Search results for: computational pipeline

Authors: Atoui Oussama, Maazoun Azer, Belkassem Bachir, Pyl Lincy, Lecompte David

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For many decades, researchers have been focused on understanding the dynamic behavior of different structures and materials subjected to fragment impact or blast loads separately. The explosion mechanics, as well as the impact physics studies dealing with the numerical modeling of the response of protective structures under the synergistic effect of a blast wave and the impact of fragments, are quite limited in the literature. This article numerically evaluates the nonlinear dynamic behavior and damage mechanisms of Aluminum plates EN AW-1050A- H24 under different combined loading scenarios varied by the sequence of the applied loads using the commercial software LS-DYNA. For one hand, with respect to the terminal ballistic field investigations, a Lagrangian (LAG) formulation is used to evaluate the different failure modes of the target material in case of a fragment impact. On the other hand, with respect to the blast field analysis, an Arbitrary Lagrangian-Eulerian (ALE) formulation is considered to study the fluid-structure interaction (FSI) of the shock wave and the plate in case of a blast loading. Four different loading scenarios are considered: (1) only blast loading, (2) only fragment impact, (3) blast loading followed by a fragment impact and (4) a fragment impact followed by blast loading. From the numerical results, it was observed that when the impact load is applied to the plate prior to the blast load, it suffers more severe damage due to the hole enlargement phenomenon and the effects of crack propagation on the circumference of the damaged zone. Moreover, it was found that the hole from the fragment impact loading was enlarged to about three times in diameter as compared to the diameter of the projectile. The validation of the proposed computational model is based in part on previous experimental data obtained by the authors and in the other part on experimental data obtained from the literature. A good correspondence between the numerical and experimental results is found.

Keywords: computational analysis, combined loading, explosion mechanics, hole enlargement phenomenon, impact physics, synergistic effect, terminal ballistic

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Authors: Teresa Azevedo PerdicoúLis, Paulo Lopes Dos Santos

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The conceptualisation of the problem of network optimisation as a noncooperative game sets up a holistic interactive approach that brings together different network features (e.g., com-pressor stations, sources, and pipelines, in the gas context) where the optimisation objectives are different, and a single optimisation procedure becomes possible without having to feed results from diverse software packages into each other. A mathematical model of this type, where independent entities take action, offers the ideal modularity and subsequent problem decomposition in view to design a decentralised algorithm to optimise the operation and management of the network. In a game framework, compressor stations and sources are under-stood as players which communicate through network connectivity constraints–the pipeline model. That is, in a scheme similar to tatonnementˆ, the players appoint their best settings and then interact to check for network feasibility. The devolved degree of network unfeasibility informs the players about the ’quality’ of their settings, and this two-phase iterative scheme is repeated until a global optimum is obtained. Due to network transients, its optimisation needs to be assessed at different points of the control interval. For this reason, the proposed approach to optimisation has two stages: (i) the first stage computes along the period of optimisation in order to fulfil the requirement just mentioned; (ii) the second stage is initialised with the solution found by the problem computed at the first stage, and computes in the end of the period of optimisation to rectify the solution found at the first stage. The liability of the proposed scheme is proven correct on an abstract prototype and three example networks.

Keywords: connectivity matrix, gas network optimisation, large-scale, noncooperative game, system decomposition

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Authors: Laura Mclean

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A recurring point of interest in computational phylogenetic analysis of Indo-European family trees is the inference of a Germano-Italo-Celtic clade in some versions of the trees produced. The presence of this clade in the models is intriguing as there is little evidence for innovations shared among Germanic, Italic, and Celtic, the evidence generally used in the traditional method to construct a subgroup. One source of this unexpected outcome could be the input to the models. The datasets in the various models used so far, for the most part, take as their basis the Swadesh list, a list compiled by Morris Swadesh and then revised several times, containing up to 207 words that he believed were resistant to change among languages. The judgments made by Swadesh for this list, however, were subjective and based on his intuition rather than rigorous analysis. Some scholars used the Swadesh 200 list as the basis for their Indo-European dataset and made cognacy judgements for each of the words on the list. Another dataset is largely based on the Swadesh 207 list as well although the authors include additional lexical and non-lexical data, and they implement ‘split coding’ to deal with cases of polymorphic characters. A different team of scholars uses a different dataset, IECoR, which combines several different lists, one of which is the Swadesh 200 list. In fact, the Swadesh list is used in some form in every study surveyed and each dataset has three words that, when they are coded as cognates, seemingly contribute to the inference of a Germano-Italo-Celtic clade which could happen due to these clades sharing three words among only themselves. These three words are ‘fish’, ‘flower’, and ‘man’ (in the case of ‘man’, one dataset includes Lithuanian in the cognacy coding and removes the word ‘man’ from the screened data). This collection of cognates shared among Germanic, Italic, and Celtic that were deemed important enough to be included on the Swadesh list, without the ability to account for possible reasons for shared cognates that are not shared innovations, gives an impression of affinity between the Germanic, Celtic, and Italic branches without adequate methodological support. However, by changing how cognacy is defined (ie. root cognates, borrowings vs inherited cognates etc.), we will be able to identify whether these three cognates are significant enough to infer a clade for Germanic, Celtic, and Italic. This paper examines the question of what definition of cognacy should be used for phylogenetic datasets by examining the Germano-Italo-Celtic clade as a case study and offers insights into the reconstruction of a Germano-Italo-Celtic clade.

Keywords: historical, computational, Italo-Celtic, Germanic

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Authors: Shuenn-Yih Chang, Chiu-LI Huang, Ngoc-Cuong Tran

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A new family of structure-dependent integration methods, whose coefficients of the difference equation for displacement increment are functions of the initial structural properties and the step size for time integration, is proposed in this work. This family method can simultaneously integrate the controllable numerical dissipation, explicit formulation and unconditional stability together. In general, its numerical dissipation can be continuously controlled by a parameter and it is possible to achieve zero damping. In addition, it can have high-frequency damping to suppress or even remove the spurious oscillations high frequency modes. Whereas, the low frequency modes can be very accurately integrated due to the almost zero damping for these low frequency modes. It is shown herein that the proposed family method can have exactly the same numerical properties as those of HHT-α method for linear elastic systems. In addition, it still preserves the most important property of a structure-dependent integration method, which is an explicit formulation for each time step. Consequently, it can save a huge computational efforts in solving inertial problems when compared to the HHT-α method. In fact, it is revealed by numerical experiments that the CPU time consumed by the proposed family method is only about 1.6% of that consumed by the HHT-α method for the 125-DOF system while it reduces to be 0.16% for the 1000-DOF system. Apparently, the saving of computational efforts is very significant.

Keywords: structure-dependent integration method, nonlinear dynamic analysis, unconditional stability, numerical dissipation, accuracy

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Authors: Meng-Yu Lin, Wan-Ju Lee

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Pore-water pressure, which mediates effective stress and shear strength at grain contacts, has a great influence on the motion of debris flow. The factors that control the diffusion of excess pore-water pressure play very important roles in the debris-flow motion. This research investigates these effects by solving the distribution of pore-water pressure numerically in an unsteady, surging motion of debris flow. The governing equations are the depth-averaged equations for the motion of debris-flow surges coupled with the one-dimensional diffusion equation for excess pore-water pressures. The pore-pressure diffusion equation is solved using a Fourier series, which may improve the accuracy of the solution. The motion of debris-flow surge is modelled using a Lagrangian particle method. From the computational results, the effects of pore-pressure diffusivities and the initial excess pore pressure on the formations of debris-flow surges are investigated. Computational results show that the presence of pore water can increase surge velocities and then changes the profiles of depth distribution. Due to the linear distribution of the vertical component of pore-water velocity, pore pressure dissipates rapidly near the bottom and forms a parabolic distribution in the vertical direction. Increases in the diffusivity of pore-water pressure cause the pore pressures decay more rapidly and then decrease the mobility of the surge.

Keywords: debris flow, diffusion, Lagrangian particle method, pore-pressure diffusivity, pore-water pressure

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Authors: Milena Nanova, Radul Shishkov, Damyan Damov, Martin Georgiev

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This research paper presents an in-depth exploration of the use of generative design in urban residential architecture, with a dual focus on aligning aesthetic values with legal and environmental constraints. The study aims to demonstrate how generative design methodologies can innovate residential building designs that are not only legally compliant and environmentally conscious but also aesthetically compelling. At the core of our research is a specially developed generative design framework tailored for urban residential settings. This framework employs computational algorithms to produce diverse design solutions, meticulously balancing aesthetic appeal with practical considerations. By integrating site-specific features, urban legal restrictions, and environmental factors, our approach generates designs that resonate with the unique character of urban landscapes while adhering to regulatory frameworks. The paper places emphasis on algorithmic implementation of the logical constraint and intricacies in residential architecture by exploring the potential of generative design to create visually engaging and contextually harmonious structures. This exploration also contains an analysis of how these designs align with legal building parameters, showcasing the potential for creative solutions within the confines of urban building regulations. Concurrently, our methodology integrates functional, economic, and environmental factors. We investigate how generative design can be utilized to optimize buildings' performance, considering them, aiming to achieve a symbiotic relationship between the built environment and its natural surroundings. Through a blend of theoretical research and practical case studies, this research highlights the multifaceted capabilities of generative design and demonstrates practical applications of our framework. Our findings illustrate the rich possibilities that arise from an algorithmic design approach in the context of a vibrant urban landscape. This study contributes an alternative perspective to residential architecture, suggesting that the future of urban development lies in embracing the complex interplay between computational design innovation, regulatory adherence, and environmental responsibility.

Keywords: generative design, computational design, parametric design, algorithmic modeling

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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: J. L. Bhagoria, Ajeet Kumar Giri

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A computational investigation of various flow characteristics with artificial roughness in the form of V-types discrete ribs, heated wall of rectangular duct for turbulent flow with Reynolds number range (3800-15000) and p/e (5 to 12) has been carried out with k-e turbulence model is selected by comparing the predictions of different turbulence models with experimental results available in literature. The current study evaluates thermal performance behavior, heat transfer and fluid flow behavior in a v shaped duct with discrete roughened ribs mounted on one of the principal wall (solar plate) by computational fluid dynamics software (Fluent 6.3.26 Solver). In this study, CFD has been carried out through designing 3-demensional model of experimental solar air heater model analysis has been used to perform a numerical simulation to enhance turbulent heat transfer and Reynolds-Averaged Navier–Stokes analysis is used as a numerical technique and the k-epsilon model with near-wall treatment as a turbulent model. The thermal efficiency enhancement because of selected roughness is found to be 16-24%. The result predicts a significant enhancement of heat transfer as compared to that of for a smooth surface with different P’ and various range of Reynolds number.

Keywords: CFD, solar collector, airheater, thermal efficiency

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Authors: Amir Alani, Mojtaba Mahmoodian, Anna Romanova, Asaad Faramarzi

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Pipelines are extensively used engineering structures which convey fluid from one place to another. Most of the time, pipelines are placed underground and are encumbered by soil weight and traffic loads. Corrosion of pipe material is the most common form of pipeline deterioration and should be considered in both the strength and serviceability analysis of pipes. The study in this research focuses on concrete pipes in sewage systems (concrete sewers). This research firstly investigates how to involve the effect of corrosion as a time dependent process of deterioration in the structural and failure analysis of this type of pipe. Then three probabilistic time dependent reliability analysis methods including the first passage probability theory, the gamma distributed degradation model and the Monte Carlo simulation technique are discussed and developed. Sensitivity analysis indexes which can be used to identify the most important parameters that affect pipe failure are also discussed. The reliability analysis methods developed in this paper contribute as rational tools for decision makers with regard to the strengthening and rehabilitation of existing pipelines. The results can be used to obtain a cost-effective strategy for the management of the sewer system.

Keywords: reliability analysis, service life prediction, Monte Carlo simulation method, first passage probability theory, gamma distributed degradation model

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Authors: Yue Shuai Zhao, Rong Ping Shao, Wei Sun, Guo Hua Ren, Yong Wang, Li Chen Sun

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A large-scale cryopump (DN1250) used in large vacuum leak detecting system was designed and its performance experimentally investigated by Beijing Institute of Spacecraft Environment Engineering. The cryopump was cooled by four closed cycle helium refrigerators (two dual stage refrigerators and two single stage refrigerators). Detailed numerical analysis of the heat transfer in the first stage array and the second stage array were performed by using computational fluid dynamic method (CFD). Several design parameters were considered to find the effect on the temperature distribution and the cooldown time. The variation of thermal conductivity and heat capacity with temperature was taken into account. The thermal analysis method based on numerical techniques was introduced in this study, the heat transfer in the first stage array and the second stage cryopanel was carefully analyzed to determine important considerations in the thermal design of the cryopump. A performance test system according to the RNEUROP standards was built to test main performance of the cryopump. The experimental results showed that the structure of first stage array which was optimized by the method could meet the requirement of the cryopump well. The temperature of the cryopanel was down to 10K within 300 min, and the result of the experiment was accordant with theoretical analysis' conclusion. The test also showed that the pumping speed for N2 of the pump was up to 57,000 L/s, and the crossover was over than 300,000 Pa•L.

Keywords: cryopump, temperature distribution, thermal analysis, CFD Simulation

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Authors: Heval Serhat Uluk, Sam M. Dakka, Kuldeep Singh, Richard Jefferson-Loveday

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This paper will focus on the suitability of a trapped vortex combustor as a candidate for gas turbine combustor objectives to minimize pressure drop across the combustor and investigate aerodynamic performance. Non-reacting simulation of axisymmetric cavity trapped vortex combustors were simulated to investigate the pressure drop for various cavity aspect ratios of 0.3, 0.6, and 1 and for air mass flow rates of 14 m/s, 28 m/s, and 42 m/s. A numerical study of an axisymmetric trapped vortex combustor was carried out by using two-dimensional and three-dimensional computational domains. A comparison study was conducted between Reynolds Averaged Navier Stokes (RANS) k-ε Realizable with enhanced wall treatment and RANS k-ω Shear Stress Transport (SST) models to find the most suitable turbulence model. It was found that the k-ω SST model gives relatively close results to experimental outcomes. The numerical results were validated and showed good agreement with the experimental data. Pressure drop rises with increasing air mass flow rate, and the lowest pressure drop was observed at 0.6 cavity aspect ratio for all air mass flow rates tested, which agrees with the experimental outcome. A mixing enhancement study showed that 30-degree angle air injectors provide improved fuel-air mixing.

Keywords: aerodynamic, computational fluid dynamics, propulsion, trapped vortex combustor

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Authors: Katalin Gombos, Bence Gálik, Krisztina Ildikó Kalács, Krisztina Gödöny, Ákos Várnagy, József Bódis, Attila Gyenesei, Gábor L. Kovács

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Although non-invasive pre-implantation genetic testing for aneuploidy (NIPGT-A) is potentially appropriate to assess chromosomal ploidy of the embryo, practical application of it in a routine IVF center has not been started in the absence of a recommendation. We developed a comprehensive workflow for a clinically applicable strategy for NIPGT-A based on next-generation sequencing (NGS) technology. We performed MALBAC whole genome amplification and NGS on spent blastocyst culture media of Day 3 embryos fertilized with intra-cytoplasmic sperm injection (ICSI). Spent embryonic culture media of morphologically good quality score embryos were enrolled in further analysis with the blank culture media as background control. Chromosomal abnormalities were identified by an optimized bioinformatics pipeline applying a copy number variation (CNV) detecting algorithm. We demonstrate a comprehensive workflow covering both wet- and dry-lab procedures supporting a clinically applicable strategy for NIPGT-A. It can be carried out within 48 h which is critical for the same-cycle blastocyst transfer, but also suitable for “freeze all” and “elective frozen embryo” strategies. The described integrated approach of non-invasive evaluation of embryonic DNA content of the culture media can potentially supplement existing pre-implantation genetic screening methods.

Keywords: next generation sequencing, in vitro fertilization, embryo assessment, non-invasive pre-implantation genetic testing

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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: Yutaro Kyuma, Sung-Jun Yoo, Kazuhide Ito

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A commuter bus remains important as a means to network public transportation between railway stations and terminals within cities. In some cases, the boarding time becomes longer, and the boarding rate tends to be higher corresponding to the development of urban cities. The interior environmental quality, e.g. temperature and air quality, in a commuter bus is relatively heterogeneous and complex compared to that of an indoor environment in buildings due to several factors: solar radiative heat – which comes from large-area windows –, inadequate ventilation rate caused by high density of commuters, and metabolic heat generation from travelers themselves. In addition to this, under conditions where many passengers ride in the enclosed space, contact and airborne infectious risk have attracted considerable attention in terms of public health. From this point of view, it is essential to develop the prediction method for assessment of interior environmental quality and infection risk in commuter bus cabins. In this study, we developed a numerical commuter bus model integrated with computer simulated persons to reproduce realistic indoor environment conditions with high occupancy during commuting. Here, computer simulated persons were newly designed considering different types of geometries, e.g., standing position, seating position, and individual differences. Here we conducted coupled computational fluid dynamics (CFD) analysis with radiative heat transfer analysis under steady state condition. Distributions of heterogeneous air flow patterns, temperature, and moisture surrounding the human body under some different ventilation system were analyzed by using CFD technique, and skin surface temperature distributions were analyzed using thermoregulation model that integrated into computer simulated person. Through these analyses, we discussed the interior environmental quality in specific commuter bus cabins. Further, inhaled air quality of each passenger was also analyzed. This study may have possibility to design the ventilation system in bus for improving thermal comfort of occupants.

Keywords: computational fluid dynamics, CFD, computer simulated person, CSP, contaminant, indoor environment, public health, ventilation

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Authors: Maria Zinnia Bardas Hoffmann

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Contrastive Analysis (CA) is the systematic comparison between two languages. It stems from the notion that errors are caused by interference of the L1 system in the acquisition process of an L2. CA represents a useful tool to understand the nature of learning and acquisition. Also, this particular method promises a path to un-derstand the nature of underlying cognitive processes, even when other factors such as intrinsic motivation and teaching strategies were found to best explain student’s problems in acquisition. CA study is justified not only from the need to get a deeper understanding of the nature of SLA, but as an invaluable source to provide clues, at a cognitive level, for those general processes involved in rule formation and abstract thought. It is relevant for cross disciplinary studies and the fields of Computational Thought, Natural Language processing, Applied Linguistics, Cognitive Linguistics and Math Theory. That being said, this paper intends to address here as well its own set of constraints and limitations. Finally, this paper: (a) aims at identifying some of the difficulties students may find in their learning process due to the nature of their specific variety of L1, Rio de la Plata Spanish (RPS), (b) represents an attempt to discuss the necessity for specific models to approach CA.

Keywords: second language acquisition, applied linguistics, contrastive analysis, applied contrastive analysis English language department, meta-linguistic rules, cross-linguistics studies, computational thought, natural language processing

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Authors: Jiao Sun, Li Pan, Shijun Liu

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Recommender systems have been widely used in contemporary industry, and plenty of work has been done in this field to help users to identify items of interest. Collaborative Filtering (CF, for short) algorithm is an important technology in recommender systems. However, less work has been done in automobile recommendation system with the sharp increase of the amount of automobiles. What’s more, the computational speed is a major weakness for collaborative filtering technology. Therefore, using MapReduce framework to optimize the CF algorithm is a vital solution to this performance problem. In this paper, we present a recommendation of the users’ comment on industrial automobiles with various properties based on real world industrial datasets of user-automobile comment data collection, and provide recommendation for automobile providers and help them predict users’ comment on automobiles with new-coming property. Firstly, we solve the sparseness of matrix using previous construction of score matrix. Secondly, we solve the data normalization problem by removing dimensional effects from the raw data of automobiles, where different dimensions of automobile properties bring great error to the calculation of CF. Finally, we use the MapReduce framework to optimize the CF algorithm, and the computational speed has been improved times. UV decomposition used in this paper is an often used matrix factorization technology in CF algorithm, without calculating the interpolation weight of neighbors, which will be more convenient in industry.

Keywords: collaborative filtering, recommendation, data normalization, mapreduce

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Authors: Ellen Van Den Oord, Julien Marie Jan Ferdinand Van Campen

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This article introduces a computationally efficient method for stacking sequence blending of composite structures. The computational efficiency makes the presented method especially interesting for composite structures with a large number of design regions. Optimization of composite structures with an unequal load distribution may lead to locally optimized thicknesses and ply orientations that are incompatible with one another. Blending constraints can be enforced to achieve structural continuity. In literature, many methods can be found to implement structural continuity by means of stacking sequence blending in one way or another. The complexity of the problem makes the blending of a structure with a large number of adjacent design regions, and thus stacking sequences, prohibitive. In this work the local stacking sequence optimization is preconditioned using a method found in the literature that couples the mechanical behavior of the laminate, in the form of lamination parameters, to blending constraints, yielding near-optimal easy-to-blend designs. The preconditioned design is then fed to the scheme using cellular automata that have been developed by the authors. The method is applied to the benchmark 18-panel horseshoe blending problem to demonstrate its performance. The computational efficiency of the proposed method makes it especially suited for composite structures with a large number of design regions.

Keywords: composite, blending, optimization, lamination parameters

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Authors: Stewart A. Keir, Faik A. Hamad

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This study aims to use both analytical and experimental methods of analysis to examine the accuracy of Computational Fluid Dynamics (CFD) models that can then be used for more complex analyses, accurately representing more elaborate flow phenomena such as internal shockwaves and boundary layers. The geometry used in the analytical study and CFD model is taken from the experimental rig. The analytical study is undertaken using isentropic and adiabatic relationships and the output of the analytical study, the 'shockwave location tool', is created. The results from the analytical study are then used to optimize the redesign an experimental rig for more favorable placement of pressure taps and gain a much better representation of the shockwaves occurring in the divergent section of the nozzle. The CFD model is then optimized through the selection of different parameters, e.g. turbulence models (Spalart-Almaras, Realizable k-epsilon & Standard k-omega) in order to develop an accurate, robust model. The results from the CFD model can then be directly compared to experimental and analytical results in order to gauge the accuracy of each method of analysis. The CFD model will be used to visualize the variation of various parameters such as velocity/Mach number, pressure and turbulence across the shock. The CFD results will be used to investigate the interaction between the shock wave and the boundary layer. The validated model can then be used to modify the nozzle designs which may offer better performance and ease of manufacture and may present feasible improvements to existing high-speed flow applications.

Keywords: CFD, nozzle, fluent, gas dynamics, shock-wave

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Authors: Pranav Gunhal., Krish Jhurani

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This study tackles the significant computational challenge of predicting excited state dynamics in organic photovoltaic (OPV) materials—a pivotal factor in the performance of solar energy solutions. Time-dependent density functional theory (TDDFT), though effective, is computationally prohibitive for larger and more complex molecules. As a solution, the research explores the application of transformer neural networks, a type of artificial intelligence (AI) model known for its superior performance in natural language processing, to predict excited state dynamics in OPV materials. The methodology involves a two-fold process. First, the transformer model is trained on an extensive dataset comprising over 10,000 TDDFT calculations of excited state dynamics from a diverse set of OPV materials. Each training example includes a molecular structure and the corresponding TDDFT-calculated excited state lifetimes and key electronic transitions. Second, the trained model is tested on a separate set of molecules, and its predictions are rigorously compared to independent TDDFT calculations. The results indicate a remarkable degree of predictive accuracy. Specifically, for a test set of 1,000 OPV materials, the transformer model predicted excited state lifetimes with a mean absolute error of 0.15 picoseconds, a negligible deviation from TDDFT-calculated values. The model also correctly identified key electronic transitions contributing to the excited state dynamics in 92% of the test cases, signifying a substantial concordance with the results obtained via conventional quantum chemistry calculations. The practical integration of the transformer model with existing quantum chemistry software was also realized, demonstrating its potential as a powerful tool in the arsenal of materials scientists and chemists. The implementation of this AI model is estimated to reduce the computational cost of predicting excited state dynamics by two orders of magnitude compared to conventional TDDFT calculations. The successful utilization of transformer neural networks to accurately predict excited state dynamics provides an efficient computational pathway for the accelerated discovery and design of new OPV materials, potentially catalyzing advancements in the realm of sustainable energy solutions.

Keywords: transformer neural networks, organic photovoltaic materials, excited state dynamics, time-dependent density functional theory, predictive modeling

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Authors: Bo Jin

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A variety of process equipment having flow in and out is widely used in industrial land-based cryogenic facilities. In some of this equipment, such as vapor-liquid separator, a liquid level is established during the steady operation. As the implementation of such industrial processes extends to off-shore floating facilities, it is important to investigate the effect of sea motion on the process equipment partially filled with liquid. One important aspect to consider is the occurrence of sloshing therein. The flow characteristics are different from the classical study of sloshing, where the fluid is enclosed inside a vessel (e.g., storage tank) with no flow in or out. Liquid inside process equipment continuously flows in and out of the system. To understand this key difference, a Computational Fluid Dynamics (CFD) model is developed to simulate the liquid motion inside a partially filled cylinder with and without continuous flow in and out. For a partially filled vertical cylinder without any continuous flow in and out, the CFD model is found to be able to capture the well-known sloshing behavior documented in the literature. For the cylinder with a continuous steady flow in and out, the CFD simulation results demonstrate that the continuous flow suppresses sloshing. Given typical cryogenic fluid has very low viscosity, an analysis based on potential flow theory is developed to explain why flow into and out of the cylinder changes the natural frequency of the system and thereby suppresses sloshing. This analysis further validates the CFD results.

Keywords: computational fluid dynamics, CFD, cryogenic process equipment, off-shore floating processes, sloshing

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Authors: Todd Zhou, Mikhail Yurochkin

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Out-of-distribution (OOD) detection is receiving increasing amounts of attention in the machine learning research community, boosted by recent technologies, such as autonomous driving and image processing. This newly-burgeoning field has called for the need for more effective and efficient methods for out-of-distribution generalization methods. Without accessing the label information, deploying machine learning models to out-of-distribution domains becomes extremely challenging since it is impossible to evaluate model performance on unseen domains. To tackle this out-of-distribution detection difficulty, we designed a model selection pipeline algorithm and developed a model selection framework with different impurity and randomness measurements to evaluate and choose the best-performing models for out-of-distribution data. By exploring different randomness scores based on predicted probabilities, we adopted the out-of-distribution entropy and developed a custom-designed score, ”CombinedScore,” as the evaluation criterion. This proposed score was created by adding labeled source information into the judging space of the uncertainty entropy score using harmonic mean. Furthermore, the prediction bias was explored through the equality of opportunity violation measurement. We also improved machine learning model performance through model calibration. The effectiveness of the framework with the proposed evaluation criteria was validated on the Folktables American Community Survey (ACS) datasets.

Keywords: model selection, domain generalization, model fairness, randomness measurements, bias index

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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: Di Wei, Xing Hu, Yangjun Chen, Baofeng Li, Hong Chen

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To achieve the research purpose of guiding the spatial morphology design of blocks through the indicators to obtain a good wind environment, it is necessary to find the most suitable type and value range of each urban spatial morphology indicator. At present, most of the relevant researches is based on the numerical simulation of the ideal block shape and rarely proposes the results based on the complex actual block types. Therefore, this paper firstly attempted to make theoretical speculation on the main factors influencing indicators' effectiveness by analyzing the physical significance and formulating the principle of each indicator. Then it was verified by the field wind environment measurement and statistical analysis, indicating that Porosity(P₀) can be used as an important indicator to guide the design of block wind environment in the case of deep street canyons, while Frontal Area Density (λF) can be used as a supplement in the case of shallow street canyons with no height difference. Finally, computational fluid dynamics (CFD) was used to quantify the impact of block height difference and street canyons depth on λF and P₀, finding the suitable type and value range of λF and P₀. This paper would provide a feasible wind environment index system for urban designers.

Keywords: urban spatial morphology indicator, urban microclimate, computational fluid dynamics, block ventilation, correlation analysis

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Authors: M. Cardenas-Garcia, P. P. Gonzalez-Perez

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Intercellular communication is a necessary condition for cellular functions and it allows a group of cells to survive as a population. Throughout this interaction, the cells work in a coordinated and collaborative way which facilitates their survival. In the case of cancerous cells, these take advantage of intercellular communication to preserve their malignancy, since through these physical unions they can send signs of malignancy. The Wnt/β-catenin signaling pathway plays an important role in the formation of intercellular communications, being also involved in a large number of cellular processes such as proliferation, differentiation, adhesion, cell survival, and cell death. The modeling and simulation of cellular signaling systems have found valuable support in a wide range of modeling approaches, which cover a wide spectrum ranging from mathematical models; e.g., ordinary differential equations, statistical methods, and numerical methods– to computational models; e.g., process algebra for modeling behavior and variation in molecular systems. Based on these models, different simulation tools have been developed from mathematical ones to computational ones. Regarding cellular and molecular processes in cancer, its study has also found a valuable support in different simulation tools that, covering a spectrum as mentioned above, have allowed the in silico experimentation of this phenomenon at the cellular and molecular level. In this work, we simulate and explore the complex interaction patterns of intercellular communication in cancer cells using the Cellulat bioinformatics tool, a computational simulation tool developed by us and motivated by two key elements: 1) a biochemically inspired model of self-organizing coordination in tuple spaces, and 2) the Gillespie’s algorithm, a stochastic simulation algorithm typically used to mimic systems of chemical/biochemical reactions in an efficient and accurate way. The main idea behind the Cellulat simulation tool is to provide an in silico experimentation environment that complements and guides in vitro experimentation in intra and intercellular signaling networks. Unlike most of the cell signaling simulation tools, such as E-Cell, BetaWB and Cell Illustrator which provides abstractions to model only intracellular behavior, Cellulat is appropriate for modeling both intracellular signaling and intercellular communication, providing the abstractions required to model –and as a result, simulate– the interaction mechanisms that involve two or more cells, that is essential in the scenario discussed in this work. During the development of this work we made evident the application of our computational simulation tool (Cellulat) for the modeling and simulation of intercellular communication between normal and cancerous cells, and in this way, propose key molecules that may prevent the arrival of malignant signals to the cells that surround the tumor cells. In this manner, we could identify the significant role that has the Wnt/β-catenin signaling pathway in cellular communication, and therefore, in the dissemination of cancer cells. We verified, using in silico experiments, how the inhibition of this signaling pathway prevents that the cells that surround a cancerous cell are transformed.

Keywords: cancer cells, in silico approach, intercellular communication, key molecules, modeling and simulation

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Authors: Sara Herrero Jaén, José María Santamaría García, María Lourdes Jiménez Rodríguez, Jorge Luis Gómez González, Adriana Cercas Duque, Alexandra González Aguna

Abstract:

Background: Health concept has evolved throughout history. The health level is determined by the own individual perception. It is a dynamic process over time so that you can see variations from one moment to the next. In this way, knowing the health of the patients you care for, will facilitate decision making in the treatment of care. Objective: To design a technological tool that calculates the people health level in a sequential way over time. Material and Methods: Deductive methodology through text analysis, extraction and logical knowledge formalization and education with expert group. Studying time: September 2015- actually. Results: A computational tool for the use of health personnel has been designed. It has 11 variables. Each variable can be given a value from 1 to 5, with 1 being the minimum value and 5 being the maximum value. By adding the result of the 11 variables we obtain a magnitude in a certain time, the health level of the person. The health calculator allows to represent people health level at a time, establishing temporal cuts being useful to determine the evolution of the individual over time. Conclusion: The Information and Communication Technologies (ICT) allow training and help in various disciplinary areas. It is important to highlight their relevance in the field of health. Based on the health formalization, care acts can be directed towards some of the propositional elements of the concept above. The care acts will modify the people health level. The health calculator allows the prioritization and prediction of different strategies of health care in hospital units.

Keywords: calculator, care, eHealth, health

Procedia PDF Downloads 264

Authors: Xiuguo Zhao, He Li, Alireza Yazdani, Xiaoning Zheng, Xinxi Xu

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Wound infected poses a serious threat to the surgery on the patient during the process of surgery. Understanding the bacteria-carrying particles (BCPs) transportation and deposition in the open surgical wound model play essential role in protecting wound against being infected. Therefore BCPs transportation and deposition in the surgical wound model were investigated using force-coupling method (FCM) based computational fluid dynamics. The BCPs deposition in the wound was strongly associated with BCPs diameter and concentration. The results showed that the rise on the BCPs deposition was increasing not only with the increase of BCPs diameters but also with the increase of the BCPs concentration. BCPs deposition morphology was impacted by the combination of size distribution, airflow patterns and model geometry. The deposition morphology exhibited the characteristic with BCPs deposition on the sidewall in wound model and no BCPs deposition on the bottom of the wound model mainly because the airflow movement in one direction from up to down and then side created by laminar system constructing airflow patterns and then made BCPs hard deposit in the bottom of the wound model due to wound geometry limit. It was also observed that inertial impact becomes a main mechanism of the BCPs deposition. This work may contribute to next study in BCPs deposition limit, as well as wound infected estimation in surgical-site infections.

Keywords: BCPs deposition, computational fluid dynamics, force-coupling method (FCM), numerical simulation, open surgical wound model

Procedia PDF Downloads 289

Authors: Ankit Sinha, Soham Banerjee, Pratik Chattopadhyay

Abstract:

Automated product recognition in retail stores is an important real-world application in the domain of Computer Vision and Pattern Recognition. In this paper, we consider the problem of automatically identifying the classes of the products placed on racks in retail stores from an image of the rack and information about the query/product images. We improve upon the existing approaches in terms of effectiveness and memory requirement by developing a two-stage object detection and recognition pipeline comprising of a Faster-RCNN-based object localizer that detects the object regions in the rack image and a ResNet-18-based image encoder that classifies the detected regions into the appropriate classes. Each of the models is fine-tuned using appropriate data sets for better prediction and data augmentation is performed on each query image to prepare an extensive gallery set for fine-tuning the ResNet-18-based product recognition model. This encoder is trained using a triplet loss function following the strategy of online-hard-negative-mining for improved prediction. The proposed models are lightweight and can be connected in an end-to-end manner during deployment to automatically identify each product object placed in a rack image. Extensive experiments using Grozi-32k and GP-180 data sets verify the effectiveness of the proposed model.

Keywords: retail stores, faster-RCNN, object localization, ResNet-18, triplet loss, data augmentation, product recognition

Procedia PDF Downloads 156

Authors: A. M. Tiara, Sudipto Chakraborty, S. K. Pal

Abstract:

Impinging jets and their different configurations are important from the viewpoint of the fluid flow characteristics and their influence on heat transfer from metal surfaces due to their complex flow characteristics. Such flow characteristics results in highly variable heat transfer from the surface, resulting in varying cooling rates which affects the mechanical properties including hardness and strength. The overall objective of the current research is to conduct a fundamental investigation of the heat transfer mechanisms for an impinging coolant jet. Numerical simulation of the cooling process gives a detailed analysis of the different parameters involved even though employing Computational Fluid Dynamics (CFD) to simulate the real time process, being a relatively new research area, poses many challenges. The heat transfer mechanism in the current research is actuated by jet cooling. The computational tool used in the ongoing research for simulation of the cooling process is ANSYS Workbench software. The temperature and heat flux distribution along the steel strip with the effect of various flow parameters on the heat transfer rate can be observed in addition to determination of the jet impingement patterns, which is the major aim of the present analysis. Modelling both jet and air atomized cooling techniques using CFD methodology and validating with those obtained experimentally- including trial and error with different models and comparison of cooling rates from both the techniques have been included in this work. Finally some concluding remarks are made that identify some gaps in the available literature that have influenced the path of the current investigation.

Keywords: CFD, heat transfer, impinging jets, numerical simulation

Procedia PDF Downloads 235

Authors: Pooja Verma, Sumana Ghosh

Abstract:

There is a growing need for alternative way of power generation worldwide. The reason can be attributed to limited resources of fossil fuels, environmental pollution, increasing cost of conventional fuels, and lower efficiency of conversion of energy in existing systems. In this context, one of the potential alternatives for power generation is wave energy. However, it is difficult to estimate the amount of electrical energy generation in an irregular sea condition by experiment and or analytical methods. Therefore in this work, a numerical wave tank is developed using the computational fluid dynamics software Open FOAM. In this software a specific utility known as waves2Foam utility is being used to carry out the simulation work. The computational domain is a tank of dimension: 5m*1.5m*1m with a floating object of dimension: 0.5m*0.2m*0.2m. Regular waves are generated at the inlet of the wave tank according to Stokes second order theory. The main objective of the present study is to validate the numerical model against existing experimental data. It shows a good matching with the existing experimental data of floater displacement. Later the model is exploited to estimate energy extraction due to the movement of such a point absorber in real sea conditions. Scale down the wave properties like wave height, wave length, etc. are used as input parameters. Seasonal variations are also considered.

Keywords: OpenFOAM, numerical wave tank, regular waves, floating object, point absorber

Procedia PDF Downloads 352

Authors: Nitin Dewangan, Nitin Kattula, Megha Anawat

Abstract:

Hydraulic reservoir is the key component in the mobile construction vehicles; most of the off-road earth moving construction machinery requires bigger side hydraulic reservoirs. Their reservoir construction is very much non-uniform and designers used such design to utilize the space available under the vehicle. There is no way to find out the space utilization of the reservoir by oil and validity of design except virtual simulation. Computational fluid dynamics (CFD) helps to predict the reservoir space utilization by vortex mapping, path line plots and dwell time prediction to make sure the design is valid and efficient for the vehicle. The dwell time acceptance criteria for effective reservoir design is 15 seconds. The paper will describe the hydraulic reservoir simulation which is carried out using CFD tool acuSolve using automated mesh strategy. The free surface flow and moving reference mesh is used to define the oil flow level inside the reservoir. The first baseline design is not able to meet the acceptance criteria, i.e., dwell time below 15 seconds because the oil entry and exit ports were very close. CFD is used to redefine the port locations for the reservoir so that oil dwell time increases in the reservoir. CFD also proposed baffle design the effective space utilization. The final design proposed through CFD analysis is used for physical validation on the machine.

Keywords: reservoir, turbulence model, transient model, level set, free-surface flow, moving frame of reference

Procedia PDF Downloads 152