage drugs prior to any testing, eliminating significant amounts of time and resources currently restricting drug accessibility.

Keywords: drug discovery, lipophilicity, ligand-receptor interactions, machine learning, drug development

Procedia PDF Downloads 112

Authors: Manuel Salado, Mikel Rincón, Arkaitz Fidalgo, Roberto Fernandez, Senentxu Lanceros-Méndez

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Lithium-ion batteries (LIBs) are a promising technology for energy storage, but they suffer from safety concerns due to the use of flammable organic solvents in their liquid electrolytes. Solid-state electrolytes (SSEs) offer a potential solution to this problem, but they have their own limitations, such as poor ionic conductivity and high interfacial resistance. The aim of this research was to develop a new type of SSE based on metal-organic frameworks (MOFs) and ionic liquids (ILs). MOFs are porous materials with high surface area and tunable electronic properties, making them ideal for use in SSEs. ILs are liquid electrolytes that are non-flammable and have high ionic conductivity. A series of MOFs were synthesized, and their electrochemical properties were evaluated. The MOFs were then infiltrated with ILs to form a quasi-solid gel and solid xerogel SSEs. The ionic conductivity, interfacial resistance, and electrochemical performance of the SSEs were characterized. The results showed that the MOF-IL SSEs had significantly higher ionic conductivity and lower interfacial resistance than conventional SSEs. The SSEs also exhibited excellent electrochemical performance, with high discharge capacity and long cycle life. The development of MOF-IL SSEs represents a significant advance in the field of solid-state electrolytes. The high ionic conductivity and low interfacial resistance of the SSEs make them promising candidates for use in next-generation LIBs. The data for this research was collected using a variety of methods, including X-ray diffraction, scanning electron microscopy, and electrochemical impedance spectroscopy. The data was analyzed using a variety of statistical and computational methods, including principal component analysis, density functional theory, and molecular dynamics simulations. The main question addressed by this research was whether MOF-IL SSEs could be developed that have high ionic conductivity, low interfacial resistance, and excellent electrochemical performance. The results of this research demonstrate that MOF-IL SSEs are a promising new type of solid-state electrolyte for use in LIBs. The SSEs have high ionic conductivity, low interfacial resistance, and excellent electrochemical performance. These properties make them promising candidates for use in next-generation LIBs that are safer and have higher energy densities.

Keywords: energy storage, solid-electrolyte, ionic liquid, metal-organic-framework, electrochemistry, organic inorganic plastic crystal

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Authors: Peter U. Eze, P. Udaya, Robin J. Evans

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Data hiding can be achieved by Steganography or invisible digital watermarking. For digital watermarking, both accurate retrieval of the embedded watermark and the integrity of the cover image are important. Medical image security in Teleradiology is one of the applications where the embedded patient record needs to be extracted with accuracy as well as the medical image integrity verified. In this research paper, the Constant Correlation Spread Spectrum digital watermarking for medical image tamper detection and accurate embedded watermark retrieval is introduced. In the proposed method, a watermark bit from a patient record is spread in a medical image sub-block such that the correlation of all watermarked sub-blocks with a spreading code, W, would have a constant value, p. The constant correlation p, spreading code, W and the size of the sub-blocks constitute the secret key. Tamper detection is achieved by flagging any sub-block whose correlation value deviates by more than a small value, ℇ, from p. The major features of our new scheme include: (1) Improving watermark detection accuracy for high-pixel depth medical images by reducing the Bit Error Rate (BER) to Zero and (2) block-level tamper detection in a single computational process with simultaneous watermark detection, thereby increasing utility with the same computational cost.

Keywords: Constant Correlation, Medical Image, Spread Spectrum, Tamper Detection, Watermarking

Procedia PDF Downloads 197

Authors: Shaikah Alsubayae, Gianluigi Casse, Carlos Chavez, Jon Taylor, Alan Taylor, Mohammad Alsulimane

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Achieving precise radiotherapy through carbon therapy necessitates the accurate monitoring of radiation dose distribution within the patient's body. This process is pivotal for targeted tumor treatment, minimizing harm to healthy tissues, and enhancing overall treatment effectiveness while reducing the risk of side effects. In our investigation, we adopted a methodological approach to monitor secondary proton doses in carbon therapy using Monte Carlo (MC) simulations. Initially, Geant4 simulations were employed to extract the initial positions of secondary particles generated during interactions between carbon ions and water, including protons, gamma rays, alpha particles, neutrons, and tritons. Subsequently, we explored the relationship between the carbon ion beam and these secondary particles. Interaction vertex imaging (IVI) proves valuable for monitoring dose distribution during carbon therapy, providing information about secondary particle locations and abundances, particularly protons. The IVI method relies on charged particles produced during ion fragmentation to gather range information by reconstructing particle trajectories back to their point of origin, known as the vertex. In the context of carbon ion therapy, our simulation results indicated a strong correlation between some secondary particles and the range of carbon ions. However, challenges arose due to the unique elongated geometry of the target, hindering the straightforward transmission of forward-generated protons. Consequently, the limited protons that did emerge predominantly originated from points close to the target entrance. Fragment (protons) trajectories were approximated as straight lines, and a beam back-projection algorithm, utilizing interaction positions recorded in Si detectors, was developed to reconstruct vertices. The analysis revealed a correlation between the reconstructed and actual positions.

Keywords: radiotherapy, carbon therapy, monitor secondary proton doses, interaction vertex imaging

Procedia PDF Downloads 78

Authors: Weirong Wang, Shenghong Huang, Xisheng Luo, Zhenyu Li

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Material mixing process and related dynamic issues at extreme compressing conditions have gained more and more concerns in last ten years because of the engineering appealings in inertial confinement fusion (ICF) and hypervelocity aircraft developments. However, there lacks models and methods that can handle fully coupled turbulent material mixing and complex fluid evolution under conditions of high energy density regime up to now. In aspects of macro hydrodynamics, three numerical methods such as direct numerical simulation (DNS), large eddy simulation (LES) and Reynolds-averaged Navier–Stokes equations (RANS) has obtained relative acceptable consensus under the conditions of low energy density regime. However, under the conditions of high energy density regime, they can not be applied directly due to occurrence of dissociation, ionization, dramatic change of equation of state, thermodynamic properties etc., which may make the governing equations invalid in some coupled situations. However, in view of micro/meso scale regime, the methods based on Molecular Dynamics (MD) as well as Monte Carlo (MC) model are proved to be promising and effective ways to investigate such issues. In this study, both classical MD and first-principle based electron force field MD (eFF-MD) methods are applied to investigate Richtmyer-Meshkov Instability of metal Lithium and gas Hydrogen (Li-H2) interface mixing at different shock loading speed ranging from 3 km/s to 30 km/s. It is found that: 1) Classical MD method based on predefined potential functions has some limits in application to extreme conditions, since it cannot simulate the ionization process and its potential functions are not suitable to all conditions, while the eFF-MD method can correctly simulate the ionization process due to its ‘ab initio’ feature; 2) Due to computational cost, the eFF-MD results are also influenced by simulation domain dimensions, boundary conditions and relaxation time choices, etc., in computations. Series of tests have been conducted to determine the optimized parameters. 3) Ionization induced by strong shock compression has important effects on Li-H2 interface evolutions of RMI, indicating a new micromechanism of RMI under conditions of high energy density regime.

Keywords: first-principle, ionization, molecular dynamics, material mixture, Richtmyer-Meshkov instability

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Authors: Bruno RamaëL, GwenaëL Page, Catherine Knopf-Lenoir, Olivier Baledent, Anne-Virginie Salsac

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No routine technique currently exists for clinicians to measure the mechanical properties of vascular walls non-invasively. Most of the data available in the literature come from traction or dilatation tests conducted ex vivo on native blood vessels. The objective of the study is to develop a non-invasive characterization technique based on Magnetic Resonance Imaging (MRI) measurements of the deformation of vascular walls under pulsating blood flow conditions. The goal is to determine the mechanical properties of the vessels by inverse analysis, coupling imaging measurements and numerical simulations of the fluid-structure interactions. The hyperelastic properties are identified using Solidworks and Ansys workbench (ANSYS Inc.) solving an optimization technique. The vessel of interest targeted in the study is the common carotid artery. In vivo MRI measurements of the vessel anatomy and inlet velocity profiles was acquired along the facial vascular network on a cohort of 30 healthy volunteers: - The time-evolution of the blood vessel contours and, thus, of the cross-section surface area was measured by 3D imaging angiography sequences of phase-contrast MRI. - The blood flow velocity was measured using a 2D CINE MRI phase contrast (PC-MRI) method. Reference arterial pressure waveforms were simultaneously measured in the brachial artery using a sphygmomanometer. The three-dimensional (3D) geometry of the arterial network was reconstructed by first creating an STL file from the raw MRI data using the open source imaging software ITK-SNAP. The resulting geometry was then transformed with Solidworks into volumes that are compatible with Ansys softwares. Tetrahedral meshes of the wall and fluid domains were built using the ANSYS Meshing software, with a near-wall mesh refinement method in the case of the fluid domain to improve the accuracy of the fluid flow calculations. Ansys Structural was used for the numerical simulation of the vessel deformation and Ansys CFX for the simulation of the blood flow. The fluid structure interaction simulations showed that the systolic and diastolic blood pressures of the common carotid artery could be taken as reference pressures to identify the mechanical properties of the different arteries of the network. The coefficients of the hyperelastic law were identified using Ansys Design model for the common carotid. Under large deformations, a stiffness of 800 kPa is measured, which is of the same order of magnitude as the Young modulus of collagen fibers. Areas of maximum deformations were highlighted near bifurcations. This study is a first step towards patient-specific characterization of the mechanical properties of the facial vessels. The method is currently applied on patients suffering from facial vascular malformations and on patients scheduled for facial reconstruction. Information on the blood flow velocity as well as on the vessel anatomy and deformability will be key to improve surgical planning in the case of such vascular pathologies.

Keywords: identification, mechanical properties, arterial walls, MRI measurements, numerical simulations

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Authors: N. Balamurugan, N. V. Mahalakshmi

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Compression ignition (CI) engines are known for their high thermal efficiency in comparison with spark-ignited (SI) engines. This makes CI engines a potential candidate for the future prime source of power for transportation sector to reduce greenhouse gas emissions and to shrink carbon footprint. However, CI engines produce high levels of NOx and soot emissions. Conventional methods to reduce NOx and soot emissions often result in the infamous NOx-soot trade-off. The injection parameters are one of the most important factors in the working of CI engines. The engine performance, power output, economy etc., is greatly dependent on the effectiveness of the injection parameters. The injection parameter has their direct impact on combustion process and pollutant formation. The injection parameter’s values are required to be optimised according to the application of the engine. Control of fuel injection mode is one method for reduction of NOx and soot emissions that is achievable. This study aims to assess, compare and analyse the influence of the effect of injection characteristics that is SOI timing studied on combustion and emissions in in-cylinder combustion processes with that of conventional DI Diesel Engine system using the commercial Computational Fluid Dynamic (CFD) package STAR- CD ES-ICE.

Keywords: variation of injection timing, compression ignition engine, spark-ignited, Computational Fluid Dynamic

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Authors: K. Jagannath, Akhilesh Kotian, S. S. Sharma, Achutha Kini U., P. R. Prabhu

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Boiling process is characterized by the rapid formation of vapour bubbles at the solid–liquid interface (nucleate boiling) with pre-existing vapour or gas pockets. Computational fluid dynamics (CFD) is an important tool to study bubble dynamics. In the present study, CFD simulation has been carried out to determine the bubble detachment diameter and its terminal velocity. Volume of fluid method is used to model the bubble and the surrounding by solving single set of momentum equations and tracking the volume fraction of each of the fluids throughout the domain. In the simulation, bubble is generated by allowing water-vapour to enter a cylinder filled with liquid water through an inlet at the bottom. After the bubble is fully formed, the bubble detaches from the surface and rises up during which the bubble accelerates due to the net balance between buoyancy force and viscous drag. Finally when these forces exactly balance each other, it attains a constant terminal velocity. The bubble detachment diameter and the terminal velocity of the bubble are captured by the monitor function provided in FLUENT. The detachment diameter and the terminal velocity obtained is compared with the established results based on the shape of the bubble. A good agreement is obtained between the results obtained from simulation and the equations in comparison with the established results.

Keywords: bubble growth, computational fluid dynamics, detachment diameter, terminal velocity

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Authors: Ramiro Gustavo Ramirez Camacho, Waldir De Oliveira, Eraldo Cruz Dos Santos, Edna Raimunda Da Silva, Tania Marie Arispe Angulo, Carlos Eduardo Alves Da Costa, Tânia Cristina Alves Dos Reis

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It presents a preliminary design methodology of an axial fan based on the lift wing theory and the potential vortex hypothesis. The literature considers a study of acoustic and engineering expertise to model a fan with low noise. Axial fans with inadequate intake geometry, often suffer poor condition of the flow at the entrance, varying from velocity profiles spatially asymmetric to swirl floating with respect to time, this produces random forces acting on the blades. This produces broadband gust noise which in most cases triggers the tonal noise. The analysis of the axial flow fan will be conducted for the solution of the Navier-Stokes equations and models of turbulence in steady and transitory (RANS - URANS) 3-D, in order to find an efficient aerodynamic design, with low noise and suitable for industrial installation. Therefore, the process will require the use of computational optimization methods, aerodynamic design methodologies, and numerical methods as CFD- Computational Fluid Dynamics. The objective is the development of the methodology of the construction axial fan, provide of design the geometry of the blade, and evaluate aerodynamic performance

Keywords: Axial fan design, CFD, Preliminary Design, Optimization

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Authors: Amira Bousselmi

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This article presents a PIFA antenna designed for geolocation applications (GNSS) operating on 1.278 GHz, 2.8 GHz, 5.7 GHz and 10 GHz. To improve the performance of the antenna, an artificial magnetic conductor structure (AMC) was used. Adding the antenna with AMC resulted in a measured gain of 4.78 dBi. The results of simulations and measurements are presented. CST Microwave Studio is used to design and compare antenna performance. An antenna design methodology, design and characterization of the AMC surface are described as well as the simulated and measured performances of the AMC antenna are then discussed. Finally, in Section V, there is a conclusion.

Keywords: antenna multiband, global navigation system, AMC, Galeleo

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Authors: A. F. Momin, D. V. Khakhar

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Granular materials consist of particulate particles found in nature and various industries that, due to gravity flow, behave macroscopically like liquids. A fundamental industrial unit operation is a hopper with inclined walls or a converging channel in which material flows downward under gravity and exits the storage bin through the bottom outlet. The simplest form of the flow corresponds to a wedge-shaped, quasi-two-dimensional geometry with smooth walls and radially directed gravitational force toward the apex of the wedge. These flows were examined using the Mohr-Coulomb criterion in the classic work of Savage (1965), while Ravi Prakash and Rao used the critical state theory (1988). The smooth-wall radial gravity (SWRG) wedge-shaped hopper is simulated using the discrete element method (DEM) to test existing theories. DEM simulations involve the solution of Newton's equations, taking particle-particle interactions into account to compute stress and velocity fields for the flow in the SWRG system. Our computational results are consistent with the predictions of Savage (1965) and Ravi Prakash and Rao (1988), except for the region near the exit, where both viscous and frictional effects are present. To further comprehend this behaviour, a parametric analysis is carried out to analyze the rheology of wedge-shaped hoppers by varying the orifice diameter, wedge angle, friction coefficient, and stiffness. The conclusion is that velocity increases as the flow rate increases but decreases as the wedge angle and friction coefficient increase. We observed no substantial changes in velocity due to varying stiffness. It is anticipated that stresses at the exit result from the transfer of momentum during particle collisions; for this reason, relationships between viscosity and shear rate are shown, and all data are collapsed into a single curve. In addition, it is demonstrated that viscosity and volume fraction exhibit power law correlations with the inertial number and that all the data collapse into a single curve. A continuum model for determining granular flows is presented using empirical correlations.

Keywords: discrete element method, gravity flow, smooth-wall, wedge-shaped hoppers

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Authors: Geetanjali Yadav, Arpit Mishra, Parthsarathi Ghosh, Ramkrishna Sen

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The world is facing problems of increasing global CO2 emissions, climate change and fuel crisis. Therefore, several renewable and sustainable energy alternatives should be investigated to replace non-renewable fuels in future. Algae presents itself a versatile feedstock for the production of variety of fuels (biodiesel, bioethanol, bio-hydrogen etc.) and high value compounds for food, fodder, cosmetics and pharmaceuticals. Microalgae are simple microorganisms that require water, light, CO2 and nutrients for growth by the process of photosynthesis and can grow in extreme environments, utilize waste gas (flue gas) and waste waters. Mixing, however, is a crucial parameter within the culture system for the uniform distribution of light, nutrients and gaseous exchange in addition to preventing settling/sedimentation, creation of dark zones etc. The overarching goal of the present study is to improve photobioreactor (PBR) design for enhancing dissolution of CO2 from ambient air (0.039%, v/v), pure CO2 and coal-fired flue gas (10 ± 2%) into microalgal PBRs. Computational fluid dynamics (CFD), a state-of-the-art technique has been used to solve partial differential equations with turbulence closure which represents the dynamics of fluid in a photobioreactor. In this paper, the hydrodynamic performance of the PBR has been characterized and compared with that of the conventional bubble column PBR using CFD. Parameters such as flow rate (Q), mean velocity (u), mean turbulent kinetic energy (TKE) were characterized for each experiment that was tested across different aeration schemes. The results showed that the modified PBR design had superior liquid circulation properties and gas-liquid transfer that resulted in creation of uniform environment inside PBR as compared to conventional bubble column PBR. The CFD technique has shown to be promising to successfully design and paves path for a future research in order to develop PBRs which can be commercially available for scale-up microalgal production.

Keywords: computational fluid dynamics, microalgae, bubble column photbioreactor, flue gas, simulation

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Authors: Sukru Merey, Caglar Sinayuc

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Gas hydrate deposits which are found in deep ocean sediments and in permafrost regions are supposed to be a fossil fuel reserve for the future. The Black Sea is also considered rich in terms of gas hydrates. It abundantly contains gas hydrates as methane (CH₄~80 to 99.9%) source. In this study, by using the literature, seismic and other data of the Black Sea such as salinity, porosity of the sediments, common gas type, temperature distribution and pressure gradient, the optimum gas production method for the Black Sea gas hydrates was selected as mainly depressurization method. Numerical simulations were run to analyze gas production from gas hydrate deposited in turbidites in the Black Sea by depressurization.

Keywords: CH4 hydrate, Black Sea hydrates, gas hydrate experiments, HydrateResSim

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Authors: Benedictus Asriparusa, Lathifah Al Hakimi, Aulia Husada

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A large amount of energy is being wasted by the release of natural gas associated with the oil industry. This release interrupts the environment particularly atmosphere layer condition globally which contributes to global warming impact. This research presents an overview of the methods employed by researchers in PT. Chevron Pacific Indonesia in the Minas area to determine a new prediction method of measuring and reducing gas flaring and its emission. The method emphasizes advanced research which involved analytical studies, numerical studies, modeling, and computer simulations, amongst other techniques. A flaring system is the controlled burning of natural gas in the course of routine oil and gas production operations. This burning occurs at the end of a flare stack or boom. The combustion process releases emissions of greenhouse gases such as NO2, CO2, SO2, etc. This condition will affect the chemical composition of air and environment around the boundary layer mainly during transition season. Transition season in Indonesia is absolutely very difficult condition to predict its pattern caused by the difference of two air mass conditions. This paper research focused on transition season in 2013. A simulation to create the new pattern of the pollutants distribution is needed. This paper has outlines trends in gas flaring modeling and current developments to predict the dominant variables in the pollutants distribution. A Fluent model is used to simulate the distribution of pollutants gas coming out of the stack, whereas WRF model output is used to overcome the limitations of the analysis of meteorological data and atmospheric conditions in the study area. Based on the running model, the most influence factor was wind speed. The goal of the simulation is to predict the new pattern based on the time of fastest wind and slowest wind occurs for pollutants distribution. According to the simulation results, it can be seen that the fastest wind (last of March) moves pollutants in a horizontal direction and the slowest wind (middle of May) moves pollutants vertically. Besides, the design of flare stack in compliance according to EPA Oil and Gas Facility Stack Parameters likely shows pollutants concentration remains on the under threshold NAAQS (National Ambient Air Quality Standards).

Keywords: flare motion, new prediction, pollutants distribution, transition season, WRF model

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Authors: Jinwooung Kim, Jae-Hwan Jung, Seong-Jun Kim, Sung-Ah Kim

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Because the building envelope has a significant impact on the operation and maintenance stage of the building, designing the facade considering the performance can improve the performance of the building and lower the maintenance cost of the building. In general, however, optimizing two or more performance factors confronts the limits of time and computational tools. The optimization phase typically repeats infinitely until a series of processes that generate alternatives and analyze the generated alternatives achieve the desired performance. In particular, as complex geometry or precision increases, computational resources and time are prohibitive to find the required performance, so an optimization methodology is needed to deal with this. Instead of directly analyzing all the alternatives in the optimization process, applying experimental techniques (heuristic method) learned through experimentation and experience can reduce resource waste. This study proposes and verifies a method to optimize the double envelope of a building composed of a perforated panel using machine learning to the design geometry and quantitative performance. The proposed method is to achieve the required performance with fewer resources by supplementing the existing method which cannot calculate the complex shape of the perforated panel.

Keywords: building envelope, machine learning, perforated metal, multi-factor optimization, façade

Procedia PDF Downloads 224

Authors: Tanu Khanuja, Harikrishnan N. Unni

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Head is the most vulnerable part of human body and may cause severe life threatening injuries. As the in vivo brain response cannot be recorded during injury, computational investigation of the head model could be really helpful to understand the injury mechanism. Majority of the physical damage to living tissues are caused by relative motion within the tissue due to tensile and shearing structural failures. The present Finite Element study focuses on investigating intracranial pressure and stress/strain distributions resulting from impact loads on various sites of human head. This is performed by the development of the 3D model of a human head with major segments like cerebrum, cerebellum, brain stem, CSF (cerebrospinal fluid), and skull from patient specific MRI (magnetic resonance imaging). The semi-automatic segmentation of head is performed using AMIRA software to extract finer grooves of the brain. To maintain the accuracy high number of mesh elements are required followed by high computational time. Therefore, the mesh optimization has also been performed using tetrahedral elements. In addition, model validation with experimental literature is performed as well. Hard tissues like skull is modeled as elastic whereas soft tissues like brain is modeled with viscoelastic prony series material model. This paper intends to obtain insights into the severity of brain injury by analyzing impacts on frontal, top, back, and temporal sites of the head. Yield stress (based on von Mises stress criterion for tissues) and intracranial pressure distribution due to impact on different sites (frontal, parietal, etc.) are compared and the extent of damage to cerebral tissues is discussed in detail. This paper finds that how the back impact is more injurious to overall head than the other. The present work would be helpful to understand the injury mechanism of traumatic brain injury more effectively.

Keywords: dynamic impact analysis, finite element analysis, intracranial pressure, MRI, traumatic brain injury, von Misses stress

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Authors: Nasim Fallahi, Erasmo Carrera, Alfonso Pagani

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Variable angle tow describes the fibres which are curvilinearly steered in a composite lamina. Significantly, stiffness tailoring freedom of VAT composite laminate can be enlarged and enabled. Composite structures with curvilinear fibres have been shown to improve the buckling load carrying capability in contrast with the straight laminate composites. However, the optimal design and analysis of VAT are faced with high computational efforts due to the increasing number of variables. In this article, an efficient optimum solution has been used in combination with 1D Carrera’s Unified Formulation (CUF) to investigate the optimum fibre orientation angles for buckling analysis. The particular emphasis is on the LE-based CUF models, which provide a Lagrange Expansions to address a layerwise description of the problem unknowns. The first critical buckling load has been considered under simply supported boundary conditions. Special attention is lead to the sensitivity of buckling load corresponding to the fibre orientation angle in comparison with the results which obtain through the Genetic Algorithm (GA) optimization frame and then Artificial Neural Network (ANN) is applied to investigate the accuracy of the optimized model. As a result, numerical CUF approach with an optimal solution demonstrates the robustness and computational efficiency of proposed optimum methodology.

Keywords: beam structures, layerwise, optimization, variable stiffness

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Authors: Roberto Cabezas H

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The current work shows the methodology developed to create narrative lighting spaces for the multimedia performance piece 'cluster: the vanished paradise.' This empirical research is focused on exploring unconventional roles for machines in subjective creative processes, by delving into the semantics of data and machine intelligence algorithms in hybrid technological, creative contexts to expand epistemic domains trough human-machine cooperation. The creative process in scenic and performing arts is guided mostly by intuition; from that idea, we developed an approach to embed collective intuition in computational creative systems, by joining the properties of Generative Adversarial Networks (GAN’s) and Fuzzy Clustering based on a semi-supervised data creation and analysis pipeline. The model makes use of GAN’s to learn from phenomenological data (data generated from experience with lighting scenography) and algorithmic design data (augmented data by procedural design methods), fuzzy logic clustering is then applied to artificially created data from GAN’s to define narrative transitions built on membership index; this process allowed for the creation of simple and complex spaces with expressive capabilities based on position and light intensity as the parameters to guide the narrative. Hybridization comes not only from the human-machine symbiosis but also on the integration of different techniques for the implementation of the aided design system. Machine intelligence tools as proposed in this work are well suited to redefine collaborative creation by learning to express and expand a conglomerate of ideas and a wide range of opinions for the creation of sensory experiences. We found in GAN’s and Fuzzy Logic an ideal tool to develop new computational models based on interaction, learning, emotion and imagination to expand the traditional algorithmic model of computation.

Keywords: fuzzy clustering, generative adversarial networks, human-machine cooperation, hybrid collective data, multimedia performance

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Authors: Antoifi Abdoulhalik, Ashraf Ahmed

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Saltwater intrusion (SWI) in coastal aquifers has become a growing threat for many countries around the world. While various control measures have been suggested to mitigate SWI, the construction of subsurface physical barriers remains one of the most effective solutions for this problem. In this work, we used laboratory experiments and numerical simulations to investigate the effectiveness of subsurface dams in heterogeneous layered coastal aquifer with different layering patterns. Four different cases were investigated, including a homogeneous (case H), and three heterogeneous cases in which a low permeability (K) layer was set in the top part of the system (case LH), in the middle part of the system (case HLH) and the bottom part of the system (case HL). Automated image analysis technique was implemented to quantify the main SWI parameters under high spatial and temporal resolution. The method also provides transient salt concentration maps, allowing for the first time clear visualization of the spillage of saline water over the dam (advancing wedge condition) as well as the flushing of residual saline water from the freshwater area (receding wedge condition). The SEAWAT code was adopted for the numerical simulations. The results show that the presence of an overlying layer of low permeability enhanced the ability of the dam to retain the saline water. In such conditions, the rate of saline water spillage and inland extension may considerably be reduced. Conversely, the presence of an underlying low K layer led to a faster increase of saltwater volume on the seaward side of the wall, therefore considerably facilitating the spillage. The results showed that a complete removal of the residual saline water eventually occurred in all the investigated scenarios, with a rate of removal strongly affected by the hydraulic conductivity of the lower part of the aquifer. The data showed that the addition of the underlying low K layer in case HL caused the complete flushing to be almost twice longer than in the homogeneous scenario.

Keywords: heterogeneous coastal aquifers, laboratory experiments, physical barriers, seawater intrusion control

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Authors: B. Vadiraj, S. N. Omkar, B. Kapil Bharadwaj, Yash Vardhan Gupta

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During manned exploration of space, missions will require astronaut crewmembers to perform Extra Vehicular Activities (EVAs) for a variety of tasks. These EVAs take place after long periods of operations in space, and in and around unique vehicles, space structures and systems. Considering the remoteness and time spans in which these vehicles will operate, EVA system operations should utilize common worksites, tools and procedures as much as possible to increase the efficiency of training and proficiency in operations. All of the preparations need to be carried out based on studies of astronaut motions. Until now, development and training activities associated with the planned EVAs in Russian and U.S. space programs have relied almost exclusively on physical simulators. These experimental tests are expensive and time consuming. During the past few years a strong increase has been observed in the use of computer simulations due to the fast developments in computer hardware and simulation software. Based on this idea, an effort to develop a computational simulation system to model human dynamic motion for EVA is initiated. This study focuses on the simulation of an astronaut moving the orbital replaceable units into the worksites or removing them from the worksites. Our physics-based methodology helps fill the gap in quantitative analysis of astronaut EVA by providing a multisegment human arm model. Simulation work described in the study improves on the realism of previous efforts, incorporating joint stops to account for the physiological limits of range of motion. To demonstrate the utility of this approach human arm model is simulated virtually using ADAMS/LifeMOD® software. Kinematic mechanism for the astronaut’s task is studied from joint angles and torques. Simulation results obtained is validated with numerical simulation based on the principles of Newton-Euler method. Torques determined using mathematical model are compared among the subjects to know the grace and consistency of the task performed. We conclude that due to uncertain nature of exploration-class EVA, a virtual model developed using multibody dynamics approach offers significant advantages over traditional human modeling approaches.

Keywords: extra vehicular activity, biomechanics, inverse kinematics, human body modeling

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Authors: Percy Galvez, Anatoly Petukhin, Paul Somerville, Ken Miyakoshi, Kojiro Irikura, Daniel Peter

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Physics-based dynamic rupture modelling is necessary for estimating parameters such as rupture velocity and slip rate function that are important for ground motion simulation, but poorly resolved by observations, e.g. by seismic source inversion. In order to generate a large number of physically self-consistent rupture models, whose rupture process is consistent with the spatio-temporal heterogeneity of past earthquakes, we use multicycle simulations under the heterogeneous rate-and-state (RS) friction law for a 45deg dip-slip fault. We performed a parametrization study by fully dynamic rupture modeling, and then, a set of spontaneous source models was generated in a large magnitude range (Mw > 7.0). In order to validate rupture models, we compare the source scaling relations vs. seismic moment Mo for the modeled rupture area S, as well as average slip Dave and the slip asperity area Sa, with similar scaling relations from the source inversions. Ground motions were also computed from our models. Their peak ground velocities (PGV) agree well with the GMPE values. We obtained good agreement of the permanent surface offset values with empirical relations. From the heterogeneous rupture models, we analyzed parameters, which are critical for ground motion simulations, i.e. distributions of slip, slip rate, rupture initiation points, rupture velocities, and source time functions. We studied cross-correlations between them and with the friction weakening distance Dc value, the only initial heterogeneity parameter in our modeling. The main findings are: (1) high slip-rate areas coincide with or are located on an outer edge of the large slip areas, (2) ruptures have a tendency to initiate in small Dc areas, and (3) high slip-rate areas correlate with areas of small Dc, large rupture velocity and short rise-time.

Keywords: earthquake dynamics, strong ground motion prediction, seismic engineering, source characterization

Procedia PDF Downloads 144