Search results for: ab-initio computational method

Authors: Koe Han Beng, Khoo Boo Cheong

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The rising interest of stepped hull design has been led by the demand of more efficient high-speed boat. At the same time, the need of accurate prediction method for stepped planing hull is getting more important. By understanding the flow at high Froude number is the key in designing a practical step hull, the study surrounding stepped hull has been done mainly in the towing tank which is time-consuming and costly for initial design phase. Here the feasibility of predicting hydrodynamics of high-speed planing hull both with and without step using computational fluid dynamics (CFD) with the volume of fluid (VOF) methodology is studied in this work. First the flow around the prismatic body is analyzed, the force generated and its center of pressure are compared with available experimental and empirical data from the literature. The wake behind the transom on the keel line as well as the quarter beam buttock line are then compared with the available data, this is important since the afterbody flow of stepped hull is subjected from the wake of the forebody. Finally the calm water performance prediction of a conventional planing hull and its stepped version is then analyzed. Overset mesh methodology is employed in solving the dynamic equilibrium of the hull. The resistance, trim, and heave are then compared with the experimental data. The resistance is found to be predicted well and the dynamic equilibrium solved by the numerical method is deemed to be acceptable. This means that computational fluid dynamics will be very useful in further study on the complex flow around stepped hull and its potential usage in the design phase.

Keywords: planing hulls, stepped hulls, wake shape, numerical simulation, hydrodynamics

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Authors: Kyu Jin Kim, Byung Kwan Oh, Hyo Seon Park

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The seismic responses-based structural health monitoring system has been performed to reduce seismic damage. The inter-story drift ratio which is the major index of the seismic capacity assessment is employed for estimating the seismic damage of buildings. Meanwhile, seismic response analysis to estimate the structural responses of building demands significantly high computational cost due to increasing number of high-rise and large buildings. To estimate the inter-story drift ratio of buildings from the earthquake efficiently, this paper suggests the estimation method of inter-story drift for buildings using an artificial neural network (ANN). In the method, the radial basis function neural network (RBFNN) is integrated with optimization algorithm to optimize the variable through evolutionary learning that refers to evolutionary radial basis function neural network (ERBFNN). The estimation method estimates the inter-story drift without seismic response analysis when the new earthquakes are subjected to buildings. The effectiveness of the estimation method is verified through a simulation using multi-degree of freedom system.

Keywords: structural health monitoring, inter-story drift ratio, artificial neural network, radial basis function neural network, genetic algorithm

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Authors: H. Kazemi Esfeh, V. Akbari, M. Ehdaei, T. N. G. Borhani, A. Shamiri, M. Najafi

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In an industrial fluidized bed polymerization reactor, particle size distribution (PSD) plays a significant role in the reactor efficiency evaluation. The computational fluid dynamic (CFD) models coupled with population balance equation (CFD-PBM) have been extensively employed to investigate the flow behavior in the poly-disperse multiphase fluidized bed reactors (FBRs) utilizing ANSYS Fluent code. In this study, an existing CFD-PBM/ DQMOM coupled modeling framework has been used to highlight its potential to analyze the industrial-scale gas phase polymerization reactor. The predicted results reveal an acceptable agreement with the observed industrial data in terms of pressure drop and bed height. The simulated results also indicate that the higher particle growth rate can be achieved for bigger particles. Hence, the 2D CFD-PBM/DQMOM coupled model can be used as a reliable tool for analyzing and improving the design and operation of the gas phase polymerization FBRs.

Keywords: computational fluid dynamics, population balance equation, fluidized bed polymerization reactor, direct quadrature method of moments

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Authors: Wang Heng, Zhong Zhaoping, Guo Feihong, Wang Jia, Wang Xiaoyi

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Flow of gas and particles in fluidized beds is complex and chaotic, which is difficult to measure and analyze by experiments. Some bed materials with bad fluidized performance always fluidize with fluidized medium. The material and the fluidized medium are different in many properties such as density, size and shape. These factors make the dynamic process more complex and the experiment research more limited. Numerical simulation is an efficient way to describe the process of gas-solid flow in fluidized bed. One of the most popular numerical simulation methods is CFD-DEM, i.e., computational fluid dynamics-discrete element method. The shapes of particles are always simplified as sphere in most researches. Although sphere-shaped particles make the calculation of particle uncomplicated, the effects of different shapes are disregarded. However, in practical applications, the two-component systems in fluidized bed also contain sphere particles and non-sphere particles. Therefore, it is needed to study the two component flow of sphere particles and non-sphere particles. In this paper, the flows of mixing were simulated as the flow of molding biomass particles and quartz in fluidized bad. The integrated model was built on an Eulerian–Lagrangian approach which was improved to suit the non-sphere particles. The constructed methods of cylinder-shaped particles were different when it came to different numerical methods. Each cylinder-shaped particle was constructed as an agglomerate of fictitious small particles in CFD part, which means the small fictitious particles gathered but not combined with each other. The diameter of a fictitious particle d_fic and its solid volume fraction inside a cylinder-shaped particle α_fic, which is called the fictitious volume fraction, are introduced to modify the drag coefficient β by introducing the volume fraction of the cylinder-shaped particles α_cld and sphere-shaped particles α_sph. In a computational cell, the void ε, can be expressed as ε=1-〖α_cld α〗_fic-α_sph. The Ergun equation and the Wen and Yu equation were used to calculate β. While in DEM method, cylinder-shaped particles were built by multi-sphere method, in which small sphere element merged with each other. Soft sphere model was using to get the connect force between particles. The total connect force of cylinder-shaped particle was calculated as the sum of the small sphere particles’ forces. The model (size=1×0.15×0.032 mm3) contained 420000 sphere-shaped particles (diameter=0.8 mm, density=1350 kg/m3) and 60 cylinder-shaped particles (diameter=10 mm, length=10 mm, density=2650 kg/m3). Each cylinder-shaped particle was constructed by 2072 small sphere-shaped particles (d=0.8 mm) in CFD mesh and 768 sphere-shaped particles (d=3 mm) in DEM mesh. The length of CFD and DEM cells are 1 mm and 2 mm. Superficial gas velocity was changed in different models as 1.0 m/s, 1.5 m/s, 2.0m/s. The results of simulation were compared with the experimental results. The movements of particles were regularly as fountain. The effect of superficial gas velocity on cylinder-shaped particles was stronger than that of sphere-shaped particles. The result proved this present work provided a effective approach to simulation the flow of two component particles.

Keywords: computational fluid dynamics, discrete element method, fluidized bed, multiphase flow

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Authors: Agnieszka S. Dzielendziak, Lindsay-Marie Armstrong, Matthew E. Potter, Robert Raja, Pier J. A. Sazio

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Reducing carbon dioxide, CO₂, is one of the greatest global challenges. Conversion of CO₂ for utilisation across synthetic fuel, pharmaceutical, and agrochemical industries offers a promising option, yet requires significant research to understanding the complex multiscale processes involved. To experimentally understand and optimize such processes at that catalytic sites and exploring the impact of the process at reactor scale, is too expensive. Computational methods offer significant insight and flexibility but require a more detailed multi-scale approach which is a significant challenge in itself. This work introduces a computational approach which incorporates detailed catalytic models, taken from experimental investigations, into a larger-scale computational flow dynamics framework. The reactor-scale species transport approach is modified near the catalytic walls to determine the influence of catalytic clustering regions. This coupling approach enables more accurate modelling of velocity, pressures, temperatures, species concentrations and near-wall surface characteristics which will ultimately enable the impact of overall reactor design on chemical conversion performance.

Keywords: catalysis, CCU, CO₂, multi-scale model

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Authors: Jan-Tore H. Horn, Jørgen Juncher Jensen

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Uncertainties related to fatigue damage estimation of non-linear systems are highly dependent on the tail behaviour and extreme values of the stress range distribution. By using a combination of the First Order Reliability Method (FORM) and Monte Carlo simulations (MCS), the accuracy of the fatigue estimations may be improved for the same computational efforts. The method is applied to a bottom-fixed, monopile-supported large offshore wind turbine, which is a non-linear and dynamically sensitive system. Different curve fitting techniques to the fatigue damage distribution have been used depending on the sea-state dependent response characteristics, and the effect of a bi-linear S-N curve is discussed. Finally, analyses are performed on several environmental conditions to investigate the long-term applicability of this multistep method. Wave loads are calculated using state-of-the-art theory, while wind loads are applied with a simplified model based on rotor thrust coefficients.

Keywords: fatigue damage, FORM, monopile, Monte Carlo, simulation, wind turbine

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Authors: Chen Niu, Xuesong Zhang, Dejiang Shang, Yongwei Liu

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Fishes can secrete high molecular weight fluid on their body skin to enable their rapid movement in the water. In this work, we employ a hybrid method that combines Computational Fluid Dynamics (CFD) and Finite Element Method (FEM) to investigate the effects of different mucus viscosities and injection velocities on fluctuation pressure in the boundary layer and flow-induced structural vibration noise of a flat plate model. To accurately capture the transient flow distribution on the plate surface, we use Large Eddy Simulation (LES) while the mucus inlet is positioned at a sufficient distance from the model to ensure effective coverage. Mucus injection is modeled using the Volume of Fluid (VOF) method for multiphase flow calculations. The results demonstrate that mucus control of pulsating pressure effectively reduces flow-induced structural vibration noise, providing an approach for controlling flow-induced noise in underwater vehicles.

Keywords: mucus, flow control, noise control, flow-induced noise

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Authors: Tomoaki Hashimoto

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Model predictive control is a kind of optimal feedback control in which control performance over a finite future is optimized with a performance index that has a moving initial time and a moving terminal time. This paper examines the stability of model predictive control for linear discrete-time systems with additive stochastic disturbances. A sufficient condition for the stability of the closed-loop system with model predictive control is derived by means of a linear matrix inequality. The objective of this paper is to show the results of computational simulations in order to verify the validity of the obtained stability condition.

Keywords: computational simulations, optimal control, predictive control, stochastic systems, discrete-time systems

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Authors: Yuchen Yang, Zhenming Wang, Jun Zhu, Ning Zhao

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An easy-to-implement and robust finite volume multi-resolution Weighted Essentially Non-Oscillatory (WENO) scheme is proposed on adaptive cartesian grids in this paper. Such a multi-resolution WENO scheme is combined with the ghost cell immersed boundary method (IBM) and wall-function technique to solve Navier-Stokes equations. Unlike the k-exact finite volume WENO schemes which involve large amounts of extra storage, repeatedly solving the matrix generated in a least-square method or the process of calculating optimal linear weights on adaptive cartesian grids, the present methodology only adds very small overhead and can be easily implemented in existing edge-based computational fluid dynamics (CFD) codes with minor modifications. Also, the linear weights of this adaptive finite volume multi-resolution WENO scheme can be any positive numbers on condition that their sum is one. It is a way of bypassing the calculation of the optimal linear weights and such a multi-resolution WENO scheme avoids dealing with the negative linear weights on adaptive cartesian grids. Some benchmark viscous problems are numerical solved to show the efficiency and good performance of this adaptive multi-resolution WENO scheme. Compared with a second-order edge-based method, the presented method can be implemented into an adaptive cartesian grid with slight modification for big Reynolds number problems.

Keywords: adaptive mesh refinement method, finite volume multi-resolution WENO scheme, immersed boundary method, wall-function technique.

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Authors: Chen Bo, Wen Zengping

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Based on the results of previous studies, we focus on the research of real ground motion selection and scaling method for structural performance-based seismic evaluation using nonlinear dynamic analysis. The input of earthquake ground motion should be determined appropriately to make them compatible with the site-specific hazard level considered. Thus, an optimized selection and scaling method are established including the use of not only Monte Carlo simulation method to create the stochastic simulation spectrum considering the multivariate lognormal distribution of target spectrum, but also a spectral shape parameter. Its applications in structural fragility analysis are demonstrated through case studies. Compared to the previous scheme with no consideration of the uncertainty of target spectrum, the method shown here can make sure that the selected records are in good agreement with the median value, standard deviation and spectral correction of the target spectrum, and greatly reveal the uncertainty feature of site-specific hazard level. Meanwhile, it can help improve computational efficiency and matching accuracy. Given the important infection of target spectrum’s uncertainty on structural seismic fragility analysis, this work can provide the reasonable and reliable basis for structural seismic evaluation under scenario earthquake environment.

Keywords: ground motion selection, scaling method, seismic fragility analysis, spectral shape

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Authors: Yayun Hsu, Henry Horng-Shing Lu

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In this paper, a new method is proposed to extending the method of connected component labeling from processing binary images to multi-scale modeling of images. By using the adaptive threshold of multi-scale attributes, this approach minimizes the possibility of missing those important components with weak intensities. In addition, the computational cost of this approach remains similar to that of the typical approach of component labeling. Then, this methodology is applied to grain boundary detection and Drosophila Brain-bow neuron segmentation. These demonstrate the feasibility of the proposed approach in the analysis of challenging microscopy images for scientific discovery.

Keywords: microscopic image processing, scientific data mining, multi-scale modeling, data mining

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Authors: Hongbo Zhang, Xinlu Tang, Jiangwei Li, Chi Yan

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Home zone parking pilot (HPP) is a fast-growing segment in low-speed autonomous driving applications. It requires the car automatically cruise around a parking lot and park itself in a range of up to 100 meters inside a recurrent home/office parking lot, which requires precise parking lot mapping and localization solution. Although Lidar is ideal for SLAM, the car OEMs favor a low-cost fish-eye camera based visual SLAM approach. Recent approaches have employed segmentation models to extract semantic features and improve mapping accuracy, but these AI models are memory unfriendly and computationally expensive, making deploying on embedded ADAS systems difficult. To address this issue, we proposed a new method that utilizes object detection models to extract robust and accurate parking lot features. The proposed method could reduce computational costs while maintaining high accuracy. Once combined with vehicles’ wheel-pulse information, the system could construct maps and locate the vehicle in real-time. This article will discuss in detail (1) the fish-eye based Around View Monitoring (AVM) with transparent chassis images as the inputs, (2) an Object Detection (OD) based feature point extraction algorithm to generate point cloud, (3) a low computational parking lot mapping algorithm and (4) the real-time localization algorithm. At last, we will demonstrate the experiment results with an embedded ADAS system installed on a real car in the underground parking lot.

Keywords: ADAS, home zone parking pilot, object detection, visual SLAM

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Authors: Roderick Melnik, Sanjay Prabhakar

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The relaxed state of graphene nanostructures due to externally applied tensile stress along both the armchair and zigzag directions are analyzed in detail. The results, obtained with the Finite Element Method (FEM), demonstrate that the amplitude of ripple waves in such nanostructures increases with temperature. Details of the multi-scale multi-physics computational procedure developed for this analysis are also provided.

Keywords: nanostructures, modeling, coupled processes, computer-aided design, nanotechnological applications

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Authors: Jingde Li, Hong Hao

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Recent oil and gas accidents have reminded us the severe consequences of gas explosion on structure damage and financial loss. In order to protect the structures and personnel, engineers and researchers have been working on numerous different explosion mitigation methods. Amongst, venting is the most economical approach to mitigate gas explosion overpressure. In this paper, venting is used as the overpressure alleviation method. A theoretical method and a numerical technique are presented to predict the internal and external pressure from vented gas explosion in a large enclosure. Under idealized conditions, a number of experiments are used to calibrate the accuracy of the theoretically calculated data. A good agreement between the theoretical results and experimental data is seen. However, for realistic scenarios, the theoretical method over-estimates internal pressures and is incapable of predicting external pressures. Therefore, a CFD simulation procedure is proposed in this study to estimate both the internal and external overpressure from a large-scale vented explosion. Satisfactory agreement between CFD simulation results and experimental data is achieved.

Keywords: vented gas explosion, internal pressure, external pressure, CFD simulation, FLACS, ANSYS Fluent

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Authors: Sina Saadati

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Multiprocessors Systems-On-Chips (MPSOCs) are used widely on modern computers to execute sophisticated software and applications. These systems include different processors for distinct aims. Most of the proposed task schedulers attempt to improve energy consumption. In some schedulers, the processor's temperature is considered to increase the system's reliability and performance. In this research, we have proposed a new method for thermal-aware task scheduling which is based on an artificial neural network (ANN). This method enables us to consider a variety of factors in the scheduling process. Some factors like ambient temperature, season (which is important for some embedded systems), speed of the processor, computing type of tasks and have a complex relationship with the final temperature of the system. This Issue can be solved using a machine learning algorithm. Another point is that our solution makes the system intelligent So that It can be adaptive. We have also shown that the computational complexity of the proposed method is cheap. As a consequence, It is also suitable for battery-powered systems.

Keywords: task scheduling, MOSOC, artificial neural network, machine learning, architecture of computers, artificial intelligence

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Authors: Bin Liu

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Prokaryotic promoter, consisted of two short DNA sequences located at in -35 and -10 positions, is responsible for controlling the initiation and expression of gene expression. Different types of promoters have different functions, and their consensus sequences are similar. In addition, their consensus sequences may be different for the same type of promoter, which poses difficulties for promoter identification. Unfortunately, all existing computational methods treat promoter identification as a binary classification task and can only identify whether a query sequence belongs to a specific promoter type. It is desired to develop computational methods for effectively identifying promoters and their types. Here, a two-layer predictor is proposed to try to deal with the problem. The first layer is designed to predict whether a given sequence is a promoter and the second layer predicts the type of promoter that is judged as a promoter. Meanwhile, we also analyze the importance of feature and sequence conversation in two aspects: promoter identification and promoter type identification. To the best knowledge of ours, it is the first computational predictor to detect promoters and their types.

Keywords: promoter, promoter type, random forest, sequence information

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Authors: Kamal Upadhyay, Zhou Hua, Yu Rui

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This paper aims to improve the streamline linked with the flow field and cavitation on the valve sleeve. We observed that local pressure fluctuation produces a low-pressure zone, central to the formation of vapor volume fraction within the valve chamber led to air-bubbles (or cavities). Thus, it allows simultaneously to a severe negative impact on the inner surface and lifespan of the valve sleeves. Cavitation reduction is a vitally important issue to pressure control valves. The optimization of the flow field is proposed in this paper to reduce the cavitation of valve sleeves. In this method, the inner wall of the valve sleeve is changed from a cylindrical surface to the conical surface, leading to the decline of the fluid flow velocity and the rise of the outlet pressure. Besides, the streamline is distributed inside the sleeve uniformly. Thus, the bubble generation is lessened. The fluid models are built and analysis of flow field distribution, pressure, vapor volume and velocity was carried out using computational fluid dynamics (CFD) and numerical technique. The results indicate that this structure can suppress the cavitation of valve sleeves effectively.

Keywords: streamline, cavitation, optimization, computational fluid dynamics

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Authors: Xiaohua Zhu, Lingling Ma, Yongguang Zhao

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Leaf Area Index (LAI) is a key structural characteristic of crops and plays a significant role in precision agricultural management and farmland ecosystem modeling. However, LAI retrieved from different resolution data contain a scaling bias due to the spatial heterogeneity and model non-linearity, that is, there is scale effect during multi-scale LAI estimate. In this article, a typical farmland in semi-arid regions of Chinese Inner Mongolia is taken as the study area, based on the combination of PROSPECT model and SAIL model, a multiple dimensional Look-Up-Table (LUT) is generated for multiple crops LAI estimation from unmanned aerial vehicle (UAV) hyperspectral data. Based on Taylor expansion method and computational geometry model, a scale transfer model considering both difference between inter- and intra-class is constructed for scale effect analysis of LAI inversion over inhomogeneous surface. The results indicate that, (1) the LUT method based on classification and parameter sensitive analysis is useful for LAI retrieval of corn, potato, sunflower and melon on the typical farmland, with correlation coefficient R2 of 0.82 and root mean square error RMSE of 0.43m2/m-2. (2) The scale effect of LAI is becoming obvious with the decrease of image resolution, and maximum scale bias is more than 45%. (3) The scale effect of inter-classes is higher than that of intra-class, which can be corrected efficiently by the scale transfer model established based Taylor expansion and Computational geometry. After corrected, the maximum scale bias can be reduced to 1.2%.

Keywords: leaf area index (LAI), scale effect, UAV-based hyperspectral data, look-up-table (LUT), remote sensing

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Authors: Vineeth Siripuram, Abhineet Nigam

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A bioreactor is an engineered system that supports a biologically active environment. Along the years, the advancements in bioreactors have been widely accepted all over the world for varied applications ranging from sewage treatment to tissue cloning. Driven by tissue and organ shortage, tissue engineering has emerged as an alternative to transplantation for the reconstruction of lost or damaged organs. In this study, Computational fluid dynamics (CFD) has been used to model porous medium flow in scaffolds (taken from the literature) with different flow patterns. A detailed analysis of different scaffold geometries and their influence on cell deposition in the perfusion system is been carried out using Computational fluid dynamics (CFD). Considering the fact that, the scaffold should mimic the organs or tissues structures in a three-dimensional manner, certain assumptions were made accordingly. The research on scaffolds has been extensively carried out in different bioreactors. However, there has been less focus on the morphology of the scaffolds and the flow patterns in which the perfusion system is laid upon. The objective of this paper is to employ a computational approach using CFD simulation to determine the optimal morphology and the anisotropic measurements of the various samples of scaffolds. Using predictive computational modelling approach, variables which exert dominant effects on the cell deposition within the scaffold were prioritised and corresponding changes in morphology of scaffold and flow patterns in the perfusion systems are made. A Eulerian approach was carried on in multiple CFD simulations, and it is observed that the morphological and topological changes in the scaffold perfusion system are of great importance in the commercial applications of scaffolds.

Keywords: cell seeding, CFD, flow patterns, modelling, perfusion systems, scaffold

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Authors: A. Selmi

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Free vibration analysis of homogenous and axially functionally graded simply supported beams within the context of Euler-Bernoulli beam theory is presented in this paper. The material properties of the beams are assumed to obey the linear law distribution. The effective elastic modulus of the composite was predicted by using the rule of mixture. Here, the complexities which appear in solving differential equation of transverse vibration of composite beams which limit the analytical solution to some special cases are overcome using a relatively new approach called the Differential Transformation Method. This technique is applied for solving differential equation of transverse vibration of axially functionally graded beams. Natural frequencies and corresponding normalized mode shapes are calculated for different Young’s modulus ratios. MATLAB code is designed to solve the transformed differential equation of the beam. Comparison of the present results with the exact solutions proves the effectiveness, the accuracy, the simplicity, and computational stability of the differential transformation method. The effect of the Young’s modulus ratio on the normalized natural frequencies and mode shapes is found to be very important.

Keywords: differential transformation method, functionally graded material, mode shape, natural frequency

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Authors: M. Nakisa, A. Maimun, Yasser M. Ahmed, F. Behrouzi, A. Tarmizi

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The practical application of the Computational Fluid Dynamics (CFD), for predicting the flow pattern around Multipurpose Amphibious Vehicle (MAV) hull has made much progress over the last decade. Today, several of the CFD tools play an important role in the land and water going vehicle hull form design. CFD has been used for analysis of MAV hull resistance, sea-keeping, maneuvering and investigating its variation when changing the hull form due to varying its parameters, which represents a very important task in the principal and final design stages. Resistance analysis based on CFD (Computational Fluid Dynamics) simulation has become a decisive factor in the development of new, economically efficient and environmentally friendly hull forms. Three-dimensional finite volume method (FVM) based on Reynolds Averaged Navier-Stokes equations (RANS) has been used to simulate incompressible flow around three types of MAV hull bow models in steady-state condition. Finally, the flow structure and streamlines, friction and pressure resistance and velocity contours of each type of hull bow will be compared and discussed.

Keywords: RANS simulation, multipurpose amphibious vehicle, viscous flow structure, mechatronic

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Authors: Iannick Gagnon, Alain April

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The performance of a metaheuristic on a given problem class depends on the class itself and the choice of parameters. Parameter tuning is the most time-consuming phase of the optimization process after the main calculations and it often nullifies the speed advantage of metaheuristics over traditional optimization algorithms. Several off-the-shelf parameter tuning algorithms are available, but when the objective function is expensive to evaluate, these can be prohibitively expensive to use. This paper presents a surrogate-like method for finding adequate parameters using fitness landscape analysis on simple benchmark functions and real-world objective functions. The result is a simple compound similarity metric based on the empirical correlation coefficient and a measure of convexity. It is then used to find the best benchmark functions to serve as surrogates. The near-optimal parameter set is then found using fractional factorial design. The real-world problem of NACA airfoil lift coefficient maximization is used as a preliminary proof of concept. The overall aim of this research is to reduce the computational overhead of metaheuristics parameterization.

Keywords: metaheuristics, stochastic optimization, particle swarm optimization, exploratory landscape analysis

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Authors: Driss Kettani

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In this paper, we shed light on “Digital Divide 2.0,” which we see as COVID-19’s Version of the Digital Divide! We believe that “Fighting” against Digital Divide 2.0 necessitates for a Country to be seriously advanced in the Global Digital Transformation that is, naturally, a complex, delicate, costly and long-term Process. We build an argument supporting our assumption and, from there, we present the foundations of a computational framework to guide and streamline Digital Transformation at all levels.

Keywords: digital divide 2.0, digital transformation, ICTs for development, computational outcomes assessment

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Authors: Gajanan M. Sonwane

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The computational studies on 2-phenazinamines with their protein targets have been carried out to design compounds with potential anticancer activity. This strategy of designing compounds possessing selectivity over specific tyrosine kinase has been achieved through G-QSAR and molecular docking studies. The objective of this research has been to design newer 2-phenazinamine derivatives as Bcr-Abl tyrosine kinase inhibitors by G-QSAR, molecular docking studies followed by wet-lab studies along with evaluation of their anticancer potential. Computational chemistry was done by using VLife MDS 4.3 and Autodock 4.2 followed by wet-lab experiments for synthesizing 2-phenazinamine derivatives. The chemical structures of ligands in 2D were drawn by employing Chemdraw 2D Ultra 8.0 and were converted into 3D. These were optimized by using a semi-empirical method called MOPAC. The protein structure was retrieved from RCSC protein data bank as a PDB file. The binding interactions of protein and ligands were done by using PYMOL. The molecular properties of the designed compounds were predicted in silico by using Osiris property explorer. The parent compound 2-phenazinamine was synthesized by reduction of 2, 4-dinitro-N-phenyl-benzenamine in the presence of tin chloride followed by cyclization in the presence of nitrobenzene and magnesium sulfate. The derivatization at the amino function of 2-phenazinamine was performed by treating parent compound with various aldehydes in the presence of dicyclohexylcarbodiimide (DCC) and urea to afford 2-(2-chlorophenyl)-3-(phenazine-2-yl) thiazolidine-4-one. Synthesized 39 novel derivatives of 2-phenazinamine and performed antioxidant activity, anti antiproliferative on the bulb of onion and anticancer activity on cell line showing significant competition with marked blockbuster drug imatinib.

Keywords: computer-aided drug design, tyrosin kinases, anticancer, docking

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Authors: O. Acan, Y. Keskin

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In this study, we will carry out a comparative study between the reduced differential transform method, the adomian decomposition method, the variational iteration method and the homotopy analysis method. These methods are used in many fields of engineering. This is been achieved by handling a kind of 2-Dimensional and forth-order partial differential equations called the Kuramoto–Sivashinsky equations. Three numerical examples have also been carried out to validate and demonstrate efficiency of the four methods. Furthermost, it is shown that the reduced differential transform method has advantage over other methods. This method is very effective and simple and could be applied for nonlinear problems which used in engineering.

Keywords: reduced differential transform method, adomian decomposition method, variational iteration method, homotopy analysis method

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Authors: S. Chandrasekaran, S. Nandita, M. Shivathmika, Srikrishnan Shivakumar

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The objective of the research work is to analyze the computational chemical-composition of carbohydrates in the context of healthcare informatics. The computation involves the representation of complex chemical molecular structure of carbohydrate using graph theory and in a deployable Chemical Markup Language (CML). The parallel molecular structure of the chemical molecules with or without other adulterants for the sake of business profit can be analyzed in terms of robustness and derivatization measures. The rural healthcare program should create awareness in malnutrition to reduce ill-effect of decomposition and help the consumers to know the level of such energy storage mixtures in a quantitative way. The earlier works were based on the empirical and wet data which can vary from time to time but cannot be made to reuse the results of mining. The work is carried out on the quantitative computational chemistry on carbohydrates to provide a safe and secure right to food act and its regulations.

Keywords: carbohydrates, chemical-composition, chemical markup, robustness, food safety

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Authors: Jaroslav Krutil, František Pochylý, Simona Fialová, Vladimír Habán

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A mathematical model of the additional effects of the liquid in the hydrodynamic gap is presented in the paper. An in-compressible viscous fluid is considered. Based on computational modeling are determined the matrices of mass, stiffness and damping. The mathematical model is experimentally verified.

Keywords: computational modeling, mathematical model, hydrodynamic gap, matrices of mass, stiffness and damping

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Authors: Teewin Plangsrinont, Wasawat Nakkiew

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In this study, computational fluid dynamics (CFD) was utilized to simulate and predict the path of water from water soot blower through an ambient flow field in 300-megawatt tangentially burned pulverized coal boiler that utilizes a water soot blower as a cleaning device. To predict the position of the impact of water on the opposite side of the water soot blower under identical conditions, the nozzle size and water flow rate were fixed in this investigation. The simulation findings demonstrated a high degree of accuracy in predicting the direction of water flow to the boiler's water wall tube, which was validated by comparison to experimental data. Results show maximum deviation value of the water jet trajectory is 10.2 percent.

Keywords: computational fluid dynamics, tangentially fired boiler, thermal power plant, water soot blower

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Authors: Mengke Zhan, Cheng-Gang Xie, Jian-Jun Shu

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A venturi flowmeter is a common device used in multiphase flow rate measurement in the upstream oil and gas industry. Having a robust computational model for multiphase flow in a venturi is desirable for understanding the gas-liquid and fluid-pipe interactions and predicting pressure and phase distributions under various flow conditions. A steady Eulerian-Eulerian framework is used to simulate upward gas-liquid flow in a vertical venturi. The simulation results are compared with experimental measurements of venturi differential pressure and chord-averaged gas holdup in the venturi throat section. The choice of turbulence model is nontrivial in the multiphase flow modelling in a venturi. The performance cross-comparison of the k-ϵ model, Reynolds stress model (RSM) and shear-stress transport (SST) k-ω turbulence model is made in the study. In terms of accuracy and computational cost, the SST k-ω turbulence model is observed to be the most efficient.

Keywords: computational fluid dynamics (CFD), gas-liquid flow, turbulence modelling, venturi

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Authors: Ugo Galvanetto, Pirto G. Pavan, Mirco Zaccariotto

Abstract:

The discipline of Computer-integrated surgery (CIS) will provide equipment able to improve the efficiency of healthcare systems and, which is more important, clinical results. Surgeons and machines will cooperate in new ways that will extend surgeons’ ability to train, plan and carry out surgery. Patient specific CIS of the brain requires several steps: 1 - Fast generation of brain models. Based on image recognition of MR images and equipped with artificial intelligence, image recognition techniques should differentiate among all brain tissues and segment them. After that, automatic mesh generation should create the mathematical model of the brain in which the various tissues (white matter, grey matter, cerebrospinal fluid …) are clearly located in the correct positions. 2 – Reliable and fast simulation of the surgical process. Computational mechanics will be the crucial aspect of the entire procedure. New algorithms will be used to simulate the mechanical behaviour of cutting through cerebral tissues. 3 – Real time provision of visual and haptic feedback A sophisticated human-machine interface based on ergonomics and psychology will provide the feedback to the surgeon. The present work will address in particular point 2. Modelling the cutting of soft tissue in a structure as complex as the human brain is an extremely challenging problem in computational mechanics. The finite element method (FEM), that accurately represents complex geometries and accounts for material and geometrical nonlinearities, is the most used computational tool to simulate the mechanical response of soft tissues. However, the main drawback of FEM lies in the mechanics theory on which it is based, classical continuum Mechanics, which assumes matter is a continuum with no discontinuity. FEM must resort to complex tools such as pre-defined cohesive zones, external phase-field variables, and demanding remeshing techniques to include discontinuities. However, all approaches to equip FEM computational methods with the capability to describe material separation, such as interface elements with cohesive zone models, X-FEM, element erosion, phase-field, have some drawbacks that make them unsuitable for surgery simulation. Interface elements require a-priori knowledge of crack paths. The use of XFEM in 3D is cumbersome. Element erosion does not conserve mass. The Phase Field approach adopts a diffusive crack model instead of describing true tissue separation typical of surgical procedures. Modelling discontinuities, so difficult when using computational approaches based on classical continuum Mechanics, is instead easy for novel computational methods based on Peridynamics (PD). PD is a non-local theory of mechanics formulated with no use of spatial derivatives. Its governing equations are valid at points or surfaces of discontinuity, and it is, therefore especially suited to describe crack propagation and fragmentation problems. Moreover, PD does not require any criterium to decide the direction of crack propagation or the conditions for crack branching or coalescence; in the PD-based computational methods, cracks develop spontaneously in the way which is the most convenient from an energy point of view. Therefore, in PD computational methods, crack propagation in 3D is as easy as it is in 2D, with a remarkable advantage with respect to all other computational techniques.

Keywords: computational mechanics, peridynamics, finite element, biomechanics

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