Search results for: computational simulations

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

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

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

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Authors: Sara Soltanpour, Adolfo Foriero

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Frost heave is arguably the most problematic adverse phenomenon in cold region areas. Frost heave is a complex process that depends on heat and water transfer. These coupled physical fields generate considerable heave stresses as well as deformations. In the present study, a coupled thermal-hydraulic-mechanical (THM) model using COMSOL Multiphysics in frozen unsaturated soils, such as fine sand, is investigated. Particular attention to the frost heave and temperature distribution, as well as the water migrating during soil freezing, is assessed. The results obtained from the numerical simulations are consistent with the results measured in the full-scale tests conducted by Cold Regions Research and Engineering Laboratory (CRREL).

Keywords: frost heave, numerical simulations, COMSOL software, unsaturated freezing soil

Procedia PDF Downloads 127

Authors: S. K. Verma, S. L. Sinha, D. K. Chandraker

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The Advanced Heavy Water Reactor (AHWR) is a vertical pressure tube type, heavy water moderated and boiling light water cooled natural circulation based reactor. The fuel bundle of AHWR contains 54 fuel rods arranged in three concentric rings of 12, 18 and 24 fuel rods. This fuel bundle is divided into a number of imaginary interacting flow passage called subchannels. Single phase flow condition exists in reactor rod bundle during startup condition and up to certain length of rod bundle when it is operating at full power. Prediction of the thermal margin of the reactor during startup condition has necessitated the determination of the turbulent mixing rate of coolant amongst these subchannels. Thus, it is vital to evaluate turbulent mixing between subchannels of AHWR rod bundle. With the remarkable progress in the computer processing power, the computational fluid dynamics (CFD) methodology can be useful for investigating the thermal–hydraulic characteristics phenomena in the nuclear fuel assembly. The present report covers the results of simulation of pressure drop, velocity variation and turbulence intensity on single rod bundle with 54 rods in circular arrays. In this investigation, 54-rod assemblies are simulated with ANSYS Fluent 15 using steady simulations with an ANSYS Workbench meshing. The simulations have been carried out with water for Reynolds number 9861.83. The rod bundle has a mean flow area of 4853.0584 mm2 in the bare region with the hydraulic diameter of 8.105 mm. In present investigation, a benchmark k-ε model has been used as a turbulence model and the symmetry condition is set as boundary conditions. Simulation are carried out to determine the turbulent mixing rate in the simulated subchannels of the reactor. The size of rod and the pitch in the test has been same as that of actual rod bundle in the prototype. Water has been used as the working fluid and the turbulent mixing tests have been carried out at atmospheric condition without heat addition. The mean velocity in the subchannel has been varied from 0-1.2 m/s. The flow conditions are found to be closer to the actual reactor condition.

Keywords: AHWR, CFD, single-phase turbulent mixing rate, thermal–hydraulic

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Authors: Chih-Hua Wu, Bang-Fuh Chen, Keryea Soong

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Midges can move on the surface of the water at speeds of approximately 340 body-lengths/s and can move continuously for >90 min. Their wings periodically scull the sea surface to push water backward and thus generate thrust; their other body parts, including their three pairs of legs, touch the water only occasionally. The aim of this study was to investigate the locomotion mechanism of marine midges with a size of 2 mm and living in shallow reefs in Wanliton, southern Taiwan. We assumed that midges generate lift through two mechanisms: by sculling the surface of seawater to leverage the generated tension for thrust and by retracting their wings to generate aerodynamic lift at a suitable angle of attack. We performed computational fluid dynamic simulations to determine the mechanism of midge locomotion above the surface of the water. The simulations indicated that ground effects are essential and that both the midge trunk and wing tips must be very close to the water surface to produce sufficient lift to keep the midge airborne. Furthermore, a high wing-beat frequency is crucial for the midge to produce sufficient lift during wing retraction. Accordingly, ground effects, forward speed, and high wing-beat frequency are major factors influencing the ability of midges to generate sufficient lift and remain airborne above the water surface.

Keywords: ground effect, water locomotion, CFD, aerodynamic lift

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Authors: M. Pienaar, J. W. Odendaal, J. C. Smit, J. Joubert

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Simulations are commonly used to predict the bistatic radar cross section (RCS) of military targets since characterization measurements can be expensive and time consuming. It is thus important to accurately predict the bistatic RCS of targets. Computational electromagnetic (CEM) methods can be used for bistatic RCS prediction. CEM methods are divided into full-wave and asymptotic methods. Full-wave methods are numerical approximations to the exact solution of Maxwell’s equations. These methods are very accurate but are computationally very intensive and time consuming. Asymptotic techniques make simplifying assumptions in solving Maxwell's equations and are thus less accurate but require less computational resources and time. Asymptotic techniques can thus be very valuable for the prediction of bistatic RCS of electrically large targets, due to the decreased computational requirements. This study extends previous work by validating the accuracy of asymptotic techniques to predict bistatic RCS through comparison with full-wave simulations as well as measurements. Validation is done with canonical structures as well as complex realistic aircraft models instead of only looking at a complex slicy structure. The slicy structure is a combination of canonical structures, including cylinders, corner reflectors and cubes. Validation is done over large bistatic angles and at different polarizations. Bistatic RCS measurements were conducted in a compact range, at the University of Pretoria, South Africa. The measurements were performed at different polarizations from 2 GHz to 6 GHz. Fixed bistatic angles of β = 30.8°, 45° and 90° were used. The measurements were calibrated with an active calibration target. The EM simulation tool FEKO was used to generate simulated results. The full-wave multi-level fast multipole method (MLFMM) simulated results together with the measured data were used as reference for validation. The accuracy of physical optics (PO) and geometrical optics (GO) was investigated. Differences relating to amplitude, lobing structure and null positions were observed between the asymptotic, full-wave and measured data. PO and GO were more accurate at angles close to the specular scattering directions and the accuracy seemed to decrease as the bistatic angle increased. At large bistatic angles PO did not perform well due to the shadow regions not being treated appropriately. PO also did not perform well for canonical structures where multi-bounce was the main scattering mechanism. PO and GO do not account for diffraction but these inaccuracies tended to decrease as the electrical size of objects increased. It was evident that both asymptotic techniques do not properly account for bistatic structural shadowing. Specular scattering was calculated accurately even if targets did not meet the electrically large criteria. It was evident that the bistatic RCS prediction performance of PO and GO depends on incident angle, frequency, target shape and observation angle. The improved computational efficiency of the asymptotic solvers yields a major advantage over full-wave solvers and measurements; however, there is still much room for improvement of the accuracy of these asymptotic techniques.

Keywords: asymptotic techniques, bistatic RCS, geometrical optics, physical optics

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Authors: Deisy Becerra, Edwar Perez, Nicolas Rios, Miguel Asuaje

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Progressing Cavity Pump (PCP) is a type of positive displacement pump that is being awarded greater importance as capable artificial lift equipment in the heavy oil field. The most commonly PCP used is driven single lobe pump that consists of a single external helical rotor turning eccentrically inside a double internal helical stator. This type of pump was analyzed by the experimental and Computational Fluid Dynamic (CFD) approach from the DCAB031 model located in a closed-loop arrangement. Experimental measurements were taken to determine the pressure rise and flow rate with a flow control valve installed at the outlet of the pump. The flowrate handled was measured by a FLOMEC-OM025 oval gear flowmeter. For each flowrate considered, the pump’s rotational speed and power input were controlled using an Invertek Optidrive E3 frequency driver. Once a steady-state operation was attained, pressure rise measurements were taken with a Sper Scientific wide range digital pressure meter. In this study, water and three Newtonian oils of different viscosities were tested at different rotational speeds. The CFD model implementation was developed on Star- CCM+ using an Overset Mesh that includes the relative motion between rotor and stator, which is one of the main contributions of the present work. The simulations are capable of providing detailed information about the pressure and velocity fields inside the device in laminar and unsteady regimens. The simulations have a good agreement with the experimental data due to Mean Squared Error (MSE) in under 21%, and the Grid Convergence Index (GCI) was calculated for the validation of the mesh, obtaining a value of 2.5%. In this case, three different rotational speeds were evaluated (200, 300, 400 rpm), and it is possible to show a directly proportional relationship between the rotational speed of the rotor and the flow rate calculated. The maximum production rates for the different speeds for water were 3.8 GPM, 4.3 GPM, and 6.1 GPM; also, for the oil tested were 1.8 GPM, 2.5 GPM, 3.8 GPM, respectively. Likewise, an inversely proportional relationship between the viscosity of the fluid and pump performance was observed, since the viscous oils showed the lowest pressure increase and the lowest volumetric flow pumped, with a degradation around of 30% of the pressure rise, between performance curves. Finally, the Productivity Index (PI) remained approximately constant for the different speeds evaluated; however, between fluids exist a diminution due to the viscosity.

Keywords: computational fluid dynamic, CFD, Newtonian fluids, overset mesh, PCP pressure rise

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Authors: Emmanuel U. Ohaegbulem, Felix N. Nwobi

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Alternative and simple computational arrangements in carrying out multivariate profile analysis when more than two groups (populations) are involved are presented. These arrangements have been demonstrated to not only yield equivalent results for the test statistics (the Wilks lambdas), but they have less computational efforts relative to other arrangements so far presented in the literature; in addition to being quite simple and easy to apply.

Keywords: coincident profiles, g-group profile analysis, level profiles, parallel profiles, repeated measures MANOVA

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Authors: Lucas L. L. Fortes, Sandro T. M. Gonçalves

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In this work, it is analyzed the wideband performance with the mesh discretization impoverishment of the Conformal Finite Difference Time-Domain (C-FDTD) approaches developed by Raj Mittra, Supriyo Dey and Wenhua Yu for the Finite Difference Time-Domain (FDTD) method. These approaches are a simple and efficient way to optimize the scattering simulation of curved surfaces for Dielectric and Perfect Electric Conducting (PEC) structures in the FDTD method, since curved surfaces require dense meshes to reduce the error introduced due to the surface staircasing. Defined, on this work, as D-FDTD-Diel and D-FDTD-PEC, these approaches are well-known in the literature, but the improvement upon their application is not quantified broadly regarding wide frequency bands and poorly discretized meshes. Both approaches bring improvement of the accuracy of the simulation without requiring dense meshes, also making it possible to explore poorly discretized meshes which bring a reduction in simulation time and the computational expense while retaining a desired accuracy. However, their applications present limitations regarding the mesh impoverishment and the frequency range desired. Therefore, the goal of this work is to explore the approaches regarding both the wideband and mesh impoverishment performance to bring a wider insight over these aspects in FDTD applications. The D-FDTD-Diel approach consists in modifying the electric field update in the cells intersected by the dielectric surface, taking into account the amount of dielectric material within the mesh cells edges. By taking into account the intersections, the D-FDTD-Diel provides accuracy improvement at the cost of computational preprocessing, which is a fair trade-off, since the update modification is quite simple. Likewise, the D-FDTD-PEC approach consists in modifying the magnetic field update, taking into account the PEC curved surface intersections within the mesh cells and, considering a PEC structure in vacuum, the air portion that fills the intersected cells when updating the magnetic fields values. Also likewise to D-FDTD-Diel, the D-FDTD-PEC provides a better accuracy at the cost of computational preprocessing, although with a drawback of having to meet stability criterion requirements. The algorithms are formulated and applied to a PEC and a dielectric spherical scattering surface with meshes presenting different levels of discretization, with Polytetrafluoroethylene (PTFE) as the dielectric, being a very common material in coaxial cables and connectors for radiofrequency (RF) and wideband application. The accuracy of the algorithms is quantified, showing the approaches wideband performance drop along with the mesh impoverishment. The benefits in computational efficiency, simulation time and accuracy are also shown and discussed, according to the frequency range desired, showing that poorly discretized mesh FDTD simulations can be exploited more efficiently, retaining the desired accuracy. The results obtained provided a broader insight over the limitations in the application of the C-FDTD approaches in poorly discretized and wide frequency band simulations for Dielectric and PEC curved surfaces, which are not clearly defined or detailed in the literature and are, therefore, a novelty. These approaches are also expected to be applied in the modeling of curved RF components for wideband and high-speed communication devices in future works.

Keywords: accuracy, computational efficiency, finite difference time-domain, mesh impoverishment

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Authors: G. A. Khalid, M. D. Jones, R. Prabhu, A. Mason-Jones, W. Whittington, H. Bakhtiarydavijani, P. S. Theobald

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Head injury in childhood is a common cause of death or permanent disability from injury. However, despite its frequency and significance, there is little understanding of how a child’s head responds during injurious loading. Whilst Infant Post Mortem Human Subject (PMHS) experimentation is a logical approach to understand injury biomechanics, it is the authors’ opinion that a lack of subject availability is hindering potential progress. Computer modelling adds great value when considering adult populations; however, its potential remains largely untapped for infant surrogates. The complexities of child growth and development, which result in age dependent changes in anatomy, geometry and physical response characteristics, present new challenges for computational simulation. Further geometric challenges are presented by the intricate infant cranial bones, which are separated by sutures and fontanelles and demonstrate a visible fibre orientation. This study presents an FE model of a newborn infant’s head, developed from high-resolution computer tomography scans, informed by published tissue material properties. To mimic the fibre orientation of immature cranial bone, anisotropic properties were applied to the FE cranial bone model, with elastic moduli representing the bone response both parallel and perpendicular to the fibre orientation. Biofiedility of the computational model was confirmed by global validation against published PMHS data, by replicating experimental impact tests with a series of computational simulations, in terms of head kinematic responses. Numerical results confirm that the FE head model’s mechanical response is in favourable agreement with the PMHS drop test results.

Keywords: finite element analysis, impact simulation, infant head trauma, material properties, post mortem human subjects

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Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

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We present the molecular dynamic simulations results of the structural and dynamical properties of the zinc-blende GaBi over a wide range of temperature (300-1000) K. Our simulation where performed in the framework of the three-body Tersoff potential, which accurately reproduces the lattice constants and elastic constants of the GaBi. A good agreement was found between our calculated results and the available theoretical data of the lattice constant, the bulk modulus and the cohesive energy. Our study allows us to predict the thermodynamic properties such as the specific heat and the lattice thermal expansion. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: Gallium compounds, molecular dynamics simulations, interatomic potential thermodynamic properties, structural phase transition

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Authors: Dana Christensen

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Undergraduate students, particularly in the environmental sciences, have difficulty displaying quantitative skills in their laboratory courses. Students spend time sampling in the field, often using new methods, and are expected to make sense of the data they collect. Computational thinking may be used to navigate these new experiences. We developed a curriculum for the marine science department at a small liberal arts college in the Northeastern United States based on previous computational thinking frameworks. This curriculum incorporates marine science data sets with specific objectives and topics selected by the faculty at the College. The curriculum was distributed to all students enrolled in introductory marine science classes as a mandatory module. Two pre-tests and post-tests will be used to quantitatively assess student progress on both content-based and computational principles. Student artifacts are being collected with each lesson to be coded for content-specific and computational-specific items in qualitative assessment. There is an overall gap in marine science education research, especially curricula that focus on computational thinking and associated quantitative assessment. The curricula itself, the assessments, and our results may be modified and applied to other environmental science courses due to the nature of the inquiry-based laboratory components that use quantitative skills to understand nature.

Keywords: marine science, computational thinking, curriculum assessment, quantitative skills

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Authors: Georgios Alexandropoulos

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The purpose of this study is to examine the historical text of Alexiad by Anna Comnena using computational tools for the extraction of lexical bundles containing the name of her father, Alexius Comnenus. For this reason, in this research we apply corpus linguistics techniques for the automatic extraction of lexical bundles and through them we will draw conclusions about how these lexical bundles serve her support provided to her father.

Keywords: lexical bundles, computational literature, critical discourse analysis, Alexiad

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Authors: Aliyah Dosani, Kerri Alderson

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Two different simulations using standardized patients were developed to reinforce content and foster undergraduate nursing students’ practice and development of interpersonal skills in difficult clinical situations in the classroom. The live actor simulations focused on fostering interpersonal skills, traditionally considered by students to be simple and easy. However, seemingly straightforward interactions can be very stressful, particularly in women’s complex social/emotional situations. Supporting patients in these contexts is fraught with complexity and high emotion, requiring skillful support, assessment and intervention by a registered nurse. In this presentation, the personal and professional perspectives of the development, incorporation, and execution of the live actor simulations will be discussed, as well as the inclusion of student perceptions, and the learning gained by the involved faculty.

Keywords: adult learning, interpersonal skill development, simulation learning, teaching and learning

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Authors: Azadeh Jafari, Robert G. Owens

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In this study, a geometrical multiscale approach which means coupling together the 2-D Navier-Stokes equations, constitutive equations and 0-D lumped parameter models is investigated. A multiscale approach, suggest a natural way of coupling detailed local models (in the flow domain) with coarser models able to describe the dynamics over a large part or even the whole cardiovascular system at acceptable computational cost. In this study we introduce a new velocity correction scheme to decouple the velocity computation from the pressure one. To evaluate the capability of our new scheme, a comparison between the results obtained with Neumann outflow boundary conditions on the velocity and Dirichlet outflow boundary conditions on the pressure and those obtained using coupling with the lumped parameter model has been performed. Comprehensive studies have been done based on the sensitivity of numerical scheme to the initial conditions, elasticity and number of spectral modes. Improvement of the computational algorithm with stable convergence has been demonstrated for at least moderate Weissenberg number. We comment on mathematical properties of the reduced model, its limitations in yielding realistic and accurate numerical simulations, and its contribution to a better understanding of microvascular blood flow. We discuss the sophistication and reliability of multiscale models for computing correct boundary conditions at the outflow boundaries of a section of the cardiovascular system of interest. In this respect the geometrical multiscale approach can be regarded as a new method for solving a class of biofluids problems, whose application goes significantly beyond the one addressed in this work.

Keywords: geometrical multiscale models, haemorheology model, coupled 2-D navier-stokes 0-D lumped parameter modeling, computational fluid dynamics

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Authors: Yousef Almutairi, Yajue Wu

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Various large-scale trends have characterized the current century thus far, including increasing shifts towards urbanization and greater movement. It is predicted that there will be 9.3 billion people on Earth in 2050 and that over two-thirds of this population will be city dwellers. Moreover, in larger cities worldwide, mass transportation systems, including underground systems, have grown to account for the majority of travel in those settings. Underground networks are vulnerable to fires, however, endangering travellers’ safety, with various examples of fire outbreaks in this setting. This study aims to increase knowledge of the impacts of extreme climatic conditions on fires, including the role of the high ambient temperatures experienced in Middle Eastern countries and specifically in Saudi Arabia. This is an element that is not always included when assessments of fire safety are made (considering visibility, temperatures, and flows of smoke). This paper focuses on a tunnel within Riyadh’s underground system as a case study and includes simulations based on computational fluid dynamics using ANSYS Fluent, which investigates the impact of various ventilation systems while identifying smoke density, speed, pressure and temperatures within this tunnel.

Keywords: fire, subway tunnel, CFD, mechanical ventilation, smoke, temperature, harsh weather

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Authors: Razyeh Behbahani, Martin L. Plumer, Ivan Saika-Voivod

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Micromagnetic simulations based on the stochastic Landau-Lifshitz-Gilbert equation are used to calculate dynamic magnetic hysteresis loops relevant to magnetic hyperthermia applications. With the goal to effectively simulate room-temperature loops for large iron-oxide based systems at relatively slow sweep rates on the order of 1 Oe/ns or less, a coarse-graining scheme is proposed and tested. The scheme is derived from a previously developed renormalization-group approach. Loops associated with nanorods, used as building blocks for larger nanoparticles that were employed in preclinical trials (Dennis et al., 2009 Nanotechnology 20 395103), serve as the model test system. The scaling algorithm is shown to produce nearly identical loops over several decades in the model grain sizes. Sweep-rate scaling involving the damping constant alpha is also demonstrated.

Keywords: coarse-graining, hyperthermia, hysteresis loops, micromagnetic simulations

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Authors: Abhishek Agarwal, Manoj Sarda, Juhi Kaushik, Vatsal Sanjay, Arup Kumar Das

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Propagation of fire through a non-air conditioned railway compartment is studied by virtue of numerical simulations. Simultaneous computational fire dynamics equations, such as Navier-Stokes, lumped species continuity, overall mass and energy conservation, and heat transfer are solved using finite volume based (for radiation) and finite difference based (for all other equations) solver, Fire Dynamics Simulator (FDS). A single coupe with an eight berth occupancy is used to establish the numerical model, followed by the selection of a three coupe system as the fundamental unit of the locomotive compartment. Heat Release Rate Per Unit Area (HRRPUA) of the initial fire is varied to consider a wide range of compartmental fires. Parameters, such as air inlet velocity relative to the locomotive at the windows, the level of interaction with the ambiance and closure of middle berth are studied through a wide range of numerical simulations. Almost all the loss of lives and properties due to fire breakout can be attributed to the direct or indirect exposure to flames or to the inhalation of toxic gases and resultant suffocation due to smoke and soot. Therefore, the temporal stature of fire and smoke are reported for each of the considered cases which can be used in the present or extended form to develop guidelines to be followed in case of a fire breakout.

Keywords: fire dynamics, flame propagation, locomotive fire, soot flow pattern, non-air-conditioned coaches

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Authors: Khizir Mohd Ismail, Yu Jun Lim, Tshun Howe Yong

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The study of flow behavior in an enclosed volume using Computational Fluid Dynamics (CFD) has been around for decades. However, due to the knowledge limitation of adaptive grid methods, the flow in an enclosed volume near the moving wall using CFD is less explored. A CFD simulation of flow in an enclosed volume near a moving wall was demonstrated and studied by introducing a moving mesh method and was modeled with Unsteady Reynolds-Averaged Navier-Stokes (URANS) approach. A static enclosed volume with controlled opening size in the bottom was positioned against a moving, translational wall with sliding mesh features. Controlled variables such as smoothed, crevices and corrugated wall characteristics, the distance between the enclosed volume to the wall and the moving wall speed against the enclosed chamber were varied to understand how the flow behaves and reacts in between these two geometries. These model simulations were validated against experimental results and provided result confidence when the simulation had shown good agreement with the experimental data. This study had provided better insight into the flow behaving in an enclosed volume when various wall types in motion were introduced within the various distance between each other and create a potential opportunity of application which involves adaptive grid methods in CFD.

Keywords: moving wall, adaptive grid methods, CFD, moving mesh method

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Authors: Amir Reza Heydari, Yaser Jenab

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Coronary artery disease, a common cardiovascular disease, is attributed to the accumulation of cholesterol-based plaques in the coronary arteries, leading to atherosclerosis. This disease is associated with risk factors such as smoking, hypertension, diabetes, and elevated cholesterol levels, contributing to severe clinical consequences, including acute coronary syndromes and myocardial infarction. Treatment approaches such as from lifestyle interventions to surgical procedures like percutaneous coronary intervention and coronary artery bypass surgery. These interventions often employ stents, including bare-metal stents (BMS), drug-eluting stents (DES), and bioresorbable vascular scaffolds (BVS), each with its advantages and limitations. Computational tools have emerged as critical in optimizing stent designs and assessing their performance. The aim of this study is to provide an overview of the computational methods of studies based on the finite element (FE) method in the field of coronary stenting and discuss the potential for development and clinical application of stent devices. Additionally, the importance of assessing the ability of computational models is emphasized to represent real-world phenomena, supported by recent guidelines from the American Society of Mechanical Engineers (ASME). Validation processes proposed include comparing model performance with in vivo, ex-vivo, or in vitro data, alongside uncertainty quantification and sensitivity analysis. These methods can enhance the credibility and reliability of in silico simulations, ultimately aiding in the assessment of coronary stent designs in various clinical contexts.

Keywords: atherosclerosis, materials, restenosis, review, validation

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Authors: Mahdi Hamzehei, Seyyed Amin Hakim, Nahid Taherian

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Fins play an important role in increasing the efficiency of compact shell and tube heat exchangers by increasing heat transfer. The objective of this paper is to determine the optimum fin wave angle, as one of the geometric parameters affecting the efficiency of the heat exchangers. To this end, finite volume method is used to model and simulate the flow in heat exchanger. In this study, computational fluid dynamics simulations of wave channel are done. The results show that the wave angle affects the temperature output of the heat exchanger.

Keywords: fin wave angle, tube, intercooler, optimum, performance

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Authors: Rudan Xue, Annika Moscati, Rehel Zeleke Kebede, Peter Johansson

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Successful buildings’ simulation and analysis inevitably require information exchange between multiple building information modeling (BIM) software. The BIM infor-mation exchange based on IFC is widely used. However, Industry Foundation Classifi-cation (IFC) files are not always reliable and information can get lost when using dif-ferent software for modeling and simulations. In this research, interviews with lighting simulation experts and a case study provided by a company producing lighting devices have been the research methods used to identify the necessary steps and data for suc-cessful information exchange between lighting simulation tools and authoring design tools. Model creation, information exchange, and model simulation have been identi-fied as key aspects for the success of information exchange. The paper concludes with recommendations for improved information exchange and more reliable simulations that take all the needed parameters into consideration.

Keywords: BIM, data exchange, interoperability issues, lighting simulations

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Authors: Christina Hagen, Pragathi Kamale Gurmurthy, Thorsten M. Buzug

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CFD simulations are performed in the upper airway of a patient suffering from obstructive sleep apnea (OSA) that is a sleep related breathing disorder characterized by repetitive partial or complete closures of the upper airways. The simulations are aimed at getting a better understanding of the pathophysiological flow patterns in an OSA patient. The simulation is compared to medical data of a sleep endoscopic examination under sedation. A digital model consisting of surface triangles of the upper airway is extracted from the MR images by a region growing segmentation process and is followed by a careful manual refinement. The computational domain includes the nasal cavity with the nostrils as the inlet areas and the pharyngeal volume with an outlet underneath the larynx. At the nostrils a flat inflow velocity profile is prescribed by choosing the velocity such that a volume flow rate of 150 ml/s is reached. Behind the larynx at the outlet a pressure of -10 Pa is prescribed. The stationary incompressible Navier-Stokes equations are numerically solved using finite elements. A grid convergence study has been performed. The results show an amplification of the maximal velocity of about 2.5 times the inlet velocity at a constriction of the pharyngeal volume in the area of the tongue. It is the same region that also shows the highest pressure drop from about 5 Pa. This is in agreement with the sleep endoscopic examinations of the same patient under sedation showing complete contractions in the area of the tongue. CFD simulations can become a useful tool in the diagnosis and therapy of obstructive sleep apnea by giving insight into the patient’s individual fluid dynamical situation in the upper airways giving a better understanding of the disease where experimental measurements are not feasible. Within this study, it could been shown on one hand that constriction areas within the upper airway lead to a significant pressure drop and on the other hand a good agreement of the area of pressure drop and the area of contraction could be shown.

Keywords: biomedical engineering, obstructive sleep apnea, pharynx, upper airways

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Authors: Ali Kadir, O. Anwar Beg

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Thermal barrier coatings are among the most popular methods for providing corrosion protection in high temperature applications including aircraft engine systems, external spacecraft structures, rocket chambers etc. Many different materials are available for such coatings, of which ceramics generally perform the best. Motivated by these applications, the current investigation presents detailed finite element simulations of coating stress analysis for a 3- dimensional, 3-layered model of a test sample representing a typical gas turbine component scenario. Structural steel is selected for the main inner layer, Titanium (Ti) alloy for the middle layer and Silicon Carbide (SiC) for the outermost layer. The model dimensions are 20 mm (width), 10 mm (height) and three 1mm deep layers. ANSYS software is employed to conduct three types of analysis- static structural, thermal stress analysis and also computational fluid dynamic erosion/corrosion analysis (via ANSYS FLUENT). The specified geometry which corresponds to corrosion test samples exactly is discretized using a body-sizing meshing approach, comprising mainly of tetrahedron cells. Refinements were concentrated at the connection points between the layers to shift the focus towards the static effects dissipated between them. A detailed grid independence study is conducted to confirm the accuracy of the selected mesh densities. To recreate gas turbine scenarios; in the stress analysis simulations, static loading and thermal environment conditions of up to 1000 N and 1000 degrees Kelvin are imposed. The default solver was used to set the controls for the simulation with the fixed support being set as one side of the model while subjecting the opposite side to a tabular force of 500 and 1000 Newtons. Equivalent elastic strain, total deformation, equivalent stress and strain energy were computed for all cases. Each analysis was duplicated twice to remove one of the layers each time, to allow testing of the static and thermal effects with each of the coatings. ANSYS FLUENT simulation was conducted to study the effect of corrosion on the model under similar thermal conditions. The momentum and energy equations were solved and the viscous heating option was applied to represent improved thermal physics of heat transfer between the layers of the structures. A Discrete Phase Model (DPM) in ANSYS FLUENT was employed which allows for the injection of continuous uniform air particles onto the model, thereby enabling an option for calculating the corrosion factor caused by hot air injection (particles prescribed 5 m/s velocity and 1273.15 K). Extensive visualization of results is provided. The simulations reveal interesting features associated with coating response to realistic gas turbine loading conditions including significantly different stress concentrations with different coatings.

Keywords: thermal coating, corrosion, ANSYS FEA, CFD

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Authors: Yu Zhang, Kohei Inoue, Kiichi Urahama

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We propose a simplified bilateral filter with binarized coefficients for accelerating it. Its computational cost is further decreased by sampling pixels. This computationally low cost filter is useful for smoothing or denoising images by using mobile devices with limited computational power.

Keywords: bilateral filter, binarized-weight bilateral filter, image smoothing, image denoising, pixel sampling

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Authors: Jonathon Bailey, Neil Bressloff, Nick Curzen

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Transcatheter Aortic Valve Implantation (TAVI) devices are stent-like frames with prosthetic leaflets on the inside, which are percutaneously implanted. The device in a crimped state is fed through the arteries to the aortic root, where the device frame is opened through either self-expansion or balloon expansion, which reveals the prosthetic valve within. The frequency at which TAVI is being used to treat aortic stenosis is rapidly increasing. In time, TAVI is likely to become the favoured treatment over Surgical Valve Replacement (SVR). Mortality after TAVI has been associated with severe Paravalvular Aortic Regurgitation (PAR). PAR occurs when the frame of the TAVI device does not make an effective seal against the internal surface of the aortic root, allowing blood to flow backwards about the valve. PAR is common in patients and has been reported to some degree in as much as 76% of cases. Severe PAR (grade 3 or 4) has been reported in approximately 17% of TAVI patients resulting in post-procedural mortality increases from 6.7% to 16.5%. TAVI devices, like SVR devices, are circular in cross-section as the aortic root is often considered to be approximately circular in shape. In reality, however, the aortic root is often non-circular. The ascending aorta, aortic sino tubular junction, aortic annulus and left ventricular outflow tract have an average ellipticity ratio of 1.07, 1.09, 1.29, and 1.49 respectively. An elliptical aortic root does not severely affect SVR, as the leaflets are completely removed during the surgical procedure. However, an elliptical aortic root can inhibit the ability of the circular Balloon-Expandable (BE) TAVI devices to conform to the interior of the aortic root wall, which increases the risk of PAR. Self-Expanding (SE) TAVI devices are considered better at conforming to elliptical aortic roots, however the valve leaflets were not designed for elliptical function, furthermore the incidence of PAR is greater in SE devices than BE devices (19.8% vs. 12.2% respectively). If a patient’s aortic root is too severely elliptical, they will not be suitable for TAVI, narrowing the treatment options to SVR. It therefore follows that in order to increase the population who can undergo TAVI, and reduce the risk associated with TAVI, non-circular devices should be developed. Computational simulations were employed to further advance our understanding of non-circular TAVI devices. Radial stiffness of the TAVI devices in multiple directions, frame bending stiffness and resistance to balloon induced expansion are all computationally simulated. Finally, a simulation has been developed that demonstrates the expansion of TAVI devices into a non-circular patient specific aortic root model in order to assess the alterations in deployment dynamics, PAR and the stresses induced in the aortic root.

Keywords: tavi, tavr, fea, par, fem

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Authors: Giulia Magi Meconi, Nicholas Ballard, José M. Asua, Ronen Zangi

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Experimental and computational studies are combined to elucidate the adsorption proprieties of ionic and nonionic surfactants on hydrophobic polymer surface such us poly(styrene). To present these two types of surfactants, sodium dodecyl sulfate and poly(ethylene glycol)-block-poly(ethylene), commonly utilized in emulsion polymerization, are chosen. By applying quartz crystal microbalance with dissipation monitoring it is found that, at low surfactant concentrations, it is easier to desorb (as measured by rate) ionic surfactants than nonionic surfactants. From molecular dynamics simulations, the effective, attractive force of these nonionic surfactants to the surface increases with the decrease of their concentration, whereas, the ionic surfactant exhibits mildly the opposite trend. The contrasting behavior of ionic and nonionic surfactants critically relies on two observations obtained from the simulations. The first is that there is a large degree of interweavement between head and tails groups in the adsorbed layer formed by the nonionic surfactant (PEO/PE systems). The second is that water molecules penetrate this layer. In the disordered layer, these nonionic surfactants generate at the surface, only oxygens of the head groups present at the interface with the water phase or oxygens next to the penetrating waters can form hydrogen bonds. Oxygens inside this layer lose this favorable energy, with a magnitude that increases with the surfactants density at the interface. This reduced stability of the surfactants diminishes their driving force for adsorption. All that is shown to be in accordance with experimental results on the dynamics of surfactants desorption. Ionic surfactants assemble into an ordered structure and the attraction to the surface was even slightly augmented at higher surfactant concentration, in agreement with the experimentally determined adsorption isotherm. The reason these two types of surfactants behave differently is because the ionic surfactant has a small head group that is strongly hydrophilic, whereas the head groups of the nonionic surfactants are large and only weakly attracted to water.

Keywords: emulsion polymerization process, molecular dynamics simulations, polymer surface, surfactants adsorption

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Authors: Nurul Bin Ibrahim

Abstract:

Advancements in neural networks have offered valuable insights into Fluid Dynamics, notably in addressing turbulence-related challenges. In this research, we introduce multiple applications of models of neural networks, namely Feed-Forward and Recurrent Neural Networks, to explore the relationship between jet formations and stratified turbulence within stochastically excited Boussinesq systems. Using machine learning tools like TensorFlow and PyTorch, the study has created models that effectively mimic and show the underlying features of the complex patterns of jet formation and stratified turbulence. These models do more than just help us understand these patterns; they also offer a faster way to solve problems in stochastic systems, improving upon traditional numerical techniques to solve stochastic differential equations such as the Euler-Maruyama method. In addition, the research includes a thorough comparison with the Statistical State Dynamics (SSD) approach, which is a well-established method for studying chaotic systems. This comparison helps evaluate how well neural networks can help us understand the complex relationship between jet formations and stratified turbulence. The results of this study underscore the potential of neural networks in computational physics and fluid dynamics, opening up new possibilities for more efficient and accurate simulations in these fields.

Keywords: neural networks, machine learning, computational fluid dynamics, stochastic systems, simulation, stratified turbulence

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Authors: Jiaqi Dong, Qing-Hua Qin, Yi Xiao

Abstract:

Some of the most fundamental challenges of elastic metamaterials (EMMs) optimization can be attributed to the high consumption of computational power resulted from finite element analysis (FEA) simulations that render the optimization process inefficient. Furthermore, due to the inherent mesh dependence of FEA, minuscule geometry features, which often emerge during the later stages of optimization, induce very fine elements, resulting in enormously high time consumption, particularly when repetitive solutions are needed for computing the objective function. In this study, a surrogate modelling algorithm is developed to reduce computational time in structural optimization of EMMs. The surrogate model is constructed based on a multilayer feedforward artificial neural network (ANN) architecture, trained with prepopulated eigenfrequency data prepopulated from FEA simulation and optimized through regime selection with genetic algorithm (GA) to improve its accuracy in predicting the location and width of the primary elastic band gap. With the optimized ANN surrogate at the core, a Nelder-Mead (NM) algorithm is established and its performance inspected in comparison to the FEA solution. The ANNNM model shows remarkable accuracy in predicting the band gap width and a reduction of time consumption by 47%.

Keywords: artificial neural network, machine learning, mechanical metamaterials, Nelder-Mead optimization

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Authors: ShuJiang Jiang

Abstract:

The interaction of turbulence with airfoil is an important noise source in many engineering fields, including helicopters, turbofan, and contra-rotating open rotor engines, where turbulence generated in the wake of upstream blades interacts with the leading edge of downstream blades and produces aerodynamic noise. One approach to study turbulence-airfoil interaction noise is to model the oncoming turbulence as harmonic gusts. A compact noise source produces a dipole-like sound directivity pattern. However, when the acoustic wavelength is much smaller than the airfoil chord length, the airfoil needs to be treated as a non-compact source, and the gust-airfoil interaction becomes more complicated and results in multiple lobes generated in the radiated sound directivity. Capturing the short acoustic wavelength is a challenge for numerical simulations. In this work, simulations are performed for gust-airfoil interaction at different Mach numbers, using a high-fidelity direct Computational AeroAcoustic (CAA) approach based on a spectral/hp element method, verified by a CAA benchmark case. It is found that the squared sound pressure varies approximately as the 5th power of Mach number, which changes slightly with the observer location. This scaling law can give a better sound prediction than the flat-plate theory for thicker airfoils. Besides, another prediction method, based on the flat-plate theory and CAA simulation, has been proposed to give better predictions than the scaling law for thicker airfoils.

Keywords: aeroacoustics, gust-airfoil interaction, CFD, CAA

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Authors: J. Skibinski, P. Caban, T. Wejrzanowski, K. J. Kurzydlowski

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In the present study, numerical simulations of heat and mass transfer during gallium nitride growth process in Metal Organic Vapor Phase Epitaxy reactor AIX-200/4RF-S is addressed. Existing knowledge about phenomena occurring in the MOVPE process allows to produce high quality nitride based semiconductors. However, process parameters of MOVPE reactors can vary in certain ranges. Main goal of this study is optimization of the process and improvement of the quality of obtained crystal. In order to investigate this subject a series of computer simulations have been performed. Numerical simulations of heat and mass transfer in GaN epitaxial growth process have been performed to determine growth rate for various mass flow rates and pressures of reagents. According to the fact that it’s impossible to determine experimentally the exact distribution of heat and mass transfer inside the reactor during the process, modeling is the only solution to understand the process precisely. Main heat transfer mechanisms during MOVPE process are convection and radiation. Correlation of modeling results with the experiment allows to determine optimal process parameters for obtaining crystals of highest quality.

Keywords: Finite Volume Method, semiconductors, epitaxial growth, metalorganic vapor phase epitaxy, gallium nitride

Procedia PDF Downloads 400