Search results for: computational simulations

Authors: Bao Liu, Maarten Vanierschot, Frank Buysschaert

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The present work examines the wake dynamics of a rim-driven thruster (RDT) with Computational Fluid Dynamics (CFD). Unsteady Reynolds-averaged Navier-Stokes (URANS) equations were solved in the commercial solver ANSYS Fluent in combination with the SST k-ω turbulence model. The application of the moving reference frame (MRF) and sliding mesh (SM) approach to handling the rotational movement of the propeller were compared in the transient simulations. Validation and verification of the numerical model was performed to ensure numerical accuracy. Two representative scenarios were considered, i.e., the bollard condition (J=0) and a very light loading condition(J=0.7), respectively. From the results, it’s confirmed that compared to the SM method, the MRF method is not suitable for resolving the unsteady flow features as it only gives the general mean flow but smooths out lots of characteristic details in the flow field. By evaluating the simulation results with the SM technique, the instantaneous wake flow field under both conditions is presented and analyzed, most notably the helical vortex structure. It’s observed from the results that the tip vortices, blade shed vortices, and hub vortices are present in the wake flow field and convect downstream in a highly non-linear way. The shear layer vortices shedding from the duct displayed a strong interaction with the distorted tip vortices in an irregularmanner.

Keywords: computational fluid dynamics, rim-driven thruster, sliding mesh, wake dynamics

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Authors: H. M. D. Prabhashana Herath, M. D. Anuradha Wickramasinghe, A. M. C. Kalpani Polgolla, R. A. C. Prasad Ranasinghe, M. Anusha Wijewardane

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The demand for thermal comfort in buildings in hot and humid climates increases progressively. In general, buildings in hot and humid climates spend more than 60% of the total energy cost for the functionality of the air conditioning (AC) system. Hence, it is required to install energy efficient AC systems or integrate energy recovery systems for both new and/or existing AC systems whenever possible, to reduce the energy consumption by the AC system. Integrate a Rotary Thermal Wheel as the energy recovery device of an existing AC system has shown very promising with attractive payback periods of less than 5 years. A rotary thermal wheel can be located in the Air Handling Unit (AHU) of a central AC system to recover the energy available in the return air stream. During this study, a sensitivity analysis was performed using a CFD (Computational Fluid Dynamics) software to determine the optimum design parameters (i.e., rotary speed and parameters of the matrix profile) of a rotary thermal wheel for hot and humid climates. The simulations were performed for a sinusoidal matrix geometry. Variation of sinusoidal matrix parameters, i.e., span length and height, were also analyzed to understand the heat exchanging performance and the induced pressure drop due to the air flow. The results show that the heat exchanging performance increases when increasing the wheel rpm. However, the performance increment rate decreases when increasing the rpm. As a result, it is more advisable to operate the wheel at 10-20 rpm. For the geometry, it was found that the sinusoidal geometries with lesser spans and higher heights have higher heat exchanging capabilities. Considering the sinusoidal profiles analyzed during the study, the geometry with 4mm height and 3mm width shows better performance than the other combinations.

Keywords: air conditioning, computational fluid dynamics, CFD, energy recovery, heat exchangers

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Authors: Ehsan Gholamalizadeh, Jae Dong Chung

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Solar chimney power plant is a feasible solar thermal system which produces electricity from the Sun. The objective of this study is to investigate buoyancy-driven flow and heat transfer through a built pilot solar chimney system called 'Kerman Project'. The system has a chimney with the height and diameter of 60 m and 3 m, respectively, and the average radius of its solar collector is about 20 m, and also its average collector height is about 2 m. A three-dimensional simulation was conducted to analyze the system, using computational fluid dynamics (CFD). In this model, radiative transfer equation was solved using the discrete ordinates (DO) radiation model taking into account a non-gray radiation behavior. In order to modelling solar irradiation from the sun’s rays, the solar ray tracing algorithm was coupled to the computation via a source term in the energy equation. The model was validated with comparing to the experimental data of the Manzanares prototype and also the performance of the built pilot system. Then, based on the numerical simulations, velocity and temperature distributions through the system, the temperature profile of the ground surface and the system performance were presented. The analysis accurately shows the flow and heat transfer characteristics through the pilot system and predicts its performance.

Keywords: buoyancy-driven flow, computational fluid dynamics, heat transfer, renewable energy, solar chimney power plant

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Authors: Mohamed Moussaoui, Mouna Baassi, Soukayna Baammi, Hatim Soufi, Mohammed Salah, Rachid Daoud, Achraf EL Allali, Mohammed Elalaoui Belghiti, Said Belaaouad

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The present study aims to investigate the quantitative structure-activity relationship (QSAR) of a series of Thiazole derivatives reported as anticancer agents (hepatocellular carcinoma), using principally the electronic descriptors calculated by the density functional theory (DFT) method and by applying the multiple linear regression method. The developed model showed good statistical parameters (R²= 0.725, R²ₐ𝒹ⱼ= 0.653, MSE = 0.060, R²ₜₑₛₜ= 0.827, Q²𝒸ᵥ = 0.536). The energy of the highest occupied molecular orbital (EHOMO) orbital, electronic energy (TE), shape coefficient (I), number of rotatable bonds (NROT), and index of refraction (n) were revealed to be the main descriptors influencing the anti-cancer activity. Additional Thiazole derivatives were then designed and their activities and pharmacokinetic properties were predicted using the validated QSAR model. These designed molecules underwent evaluation through molecular docking (MD) and molecular dynamic (MD) simulations, with binding affinity calculated using the MMPBSA script according to a 100 ns simulation trajectory. This process aimed to study both their affinity and stability towards Cyclin-Dependent Kinase 2 (CDK2), a target protein for cancer disease treatment. The research concluded by identifying four CDK2 inhibitors - A1, A3, A5, and A6 - displaying satisfactory pharmacokinetic properties. MDs results indicated that the designed compound A5 remained stable in the active center of the CDK2 protein, suggesting its potential as an effective inhibitor for the treatment of hepatocellular carcinoma. The findings of this study could contribute significantly to the development of effective CDK2 inhibitors.

Keywords: QSAR, ADMET, Thiazole, anticancer, molecular docking, molecular dynamic simulations, MMPBSA calculation

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Authors: Mehdi Habibnia Rami, Shidvash Vakilipour, Mohammad H. Sabour, Rouzbeh Riazi, Hossein Hassannia

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This paper deals with the steady and unsteady flow behavior on the separation bubble occurring on the rear portion of the suction side of T106A blade. The first phase was to implement the steady condition capturing the separation bubble. To accurately predict the separated region, the effects of three different turbulence models and computational grids were separately investigated. The results of Large Eddy Simulation (LES) model on the finest grid structure are acceptably in a good agreement with its relevant experimental results. The second phase is mainly to address the effects of wake entrance on bubble disappearance in unsteady situation. In the current simulations, from what was suggested in an experiment, simulating the flow unsteadiness, with concentrations on small scale disturbances instead of simulating a complete oncoming wake, is the key issue. Subsequently, the results from the current strategy to apply the effects of the wake and two other experimental work were compared to be in a good agreement. Between the two experiments, one of them deals with wake passing unsteady flow, and the other one implements experimentally the same approach as the current Computational Fluid Dynamics (CFD) simulation.

Keywords: low-pressure turbine cascade, large-Eddy simulation (LES), RANS turbulence models, unsteady flow measurements, flow separation

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Authors: Óscar Alfonso Gómez Sepúlveda, Julián Ernesto Jaramillo, Diego Camilo Durán

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The global climate crisis has affected different aspects of human life, and in an effort to reverse the effects generated, we seek to optimize and improve the equipment and plants that produce high emissions of CO₂, being possible to achieve this through numerical simulations. These equipments include biomass combustion chambers. The objective of this research is to visualize the thermal behavior of a gas chamber that is used in the process of obtaining vegetable extracts. The simulation is carried out with OpenFOAM taking into account the conservation of energy, turbulence, and radiation; for the purposes of the simulation, combustion is omitted and replaced by heat generation. Within the results, the streamlines generated by the primary and secondary flows are analyzed in order to visualize whether they generate the expected effect, and the energy is used to the maximum. The inclusion of radiation seeks to compare its influence and also simplify the computational times to perform mesh analysis. An analysis is carried out with simplified geometries and with experimental data to corroborate the selection of the models to be used, and it is obtained that for turbulence, the appropriate one is the standard k - w. As a means of verification, a general energy balance is made and compared with the results of the numerical analysis, where the error is 1.67%, which is considered acceptable. From the approach to improvement options, it was found that with the implementation of fins, heat can be increased by up to 7.3%.

Keywords: CFD analysis, biomass, heat transfer, radiation, OpenFOAM

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Authors: Baldev Ram Khandoliyan, Ram Kishor

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India has a classical tradition of Sanskrit Lexicons. Research work has been done on the study of Indian lexicography. India has seen amazing strides in Information and Communication Technology (ICT) applications for Indian languages in general and for Sanskrit in particular. Since Machine Translation from Sanskrit to other Indian languages is often the desired goal, traditional Sanskrit lexicography has attracted a lot of attention from the ICT and Computational Linguistics community. From Nighaŋţu and Nirukta to Amarakośa and Medinīkośa, Sanskrit owns a rich history of lexicography. As these kośas do not follow the same typology or standard in the selection and arrangement of the words and the information related to them, several types of Kośa-styles have emerged in this tradition. The model of a grammar given by Aṣṭādhyāyī is well appreciated by Indian and western linguists and grammarians. But the different models provided by lexicographic tradition also have importance. The general usefulness of Sanskrit traditional Kośas is well discussed by some scholars. That is most of the matter made available in the text. Some also have discussed the good arrangement of lexica. This paper aims to discuss some more use of the different models of Sanskrit lexicography especially focusing on its computational modeling and its use in different computational operations.

Keywords: computational lexicography, Sanskrit Lexicons, nighanṭu, kośa, Amarkosa

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Authors: Sharon-Yasotha Veerayah-Mcgregor, Valipuram Manoranjan

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A backward or inverse problem is known to be an ill-posed problem due to its instability that easily emerges with any slight change within the conditions of the problem. Therefore, only a limited number of numerical approaches are available to solve a backward problem. This paper considers the Nagumo equation, an equation that describes impulse propagation in nerve axons, which also models population growth with the Allee effect. A creative operator splitting numerical scheme is constructed to solve the inverse Nagumo equation. Computational simulations are used to verify that this scheme is stable, accurate, and efficient.

Keywords: inverse/backward equation, operator-splitting, Nagumo equation, ill-posed, finite-difference

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Authors: Muhammad Anwar, Ameen Ullah, Intakhab Alam Qadri

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This study presents a technique utilizing the Iterative Rational Krylov Algorithm (IRKA) to reduce the order of large-scale descriptor systems. Descriptor systems, which incorporate differential and algebraic components, pose unique challenges in Model Order Reduction (MOR). The proposed method partitions the descriptor system into polynomial and strictly proper parts to minimize approximation errors, applying IRKA exclusively to the strictly adequate component. This approach circumvents the unbounded errors that arise when IRKA is directly applied to the entire system. A comparative analysis demonstrates the high accuracy of the reduced model and a significant reduction in computational burden. The reduced model enables more efficient simulations and streamlined controller designs. The study highlights IRKA-based MOR’s effectiveness in optimizing complex systems’ performance across various engineering applications. The proposed methodology offers a promising solution for reducing the complexity of large-scale descriptor systems while maintaining their essential characteristics and facilitating their analysis, simulation, and control design.

Keywords: model order reduction, descriptor systems, iterative rational Krylov algorithm, interpolatory model reduction, computational efficiency, projection methods, H₂-optimal model reduction

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Authors: Jatinder Kumar, Ajay Bansal

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Simulation of a photocatalytic reactor helps in understanding the complex behavior of the photocatalytic degradation. Simulation also aids the designing and optimization of the photocatalytic reactor. Lack of simulation strategies is a huge hindrance in the commercialization of the photocatalytic technology. With the increased performance of computational resources, and development of simulation software, computational fluid dynamics (CFD) is becoming an affordable engineering tool to simulate and optimize reactor designs. In the present paper, a CFD (Computational fluid dynamics) model for simulating the performance of an immobilized-titanium dioxide based annular photocatalytic reactor was developed. The computational model integrates hydrodynamics, species mass transport, and chemical reaction kinetics using a commercial CFD code Fluent 6.3.26. The CFD model was based on the intrinsic kinetic parameters determined experimentally in a perfectly mixed batch reactor. Rhodamine B, a complex organic compound, was selected as a test pollutant for photocatalytic degradation. It was observed that CFD could become a valuable tool to understand and improve the photocatalytic systems.

Keywords: simulation, computational fluid dynamics (CFD), annular photocatalytic reactor, titanium dioxide

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Authors: Javier Varillas, Jorge Alcalá

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We investigate dislocation avalanche phenomena in face-centered cubic (FCC) and body-centered cubic (BCC) crystals using massive, large-scale molecular dynamics (MD) simulations. The analysis is focused on the intermittent development of dense dislocation arrangements subjected to uniaxial tensile straining under displacement control. We employ a novel computational scheme that allows us to inject an entangled dislocation structure in periodic MD domains. We assess the emission of plastic bursts (or dislocation avalanches) in terms of the sharp stress drops detected in the stress-strain curve. The plastic activity corresponds to the sporadic operation of specific dislocation glide processes exhibiting quiescent periods between successive avalanche events. We find that the plastic intermittences in our simulations do not overlap in time under sufficiently low strain rates as dissipation operates faster than driving, where the dense dislocation networks evolve through the emission of dislocation avalanche events whose carried slip adheres to self-organized power-law distributions. These findings enable the extension of the slip distributions obtained from strict displacement-controlled micropillar compression experiments towards smaller values of slip size. Our results furnish further understanding upon the development of entangled dislocation networks in metal plasticity, including specific mechanisms of dislocation propagation and annihilation, along with the evolution of specific dislocation populations through dislocation density analyses.

Keywords: dislocations, intermittent plasticity, molecular dynamics, slip distributions

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Authors: H. Hentati, R. Abdelmoula, Li Jia, A. Maalej

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In this work, we present numerical simulations of the quasi-static crack propagation based on the variation approach. We perform numerical simulations of a piece of brittle material without initial crack. An alternate minimization algorithm is used. Based on these numerical results, we determine the influence of numerical parameters on the location of crack. We show the importance of trying to optimize the time of numerical computation and we present the first attempt to develop a simple numerical method to optimize this time.

Keywords: fracture mechanics, optimization, variation approach, mechanic

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Authors: Joseph Amponsah

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This research proposes an equation to predict and determine the momentum source equation term after factoring in the radial friction between the fluid and the blades and the impeller's propulsive power. This research aims to look at how CFD software can be used to predict the effect of flows in nuclear reactor stirred tanks through a momentum source equation and the concentration distribution of tracers that have been introduced in reactor tanks. The estimated findings, including the dimensionless concentration curves, power, and pumping numbers, dimensionless velocity profiles, and mixing times 4, were contrasted with results from tests in stirred containers. The investigation was carried out in Part I for vessels that were agitated by one impeller on a central shaft. The two types of impellers employed were an ordinary Rushton turbine and a 6-bladed 45° pitched blade turbine. The simulations made use of numerous reference frame techniques and the common k-e turbulence model. The impact of the grid type was also examined; unstructured, structured, and unique user-defined grids were looked at. The CFD model was used to simulate the flow field within the Rushton turbine nuclear reactor stirred tank. This method was validated using experimental data that were available close to the impeller tip and in the bulk area. Additionally, analyses of the computational efficiency and time using MRF and SM were done.

Keywords: Ansys fluent, momentum equation, CFD, prediction

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Authors: Yu-Chen Hsu, Kuang C. Lin

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The artificial lung called extracorporeal membrane oxygenation (ECMO) is an important medical machine that supports persons whose heart and lungs dysfunction. Previously, investigation of steady deoxygenated blood flows passing through hollow fibers for oxygen transport was carried out experimentally and computationally. The present study computationally analyzes the effect of biological pulsatile flow on the oxygen transport in blood. A 2-D model with a pulsatile flow condition is employed. The power law model is used to describe the non-Newtonian flow and the Hill equation is utilized to simulate the oxygen saturation of hemoglobin. The dimensionless parameters for the physical model include Reynolds numbers (Re), Womersley parameters (α), pulsation amplitudes (A), Sherwood number (Sh) and Schmidt number (Sc). The present model with steady-state flow conditions is well validated against previous experiment and simulations. It is observed that pulsating flow amplitudes significantly influence the velocity profile, pressure of oxygen (PO2), saturation of oxygen (SO2) and the oxygen mass transfer rates (m ̇_O2). In comparison between steady-state and pulsating flows, our findings suggest that the consideration of pulsating flow in the computational model is needed when Re is raised from 2 to 10 in a typical range for flow in artificial lung.

Keywords: artificial lung, oxygen transport, non-Newtonian flows, pulsating flows

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Authors: Tivani Phosa Mashamba-Thompson, Mahmoud E. S. Soliman

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To date, the cause of neurodegeneration is not well understood and diseases that stem from neurodegeneration currently have no known cures. Cathepsin B (CB) enzyme is known to be involved in the production of peptide neurotransmitters and toxic peptides in neurodegenerative diseases (NDs). CA-074Me is a membrane-permeable irreversible selective cathepsin B (CB) inhibitor as confirmed by in vivo studies. Due to the lack of the crystal structure, the binding mode of CA-074Me with the human CB at molecular level has not been previously reported. The main aim of this study is to gain an insight into the binding mode of CB CA-074Me to human CB using various computational tools. Herein, molecular dynamics simulations, binding free energy calculations and per-residue energy decomposition analysis were employed to accomplish the aim of the study. Another objective was to identify novel CB inhibitors based on the structure of CA-074Me using fragment based drug design using scaffold hoping drug design approach. Results showed that two of the designed ligands (hit 1 and hit 2) were found to have better binding affinities than the prototype inhibitor, CA-074Me, by ~2-3 kcal/mol. Per-residue energy decomposition showed that amino acid residues Cys29, Gly196, His197 and Val174 contributed the most towards the binding. The Van der Waals binding forces were found to be the major component of the binding interactions. The findings of this study should assist medicinal chemist towards the design of potential irreversible CB inhibitors.

Keywords: cathepsin B, scaffold hopping, docking, molecular dynamics, binding-free energy, neurodegerative diseases

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Authors: Salvatore Luongo, Carlo Luongo

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This paper discusses the implementation solutions to reduce the computational load for the Traffic Situational Awareness with Alerts (TSAA) application, based on Automatic Dependent Surveillance-Broadcast (ADS-B) technology. In 2008, there were 23 total mid-air collisions involving general aviation fixed-wing aircraft, 6 of which were fatal leading to 21 fatalities. These collisions occurred during visual meteorological conditions, indicating the limitations of the see-and-avoid concept for mid-air collision avoidance as defined in the Federal Aviation Administration’s (FAA). The commercial aviation aircraft are already equipped with collision avoidance system called TCAS, which is based on classic transponder technology. This system dramatically reduced the number of mid-air collisions involving air transport aircraft. In general aviation, the same reduction in mid-air collisions has not occurred, so this reduction is the main objective of the TSAA application. The major difference between the original conflict detection application and the TSAA application is that the conflict detection is focused on preventing loss of separation in en-route environments. Instead TSAA is devoted to reducing the probability of mid-air collision in all phases of flight. The TSAA application increases the flight crew traffic situation awareness providing alerts of traffic that are detected in conflict with ownship in support of the see-and-avoid responsibility. The relevant effort has been spent in the design process and the code generation in order to maximize the efficiency and performances in terms of computational load and memory consumption reduction. The TSAA architecture is divided into two high-level systems: the “Threats database” and the “Conflict detector”. The first one receives the traffic data from ADS-B device and provides the memorization of the target’s data history. Conflict detector module estimates ownship and targets trajectories in order to perform the detection of possible future loss of separation between ownship and each target. Finally, the alerts are verified by additional conflict verification logic, in order to prevent possible undesirable behaviors of the alert flag. In order to reduce the computational load, a pre-check evaluation module is used. This pre-check is only a computational optimization, so the performances of the conflict detector system are not modified in terms of number of alerts detected. The pre-check module uses analytical trajectories propagation for both target and ownship. This allows major accuracy and avoids the step-by-step propagation, which requests major computational load. Furthermore, the pre-check permits to exclude the target that is certainly not a threat, using an analytical and efficient geometrical approach, in order to decrease the computational load for the following modules. This software improvement is not suggested by FAA documents, and so it is the main innovation of this work. The efficiency and efficacy of this enhancement are verified using fast-time and real-time simulations and by the execution on a real device in several FAA scenarios. The final implementation also permits the FAA software certification in compliance with DO-178B standard. The computational load reduction allows the installation of TSAA application also on devices with multiple applications and/or low capacity in terms of available memory and computational capabilities

Keywords: traffic situation awareness, general aviation, aircraft conflict detection, computational load reduction, implementation solutions, software certification

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Authors: Yogesh D. Bansod, Jiri Bursa

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The quantitative study of cell mechanics is of paramount interest since it regulates the behavior of the living cells in response to the myriad of extracellular and intracellular mechanical stimuli. The novel experimental techniques together with robust computational approaches have given rise to new theories and models, which describe cell mechanics as a combination of biomechanical and biochemical processes. This review paper encapsulates the existing continuum-based computational approaches that have been developed for interpreting the mechanical responses of living cells under different loading and boundary conditions. The salient features and drawbacks of each model are discussed from both structural and biological points of view. This discussion can contribute to the development of even more precise and realistic computational models of cell mechanics based on continuum approaches or on their combination with microstructural approaches, which in turn may provide a better understanding of mechanotransduction in living cells.

Keywords: cell mechanics, computational models, continuum approach, mechanical models

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Authors: S. A. Sadegh Zadeh, C. Kambhampati

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Mathematical and computational modellings are the necessary tools for reviewing, analysing, and predicting processes and events in the wide spectrum range of scientific fields. Therefore, in a field as rapidly developing as neuroscience, the combination of these two modellings can have a significant role in helping to guide the direction the field takes. The paper combined mathematical and computational modelling to prove a weakness in a very precious model in neuroscience. This paper is intended to analyse all-or-none principle in Hodgkin-Huxley mathematical model. By implementation the computational model of Hodgkin-Huxley model and applying the concept of all-or-none principle, an investigation on this mathematical model has been performed. The results clearly showed that the mathematical model of Hodgkin-Huxley does not observe this fundamental law in neurophysiology to generating action potentials. This study shows that further mathematical studies on the Hodgkin-Huxley model are needed in order to create a model without this weakness.

Keywords: all-or-none, computational modelling, mathematical model, transmembrane voltage, action potential

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Authors: Ranjith Maniyeri, Ahamed C. Saleel

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Two-dimensional fluid flow over a stationary circular cylinder is one of the bench mark problem in the field of fluid-structure interaction in computational fluid dynamics (CFD). Motivated by this, in the present work, a two-dimensional computational model is developed using an improved version of immersed boundary method which combines the feedback forcing scheme of the virtual boundary method with Peskin’s regularized delta function approach. Lagrangian coordinates are used to represent the cylinder and Eulerian coordinates are used to describe the fluid flow. A two-dimensional Dirac delta function is used to transfer the quantities between the sold to fluid domain. Further, continuity and momentum equations governing the fluid flow are solved using fractional step based finite volume method on a staggered Cartesian grid system. The developed code is validated by comparing the values of drag coefficient obtained for different Reynolds numbers with that of other researcher’s results. Also, through numerical simulations for different Reynolds numbers flow behavior is well captured. The stability analysis of the improved version of immersed boundary method is tested for different values of feedback forcing coefficients.

Keywords: Feedback Forcing Scheme, Finite Volume Method, Immersed Boundary Method, Navier-Stokes Equations

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Authors: Sarra Haouala, Issam Doghri

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In this work, a multiscale computational strategy is proposed for the analysis of structures, which are described at a refined level both in space and in time. The proposal is applied to two-phase viscoelastic-viscoplastic (VE-VP) reinforced thermoplastics subjected to large numbers of cycles. The main aim is to predict the effective long time response while reducing the computational cost considerably. The proposed computational framework is a combination of the mean-field space homogenization based on the generalized incrementally affine formulation for VE-VP composites, and the asymptotic time homogenization approach for coupled isotropic VE-VP homogeneous solids under large numbers of cycles. The time homogenization method is based on the definition of micro and macro-chronological time scales, and on asymptotic expansions of the unknown variables. First, the original anisotropic VE-VP initial-boundary value problem of the composite material is decomposed into coupled micro-chronological (fast time scale) and macro-chronological (slow time-scale) problems. The former is purely VE, and solved once for each macro time step, whereas the latter problem is nonlinear and solved iteratively using fully implicit time integration. Second, mean-field space homogenization is used for both micro and macro-chronological problems to determine the micro and macro-chronological effective behavior of the composite material. The response of the matrix material is VE-VP with J2 flow theory assuming small strains. The formulation exploits the return-mapping algorithm for the J2 model, with its two steps: viscoelastic predictor and plastic corrections. The proposal is implemented for an extended Mori-Tanaka scheme, and verified against finite element simulations of representative volume elements, for a number of polymer composite materials subjected to large numbers of cycles.

Keywords: asymptotic expansions, cyclic loadings, inclusion-reinforced thermoplastics, mean-field homogenization, time homogenization

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Authors: Odón R. Sánchez-Ccoyllo, Elizabeth Ayma-Choque, Alan Llacza

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Sulphur dioxide (SO₂) and surface-ozone (O₃) concentrations are associated with diseases. The objective of this research is to evaluate the effectiveness of the air-quality-WRF-Chem model with a horizontal resolution of 5 km x 5 km. For this purpose, the measurements of the hourly SO₂ and O₃ concentrations available in three air quality monitoring stations in Lima, Peru were used for the purpose of validating the simulations of the SO₂ and O₃ concentrations obtained with the WRF-Chem model in February 2018. For the quantitative evaluation of the simulations of these gases, statistical techniques were implemented, such as the average of the simulations; the average of the measurements; the Mean Bias (MeB); the Mean Error (MeE); and the Root Mean Square Error (RMSE). The results of these statistical metrics indicated that the simulated SO₂ and O₃ values over-predicted the SO₂ and O₃ measurements. For the SO₂ concentration, the MeB values varied from 0.58 to 26.35 µg/m³; the MeE values varied from 8.75 to 26.5 µg/m³; the RMSE values varied from 13.3 to 31.79 µg/m³; while for O₃ concentrations the statistical values of the MeB varied from 37.52 to 56.29 µg/m³; the MeE values varied from 37.54 to 56.70 µg/m³; the RMSE values varied from 43.05 to 69.56 µg/m³.

Keywords: ground-ozone, lima, sulphur dioxide, WRF-chem

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Authors: Kerkouri Abdelkadir

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Numerical calculations of turbulent flows are one of the most prominent modern interests in various engineering applications. Due to the difficulty of predicting, following up and studying this flow for computational fluid dynamic (CFD), in this paper, we simulated numerical study of a flow past in a staggered tube bundle, using CFD Code ANSYS FLUENT with several models of turbulence following: k-ε, k-ω and SST approaches. The flow is modeled based on the experimental studies. The predictions of mean velocities are in very good agreement with detailed LDA (Laser Doppler Anemometry) measurements performed in 8 stations along the depth of the array. The sizes of the recirculation zones behind the cylinders are also predicted. The simulations are conducted for Reynolds numbers of 12858. The Reynolds number is set to depend experimental results.

Keywords: flow, tube bundle, ANSYS Fluent, CFD, turbulence, LDA, RANS (k-ε, k-ω, SST)

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Authors: Huilan Yao, Huaixin Zhang

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Simulations of the transition flow of model propellers are important for predicting hydrodynamic performance and studying scale effects. In this paper, the transition flow of a model propeller under different loadings are simulated using a transition model provided by STAR-CCM+, and the influence of turbulence intensity (TI) on the transition, especially friction and pressure components of propeller performance, was studied. Before that, the transition model was applied to simulate the transition flow of a flat plate and an airfoil. Predicted transitions agree well with experimental results. Then, the transition model was applied for propeller simulations in open water, and the influence of TI was studied. Under the heavy and moderate loadings, thrust and torque of the propeller predicted by the transition model (different TI) and two turbulence models are very close and agree well with measurements. However, under the light loading, only the transition model with low TI predicts the most accurate results. Above all, the friction components of propeller performance predicted by the transition model with different TI have obvious difference.

Keywords: transition flow, model propellers, hydrodynamic performance, numerical simulation

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Authors: Te-Jen Chang, Ping-Sheng Huang, Shan-Ten Cheng, Chih-Lin Lin, I-Hui Pan, Tsung- Hsien Lin

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RSA system is a great contribution for the encryption and the decryption. It is based on the modular exponentiation. We call this system as “a large of numbers for calculation”. The operation of a large of numbers is a very heavy burden for CPU. For increasing the computational speed, in addition to improve these algorithms, such as the binary method, the sliding window method, the addition chain method, and so on, the cluster computer can be used to advance computational speed. The cluster system is composed of the computers which are installed the MPICH2 in laboratory. The parallel procedures of the modular exponentiation can be processed by combining the sliding window method with the addition chain method. It will significantly reduce the computational time of the modular exponentiation whose digits are more than 512 bits and even more than 1024 bits.

Keywords: cluster system, modular exponentiation, sliding window, addition chain

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Authors: Baha-Aldeen S. Algmati, Ahmed R. Ballil

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Multiphase flows occur widely in many engineering and industrial processes as well as in the environment we live in. In particular, bubbly flows are considered to be crucial phenomena in fluid flow applications and can be studied and analyzed experimentally, analytically, and computationally. In the present paper, the dynamic motion of an air bubble rising within a column of liquid is numerically simulated using an open-source CFD modeling tool 'OpenFOAM'. An interface tracking numerical algorithm called MULES algorithm, which is built-in OpenFOAM, is chosen to solve an appropriate mathematical model based on the volume of fluid (VOF) numerical method. The bubbles initially have a spherical shape and starting from rest in the stagnant column of liquid. The algorithm is initially verified against numerical results and is also validated against available experimental data. The comparison revealed that this algorithm provides results that are in a very good agreement with the 2D numerical data of other CFD codes. Also, the results of the bubble shape and terminal velocity obtained from the 3D numerical simulation showed a very good qualitative and quantitative agreement with the experimental data. The simulated rising bubbles yield a very small percentage of error in the bubble terminal velocity compared with the experimental data. The obtained results prove the capability of OpenFOAM as a powerful tool to predict the behavior of rising characteristics of the spherical bubbles in the stagnant column of liquid. This will pave the way for a deeper understanding of the phenomenon of the rise of bubbles in liquids.

Keywords: CFD simulations, multiphase flows, OpenFOAM, rise of bubble, volume of fluid method, VOF

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Authors: Javed Mohammed

Abstract:

Right now, bio-medical infrastructure lags well behind the curve. Our healthcare system is dispersed and disjointed; medical records are a bit of a mess; and we do not yet have the capacity to store and process the crazy amounts of data coming our way from widespread whole-genome sequencing. And then there are privacy issues. Despite these infrastructure challenges, some researchers are plunging into bio medical Big Data now, in hopes of extracting new and actionable knowledge. They are doing delving into molecular-level data to discover bio markers that help classify patients based on their response to existing treatments; and pushing their results out to physicians in novel and creative ways. Computer scientists and bio medical researchers are able to transform data into models and simulations that will enable scientists for the first time to gain a profound under-standing of the deepest biological functions. Solving biological problems may require High-Performance Computing HPC due either to the massive parallel computation required to solve a particular problem or to algorithmic complexity that may range from difficult to intractable. Many problems involve seemingly well-behaved polynomial time algorithms (such as all-to-all comparisons) but have massive computational requirements due to the large data sets that must be analyzed. High-throughput techniques for DNA sequencing and analysis of gene expression have led to exponential growth in the amount of publicly available genomic data. With the increased availability of genomic data traditional database approaches are no longer sufficient for rapidly performing life science queries involving the fusion of data types. Computing systems are now so powerful it is possible for researchers to consider modeling the folding of a protein or even the simulation of an entire human body. This research paper emphasizes the computational biology's growing need for high-performance computing and Big Data. It illustrates this article’s indispensability in meeting the scientific and engineering challenges of the twenty-first century, and how Protein Folding (the structure and function of proteins) and Phylogeny Reconstruction (evolutionary history of a group of genes) can use HPC that provides sufficient capability for evaluating or solving more limited but meaningful instances. This article also indicates solutions to optimization problems, and benefits Big Data and Computational Biology. The article illustrates the Current State-of-the-Art and Future-Generation Biology of HPC Computing with Big Data.

Keywords: high performance, big data, parallel computation, molecular data, computational biology

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Authors: Debamitra Chakravorty, Pratap K. Parida

Abstract:

Cold-adapted proteases enhance wash performance in low-temperature laundry resulting in a reduction in energy consumption and wear of textiles and are also used in the dehairing process in leather industries. Unfortunately, the possible drawbacks of using cold-adapted proteases are their instability at higher temperatures. Therefore, proteases with broad temperature stability are required. Unfortunately, wild-type cold-adapted proteases exhibit instability at higher temperatures and thus have low shelf lives. Therefore, attempts to engineer cold-adapted proteases by protein engineering were made previously by directed evolution and random mutagenesis. The lacuna is the time, capital, and labour involved to obtain these variants are very demanding and challenging. Therefore, rational engineering for cold stability without compromising an enzyme's optimum pH and temperature for activity is the current requirement. In this work, mutations were rationally designed with the aid of high throughput computational methodology of network analysis, evolutionary conservation scores, and molecular dynamics simulations for Savinase from Bacillus lentus with the intention of rendering the mutants cold stable without affecting their temperature and pH optimum for activity. Further, an attempt was made to incorporate a mutation in the most stable mutant rationally obtained by this method to introduce oxidative stability in the mutant. Such enzymes are desired in detergents with bleaching agents. In silico analysis by performing 300 ns molecular dynamics simulations at 5 different temperatures revealed that these three mutants were found to be better in cold stability compared to the wild type Savinase from Bacillus lentus. Conclusively, this work shows that cold adaptation without losing optimum temperature and pH stability and additionally stability from oxidative damage can be rationally designed by in silico enzyme engineering. The key findings of this work were first, the in silico data of H5 (cold stable savinase) used as a control in this work, corroborated with its reported wet lab temperature stability data. Secondly, three cold stable mutants of Savinase from Bacillus lentus were rationally identified. Lastly, a mutation which will stabilize savinase against oxidative damage was additionally identified.

Keywords: cold stability, molecular dynamics simulations, protein engineering, rational design

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Authors: Hai Hoang, Thanh Xuan Nguyen Thi, Guillaume Galliero

Abstract:

Coarse-Grained (CG) molecular simulations have shown to be an efficient way to estimate thermophysical (static and dynamic) properties of fluids. Several strategies have been developed and reported in the literature for defining CG molecular models. Among them, those based on a top-down strategy (i.e. CG molecular models related to macroscopic observables), despite being heuristic, have increasingly gained attention. This is probably due to its simplicity in implementation and its ability to provide reasonable results for not only simple but also complex systems. Regarding simple Force-Fields associated with these CG molecular models, it has been found that the four parameters Mie chain model is one of the best compromises to describe thermophysical static properties (e.g. phase diagram, saturation pressure). However, parameterization procedures of these Mie-chain GC molecular models given in literature are generally insufficient to simultaneously provide static and dynamic (e.g. viscosity) properties. To deal with such situations, we have extended the corresponding states by using a quantity associated with the liquid viscosity. Results obtained from molecular simulations have shown that our approach is able to yield good estimates for both static and dynamic thermophysical properties for various real non-associating fluids. In addition, we will show that on simple (e.g. phase diagram, saturation pressure) and complex (e.g. thermodynamic response functions, thermodynamic energy potentials) static properties, results of our scheme generally provides improved results compared to existing approaches.

Keywords: coarse-grained model, mie potential, molecular simulations, thermophysical properties, phase equilibria

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Authors: C. Recommandé, J. C. Blind, A. Clavel, R. Gourichon, V. Le Gal

Abstract:

Simulations are developed in this paper with usual DSGE model equations. The model is based on simplified version of Smets-Wouters equations in use at European Central Bank which implies 10 macro-economic variables: consumption, investment, wages, inflation, capital stock, interest rates, production, capital accumulation, labour and credit rate, and allows take into consideration the banking system. Throughout the simulations, this model will be used to evaluate the impact of rate shocks recounting the actions of the European Central Bank during 2008.

Keywords: CC-LM, Central Bank, DSGE, liquidity shock, non-standard intervention

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Authors: Lei Bi, Yunpeng Jiao, Chunjiang Liu, Jianhua Chen, Wei Ge

Abstract:

Two energy paths are proposed from thermodynamic viewpoints. Energy consumption means total power input to the specific system, and it can be decomposed into energy retention and energy dissipation. Energy retention is the variation of accumulated mechanical energy in the system, and energy dissipation is the energy converted to heat by irreversible processes. Based on the Computational Fluid Dynamics-Discrete Element Method (CFD-DEM) framework, different energy terms are quantified from the specific flow elements of fluid cells and particles as well as their interactions with the wall. Direct energy consumption statistics are carried out for both cold and hot flow in gas-solid fluidization systems. To clarify the statistic method, it is necessary to identify which system is studied: the particle-fluid system or the particle sub-system. For the cold flow, the total energy consumption of the particle sub-system can predict the onset of bubbling and turbulent fluidization, while the trends of local energy consumption can reflect the dynamic evolution of mesoscale structures. For the hot flow, different heat transfer mechanisms are analyzed, and the original solver is modified to reproduce the experimental results. The influence of the heat transfer mechanisms and heat source on energy consumption is also investigated. The proposed statistic method has proven to be energy-conservative and easy to conduct, and it is hopeful to be applied to other multiphase flow systems.

Keywords: energy consumption statistic, gas-solid fluidization, CFD-DEM, regime transition, heat transfer mechanism

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