Search results for: flow simulations in polymers

Authors: Aidan J. Bowes, Reaz Hasan

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The automotive industry is continually aiming to develop the aerodynamics of car body design. This may be for a variety of beneficial reasons such as to increase speed or fuel efficiency by reducing drag. However recently there has been a greater amount of focus on wind noise produced while driving. Designers in this industry seek a combination of both simplicity of approach and overall effectiveness. This combined with the growing availability of commercial CFD (Computational Fluid Dynamics) packages is likely to lead to an increase in the use of RANS (Reynolds Averaged Navier-Stokes) based CFD methods. This is due to these methods often being simpler than other CFD methods, having a lower demand on time and computing power. In this investigation the effectiveness of turbulent flow and acoustic noise prediction using RANS based methods has been assessed for different wing mirror geometries. Three different RANS based models were used, standard k-ε, realizable k-ε and k-ω SST. The merits and limitations of these methods are then discussed, by comparing with both experimental and numerical results found in literature. In general, flow prediction is fairly comparable to more complex LES (Large Eddy Simulation) based methods; in particular for the k-ω SST model. However acoustic noise prediction still leaves opportunities for more improvement using RANS based methods.

Keywords: acoustics, aerodynamics, RANS models, turbulent flow

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Authors: Sumei Cai, Hong Li

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Either during water or gas injection into reservoir, in order to understand the areal flow pressure distribution underground, associated bounding deformation is prevalently monitored by ground or downhole tiltmeters. In this paper, an inverse solution to elastic response of far field displacements induced by reservoir pressure change due to flow injection was studied. Furthermore, the fundamental theory on inverse solution to elastic problem as well as its spatial smoothing approach is presented. Taking advantage of source code development based on Boundary Element Method, numerical analysis on the monitoring data of ground surface displacements to further understand the behavior of reservoir process was developed. Numerical examples were also conducted to verify the effectiveness.

Keywords: remote displacement, inverse problem, boundary element method, BEM, reservoir process

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Authors: Balraju Vadlakonda, Narasimha Mangadoddy

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The hydrodynamic behavior in a laboratory column flotation was analyzed using particle image velocimetry. For complete characterization of column flotation, it is necessary to determine the flow velocity induced by bubbles in the liquid phase, the bubble velocity and bubble characteristics:diameter,shape and bubble size distribution. An experimental procedure for analyzing simultaneous, phase-separated velocity measurements in two-phase flows was introduced. The non-invasive PIV technique has used to quantify the instantaneous flow field, as well as the time averaged flow patterns in selected planes of the column. Using the novel particle velocimetry (PIV) technique by the combination of fluorescent tracer particles, shadowgraphy and digital phase separation with masking technique measured the bubble velocity as well as the Reynolds stresses in the column. Axial and radial mean velocities as well as fluctuating components were determined for both phases by averaging the sufficient number of double images. Bubble size distribution was cross validated with high speed video camera. Average turbulent kinetic energy of bubble were analyzed. Different air flow rates were considered in the experiments.

Keywords: particle image velocimetry (PIV), bubble velocity, bubble diameter, turbulent kinetic energy

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Authors: Mabrouka Morri, Amel Soualmia, Philippe Belleudy

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Vegetation affects the mean and turbulent flow structure. It may increase flood risks and sediment transport. Therefore, it is important to develop analytical approaches for the bed shear stress on vegetated bed, to predict resistance caused by vegetation. In the recent years, experimental and numerical models have both been developed to model the effects of submerged vegetation on open-channel flow. In this paper, different analytic models are compared and tested using the criteria of deviation, to explore their capacity for predicting the mean velocity and select the suitable one that will be applied in real case of rivers. The comparison between the measured data in vegetated flume and simulated mean velocities indicated, a good performance, in the case of rigid vegetation, whereas, Huthoff model shows the best agreement with a high coefficient of determination (R2=80%) and the smallest error in the prediction of the average velocities.

Keywords: analytic models, comparison, mean velocity, vegetation

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Authors: Helen S. Ghali, Engy Serag, A. Samer Ezeldin

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In many countries, the construction industry relies heavily on outsourcing models in executing their projects and expanding their businesses to fit in the diverse market. Such extensive integration of subcontractors is becoming an influential factor in contractor’s cash flow management. Accordingly, subcontractors’ financial terms are important phenomena and pivotal components for the well-being of the contractor’s cash flow. The aim of this research is to study the contractor’s cash flow with respect to the owner and subcontractor’s payment management plans, considering variable advance payment, payment frequency, and lag and retention policies. The model is developed to provide contractors with a decision support tool that can assist in selecting the optimum subcontracting plan to minimize the contractor’s financing limits and optimize the profit values. The model is built using Microsoft Excel VBA coding, and the genetic algorithm is utilized as the optimization tool. Three objective functions are investigated, which are minimizing the highest negative overdraft value, minimizing the net present worth of overdraft, and maximizing the project net profit. The model is validated on a full-scale project which includes both self-performed and subcontracted work packages. The results show potential outputs in optimizing the contractor’s negative cash flow values and, in the meantime, assisting contractors in selecting suitable subcontractors to achieve the objective function.

Keywords: cash flow optimization, payment plan, procurement management, subcontracting plan

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Authors: Wenfeng Xie

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Bulk/hull cavitation evolution induced by an underwater explosion (UNDEX) near a free surface (bulk) or a deformable structure (hull) is numerically investigated using a multiphase compressible fluid solver coupled with a one-fluid cavitation model. A series of two-dimensional computations is conducted with varying material elasticity and surface curvature. Results suggest that material elasticity and surface curvature influence the peak pressures generated from UNDEX shock and cavitation collapse, as well as the bulk/hull cavitation regions near the surface. Results also show that such effects can be different for bulk cavitation generated from UNDEX-free surface interaction and for hull cavitation generated from UNDEX-structure interaction. More importantly, results demonstrate that shock wave focusing caused by a concave solid surface can lead to a larger cavitation region and thus intensify the cavitation reload. The findings can be linked to the strength and the direction of reflected waves from the structural surface and reflected waves from the expanding bubble surface, which are functions of material elasticity and surface curvature. Shockwave focusing effects are also observed for axisymmetric simulations, but the strength of the pressure contours for the axisymmetric simulations is less than those for the 2D simulations due to the difference between the initial shock energy. The current method is limited to two-dimensional or axisymmetric applications. Moreover, the thermal effects are neglected and the liquid is not allowed to sustain tension in the cavitation model.

Keywords: cavitation, UNDEX, fluid-structure interaction, multiphase

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Authors: Mohammadreza Nezamirad, Azadeh Yazdi, Sepideh Amirahmadian, Nasim Sabetpour, Amirmasoud Hamedi

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In this study, the Reynolds-Stress-Navier-Stokes framework is utilized to investigate the flow inside the diesel injector nozzle. The flow is assumed to be multiphase as the formation of vapor by pressure drop is visualized. For pressure and velocity linkage, the coupled algorithm is used. Since the cavitation phenomenon inherently is unsteady, the quasi-steady approach is utilized for saving time and resources in the current study. Schnerr-Sauer cavitation model is used, which was capable of predicting flow behavior both at the initial and final steps of the cavitation process. Two different turbulent models were used in this study to clarify which one is more capable in predicting cavitation inception and super-cavitation. It was found that K-ε was more compatible with the Shnerr-Sauer cavitation model; therefore, the mentioned model is used for the rest of this study.

Keywords: CFD, RANS, cavitation, fuel, injector

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Authors: Chiu-Neng Su, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang

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In lithium-ion batteries (LIBs) the solid–electrolyte interphase (SEI) layer, which forms on the anode surface, plays a crucial role in stabilizing battery performance. Over the past two decades, efforts to enhance LIB electrolytes have primarily focused on refining the quality of SEI components. Despite these endeavors, several observed phenomena remain inadequately improved the SEI layer. Consequently, there has been a significant surge in research interest regarding the behavior of electrolyte solvation structures to elucidate improvements in battery performance. Thus, in this study, we aimed to explore the solvation structures of LiPF₆ in a mixture of organic solvents, tetrahydrofuran (THF) and 2-methyl-tetrahydrofuran (MTHF) using ab-initio molecular dynamics (AIMD) simulations. Our work investigated the solvation structure of electrolytes with different salt concentrations: low-concentration electrolyte (1.0M LiPF6 in 1:1v/v mixture of THF and MTHF), and high-concentration electrolyte (2.0M LiPF₆ in 1:1v/v mixture of THF and MTHF) and compared them with that of conventional electrolyte (1.0M LiPF₆ in 1:1v/v mixture of ethylene carbonate (EC) and dimethyl carbonate (DMC)). Furthermore, the reduction stability of Li+ solvation structures in these electrolyte systems are investigated. It is found that the first solvation shell of Li+ primary consists of THF. We also analyzed the molecular orbital energy levels to understand the reducing stability of these solvents. Compared with the solvation sheath of commercial electrolyte, the THF/MTHF-containing electrolytes have a higher lowest unoccupied molecular orbital (LUMO) energy level, resulting in improved reduction and interface stability. It has been shown that Li-Al alloy can significantly improve cycle life and promote the formation of a dense SEI layer. Therefore, this study aims to construct the solvation structures obtained from calculations of the pure electrolyte system on the surface of Al-Li alloy. Additionally, AIMD simulations will be conducted to investigate chemical reactions at the interface. This investigation aims to elucidate the composition of the SEI layer formed. Furthermore, Bader charges are used to determine the origin and flow of electrons, thereby revealing the sequence of reduction reactions for generating SEI layers.

Keywords: lithium, aluminum, alloy, battery, solvation structure

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

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We present a theoretical study of the structural, elastic and thermodynamic properties of the zinc-blende AlBi for a wide temperature range. The simulation calculation is performed in the framework of the molecular dynamics method using the three-body Tersoff potential which reproduces provide, with reasonable accuracy, the lattice constants and elastic constants. Our results for the lattice constant, the bulk modulus and cohesive energy are in good agreement with other theoretical available works. Other thermodynamic properties such as the specific heat and the lattice thermal expansion can also be predicted. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

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

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Authors: Isadora Bugarin, Taygoara F. de Oliveira

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Binary fluids and emulsions, in general, are present in a vast range of industrial, medical, and scientific applications, showing complex behaviors responsible for defining the flow dynamics and the system operation. However, the literature describing those highlighted fluids in non-isothermal models is currently still limited. The present work brings a detailed investigation on droplet migration due to natural convection in square enclosure, aiming to clarify the effects of drop viscosity on the flow dynamics by showing how distinct viscosity ratios (droplet/ambient fluid) influence the drop motion and the final movement pattern kept on stationary regimes. The analysis was taken by observing distinct combinations of Rayleigh number, drop initial position, and viscosity ratios. The Navier-Stokes and Energy equations were solved considering the Boussinesq approximation in a laminar flow using the finite differences method combined with the Level Set method for binary flow solution. Previous results collected by the authors showed that the Rayleigh number and the drop initial position affect drastically the motion pattern of the droplet. For Ra ≥ 10⁴, two very marked behaviors were observed accordingly with the initial position: the drop can travel either a helical path towards the center or a cyclic circular path resulting in a closed cycle on the stationary regime. The variation of viscosity ratio showed a significant alteration of pattern, exposing a large influence on the droplet path, capable of modifying the flow’s behavior. Analyses on viscosity effects on the flow’s unsteady Nusselt number were also performed. Among the relevant contributions proposed in this work is the potential use of the flow initial conditions as a mechanism to control the droplet migration inside the enclosure.

Keywords: binary fluids, droplet motion, level set method, natural convection, viscosity

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Authors: A. A. Purohit, A. Basu, K. A. Chavan, M. D. Kudale

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Many estuarine harbours in the world are facing the problem of siltation in docks, channel entrances, etc. The harbours in India are not an exception and require maintenance dredging to achieve navigable depths for keeping them operable. Hence, dredging is inevitable and is a costly affair. The heavy siltation in docks in well mixed tide dominated estuaries is mainly due to settlement of cohesive sediments in suspension. As such there is a need to have a permanent solution for minimising the siltation in such docks to alter the hydrodynamic flow field responsible for siltation by constructing structures outside the dock. One of such docks on the west coast of India, wherein siltation of about 2.5-3 m/annum prevails, was considered to understand the hydrodynamic flow field responsible for siltation. The dock is situated in such a region where macro type of semi-diurnal tide (range of about 5m) prevails. In order to change the flow field responsible for siltation inside the dock, suitability of Current Deflecting Wall (CDW) outside the dock was studied, which will minimise the sediment exchange rate and siltation in the dock. The well calibrated physical tidal model was used to understand the flow field during various phases of tide for the existing dock in Mumbai harbour. At the harbour entrance where the tidal flux exchanges in/out of the dock, measurements on water level and current were made to estimate the sediment transport capacity. The distorted scaled model (1:400 (H) & 1:80 (V)) of Mumbai area was used to study the tidal flow phenomenon, wherein tides are generated by automatic tide generator. Hydraulic model studies carried out under the existing condition (without CDW) reveal that, during initial hours of flood tide, flow hugs the docks breakwater and part of flow which enters the dock forms number of eddies of varying sizes inside the basin, while remaining part of flow bypasses the entrance of dock. During ebb, flow direction reverses, and part of the flow re-enters the dock from outside and creates eddies at its entrance. These eddies do not allow water/sediment-mass to come out and result in settlement of sediments in dock both due to eddies and more retention of sediment. At latter hours, current strength outside the dock entrance reduces and allows the water-mass of dock to come out. In order to improve flow field inside the dockyard, two CDWs of length 300 m and 40 m were proposed outside the dock breakwater and inline to Pier-wall at dock entrance. Model studies reveal that, during flood, major flow gets deflected away from the entrance and no eddies are formed inside the dock, while during ebb flow does not re-enter the dock, and sediment flux immediately starts emptying it during initial hours of ebb. This reduces not only the entry of sediment in dock by about 40% but also the deposition by about 42% due to less retention. Thus, CDW is a promising solution to significantly reduce siltation in dock.

Keywords: current deflecting wall, eddies, hydraulic model, macro tide, siltation

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Authors: Sumay Bhojwani, Ashutosh Chandra, Mamita Devaburman, Akriti Bhogal

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This article uses the Material flow analysis for estimating e-wastes in the Delhi/NCR region. The Material flow analysis is based on sales data obtained from various sources. Much of the data available for the sales is unreliable because of the existence of a huge informal sector. The informal sector in India accounts for more than 90%. Therefore, the scope of this study is only limited to the formal one. Also, for projection of the sales data till 2030, we have used regression (linear) to avoid complexity. The actual sales in the years following 2015 may vary non-linearly but we have assumed a basic linear relation. The purpose of this study was to know an approximate quantity of desktop e-wastes that we will have by the year 2030 so that we start preparing ourselves for the ineluctable investment in the treatment of these ever-rising e-wastes. The results of this study can be used to install a treatment plant for e-wastes in Delhi.

Keywords: e-wastes, Delhi, desktops, estimation

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Authors: Samadhan S. Nagane, Sachin S. Kuhire, Prakash P. Wadgaonkar

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Lignocellulose-derived chemicals such as furfural, furandicarboxylic acid, syringol, guaiacol, etc are highly attractive as sustainable alternatives to petrochemicals for the synthesis of monomers and polymers. We wish to report herein the facile synthesis of fully bio-based bisphenols containing pendant furyl group by base-catalyzed condensation of furfural with guaiacol. Bisphenols possessing pendant furyl group represent valuable monomers for the synthesis of a range of polymers which include epoxy resins, polyesters, polycarbonates, poly(aryl ether)s, etc. Several new homo/co-poly(arylene ether sulfone)s have been prepared by the reaction of 4,4(-fluorodiphenyl sulfone (FDS) with 4,4'-(furan-2-ylmethylene)bis(2-methoxyphenol) (BPF) and 4,4(-isopropylidenediphenol (BPA) using different molar ratios of bisphenols. Poly(arylene ether sulfone)s showed inherent viscosities in the range 0.92-1.47 dLg-1 and number average molecular weights (Mn), obtained from gel permeation chromatography (GPC), were in the range 91,300 – 1,31,000. Poly(arylene ether sulfone)s could be cast into tough, transparent and flexible films from chloroform solutions. X-Ray diffraction studies indicated amorphous nature of poly(arylene ether sulfone)s. Poly(arylene ether sulfone)s showed Tg values in the range 179-191 oC. Additionally, the pendant furyl groups in poly(arylene ether sulfone)s provide reactive sites for chemical modifications and cross-linking via Diels-Alder reaction with maleimides and bismaleimides, respectively.

Keywords: bio-based, bisphenols, Diels-Alder reaction, poly(arylene ether sulfone)s

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Authors: Jin-Hong Kim

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Roles of the vegetation to mitigate the erosion of the stream bed or to facilitate the deposition of the fine sediments by the species of the aquatic plants were presented. Field investigation on the estimation of the change of the bed level and the estimation of the flow characteristics were performed. The results showed that Phragmites japonica has the mitigation function of 0.3m-0.4m of the erosion in the range of higher than 1.0m/s of flow velocity at the vegetated region. Phragmites communis has the mitigation function of 0.2m-0.3m of the erosion in the range of higher than 0.7m/s of flow velocity at the vegetated region. Salix gracilistyla has greater role than Phragmites japonica and Phragmites communis to sustain the stable channel. It has the mitigation function of 0.4m-0.5m of the erosion in the range of higher than 1.4m/s of flow velocity. Miscanthus sacchariflorus has a weak role compared with that of Phragmites japonica and Salix gracilistyla, but it has still function for sustaining the stable bed. From these results, the vegetation has effective roles to mitigate the erosion or to facilitate the deposition of the stream bed.

Keywords: aquatic plants, Phragmites japonica, Phragmites communis, Salix gracilistyla

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Authors: Mahtsente Tadese, Lalit Kumar, Richard Koech

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The aim of this study was to project and analyze climate change in the Awash River Basin (ARB) using bias-corrected Global and Regional Climate Model simulations. The analysis included a baseline period from 1986-2005 and two future scenarios (the 2050s and 2070s) under two representative concentration pathways (RCP4.5 and RCP8.5). Bias correction methods were evaluated using graphical and statistical methods. Following the evaluation of bias correction methods, the Distribution Mapping (DM) and Power Transformation (PT) were used for temperature and precipitation projection, respectively. The 2050s and 2070s RCP4 simulations showed an increase in precipitation during half of the months with 32 and 10%, respectively. Moreover, the 2050s and 2070s RCP8.5 simulation indicated a decrease in precipitation with 18 and 26%, respectively. The 2050s and 2070s RCP8.5 simulation indicated a significant decrease in precipitation in four of the months (February/March to May) with the highest decreasing rate of 34.7%. The 2050s and 2070s RCP4.5 simulation showed an increase of 0.48-2.6 °C in maximum temperature. In the case of RCP8.5, the increase rate reached 3.4 °C and 4.1 °C in the 2050s and 2070s, respectively. The changes in precipitation and temperature might worsen the water stress, flood, and drought in ARB. Moreover, the critical focus should be given to mitigation strategies and management options to reduce the negative impact. The findings of this study provide valuable information on future precipitation and temperature change in ARB, which will help in the planning and design of sustainable mitigation approaches in the basin.

Keywords: variability, climate change, Awash River Basin, precipitation

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Authors: Hisham Elmouazen, Xiaobing Zhang

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In regenerative-cooled rocket engines, understanding the coolant behaviour within cooling channels is essential to enhance engine performance and maintain chamber walls at low temperatures. However, modelling and testing the rocket engine's cooling channels is challenging due to the high temperature of the chamber walls, supercritical flow, and high Reynolds number. Therefore, a numerical analysis of five different V-rib cross-sections to optimize rocket engine cooling channels' performance is developed and validated in this work. Three-dimensional CFD simulations are employed by the Shear Stress Transport (k- ω) turbulent model at Reynolds number 42,500. The study findings illustrate that the V-ribbed channel performance is optimized by 59.5% relative to the plain/flat channel. Additionally, the chamber wall temperature is decreased to 726.4 K, and the right-angle trapezoidal V-rib (Case 4) improves thermal augmentation up to 74.3 % with a slightly high friction factor.

Keywords: computational fluid dynamics CFD, regenerative-cooled system, thermal performance, V-rib cross-sections

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Authors: Jianliang Xu, Zhenghua Dai, Zhongjie Shen, Haifeng Liu, Fuchen Wang

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In an entrained flow gasifier, the combustible components are converted into the gas phase, and the mineral content is converted into ash. Most of the ash particles or droplets are deposited on the refractory or membrane wall and form a slag layer that flows down to the quenching system. The captured particle reaction process and slag flow and phase transformation play an important role in gasifier performance and safe and stable operation. The reaction characteristic of captured char particles on the molten slag had been studied by applied a high-temperature stage microscope. The gasification process of captured chars with CO2 on the slag surface was observed and recorded, compared to the original char gasification. The particle size evolution, heat transfer process are discussed, and the gasification reaction index of the capture char particle are modeled. Molten slag layer promoted the char reactivity from the analysis of reaction index, Coupled with heat transfer analysis, shrinking particle model (SPM) was applied and modified to predict the gasification time at carbon conversion of 0.9, and results showed an agreement with the experimental data. A comprehensive model with gas-particle-slag flow and reaction models was used to model the different industry gasifier. The carbon conversion information in the spatial space and slag layer surface are investigated. The slag flow characteristic, such as slag velocity, molten slag thickness, slag temperature distribution on the membrane wall and refractory brick are discussed.

Keywords: char, slag, numerical simulation, gasification, wall reaction, membrane wall

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Authors: Neel K. Shah

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Passive flow control on aerofoils has largely been achieved through the use of protrusions such as vane-type vortex generators. Consequently, innovative flow-control concepts should be explored in an effort to improve current component performance. Therefore, experimental research has been performed at The University of Manchester to evaluate the flow-control effectiveness of a vortex generator made in the form of a surface indentation. The surface indentation has a trapezoidal planform. A spanwise array of indentations has been applied in a convergent orientation around the maximum-thickness location of the upper surface of a NACA-0015 aerofoil. The aerofoil has been tested in a two-dimensional set-up in a low-speed wind tunnel at an angle of attack (AoA) of 3° and a chord-based Reynolds number (Re) of ~2.7 x 105. The baseline model has been found to suffer from a laminar separation bubble at low AoA. The application of the indentations at 3° AoA has considerably shortened the separation bubble. The indentations achieve this by shedding up-flow pairs of streamwise vortices. Despite the considerable reduction in bubble length, the increase in leading-edge suction due to the shorter bubble is limited by the removal of surface curvature and blockage (increase in surface pressure) caused locally by the convergent indentations. Furthermore, the up-flow region of the vortices, which locally weakens the pressure recovery around the trailing edge of the aerofoil by thickening the boundary layer, also contributes to this limitation. Due to the conflicting effects of the indentations, the changes in the pressure-lift and pressure-drag coefficients, i.e., cl,p and cd,p, are small. Nevertheless, the indentations have improved cl,p and cd,p beyond the uncertainty range, i.e., by ~1.30% and ~0.30%, respectively, at 3° AoA. The wake measurements show that turbulence intensity and Reynolds stresses have considerably increased in the indented case, thus implying that the indentations increase the viscous drag on the model. In summary, the convergent indentations are able to reduce the size of the laminar separation bubble, but conversely, they are not highly effective in reducing cd,p at the tested Reynolds number.

Keywords: aerofoil flow control, laminar separation bubbles, low Reynolds-number flows, surface indentations

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Authors: S. S. P. M. Isa, N. M. Arifin, R. Nazar, N. Bachok, F. M. Ali, I. Pop

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A theoretical study has been presented to describe the boundary layer flow and heat transfer on an exponentially shrinking sheet with a variable wall temperature and suction, in the presence of magnetic field. The governing nonlinear partial differential equations are converted into ordinary differential equations by similarity transformation, which are then solved numerically using the shooting method. Results for the skin friction coefficient, local Nusselt number, velocity profiles as well as temperature profiles are presented through graphs and tables for several sets of values of the parameters. The effects of the governing parameters on the flow and heat transfer characteristics are thoroughly examined.

Keywords: exponentially shrinking sheet, magnetic field, mixed convection, suction

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Authors: Moulay Driss Mellaoui, Khadija Zaki, Khalid Abbiche, Abdallah Imjjad, Rachid Boutiddar, Abdelouahid Sbai, Aaziz Jmiai, Souad El Issami, Al Mokhtar Lamsabhi, Hanane Zejli

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This study presents a comprehensive analysis of six isoxazolidine and isoxazoline derivatives, leveraging a multifaceted approach that combines Density Functional Theory (DFT), AdmetSAR analysis, and molecular docking simulations to explore their electronic, pharmacokinetic, and anticancer properties. Through DFT analysis, using the B3LYP-D3BJ functional and the 6-311++G(d,p) basis set, we optimized molecular geometries, analyzed vibrational frequencies, and mapped Molecular Electrostatic Potentials (MEP), identifying key sites for electrophilic attacks and hydrogen bonding. Frontier Molecular Orbital (FMO) analysis and Density of States (DOS) plots revealed varying stability levels among the compounds, with 1b, 2b, and 3b showing slightly higher stability. Chemical potential assessments indicated differences in binding affinities, suggesting stronger potential interactions for compounds 1b and 2b. AdmetSAR analysis predicted favorable human intestinal absorption (HIA) rates for all compounds, highlighting compound 3b superior oral effectiveness. Molecular docking and molecular dynamics simulations were conducted on isoxazolidine and 4-isoxazoline derivatives targeting the EGFR receptor (PDB: 1JU6). Molecular docking simulations confirmed the high affinity of these compounds towards the target protein 1JU6, particularly compound 3b, among the isoxazolidine derivatives, compound 3b exhibited the most favorable binding energy, with a g score of -8.50 kcal/mol. Molecular dynamics simulations over 100 nanoseconds demonstrated the stability and potential of compound 3b as a superior candidate for anticancer applications, further supported by structural analyses including RMSD, RMSF, Rg, and SASA values. This study underscores the promising role of compound 3b in anticancer treatments, providing a solid foundation for future drug development and optimization efforts.

Keywords: isoxazolines, DFT, molecular docking, molecular dynamic, ADMET, drugs.

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Authors: Bakr Gomaa

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Cross ventilation is an important and practical mean to achieve thermal comfort and conserve energy. This is especially true in the breezy waterfront settings. However, due to a number of factors, cross ventilation in buildings is usually studied by using oversimplified scenarios. It is then reasonable to study the impact of complex set of factors on the accuracy of predicting air flow rate because of wind driven cross ventilation. The objective of this paper is to provide architects with the tools necessary to achieve natural ventilation for cooling purposes in a waterfront urban canyon context. Also, urban canyons have not received much attention in terms of their impact on cross ventilation, and while we know how the wind flows between buildings in different urban canyon settings, the effect of the parallel-to-the-wind urban canyon on cross ventilation in buildings remains unclear. For this, we use detailed weather data, boundary layer correction factor, and CFD simulations to study the pressure patterns that form on the canyons surfaces in the case study of Alexandria. We found that the simplified numerical methods of calculating the cross ventilation in buildings can lead to inaccurate design decisions.

Keywords: cross ventilation, Alexandria, CFD, urban canyon

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Authors: Damian Stanislaw Nakonieczny, Grazyna Simha Martynkova, Marianna Hundakova, G. Kratosová, Karla Cech Barabaszova

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The main aim of the research was to functionalize the surface of spherical aluminum silicates in the form of so-called cenospheres. Cenospheres are light ceramic particles with a density between 0.45 and 0.85 kgm-3 hat can be obtained as a result of separation from fly ash from coal combustion. However, their occurrence is limited to about 1% by weight of dry ash mainly derived from anthracite. Hence they are very rare and desirable material. Cenospheres are characterized by complete chemical inertness. Mohs hardness in range of 6 and completely smooth surface. Main idea was to prepare the surface by chemical etching, among others hydrofluoric acid (HF) and hydrogen peroxide, caro acid, silanization using (3-aminopropyl) triethoxysilane (APTES) and tetraethyl orthosilicate (TEOS) to obtain the maximum development and functionalization of the surface to improve chemical and mechanical connection with biomedically used polymers, i.e., polyacrylic methacrylate (PMMA) and polyetheretherketone (PEEK). These polymers are used medically mainly as a material for fixed and removable dental prostheses and PEEK spinal implants. The problem with their use is the decrease in mechanical properties over time and bacterial infections fungal during implantation and use of dentures. Hence, the use of a ceramic filler that will significantly improve the mechanical properties, improve the fluidity of the polymer during shape formation, and in the future, will be able to support bacteriostatic substances such as silver and zinc ions seem promising. In order to evaluate our laboratory work, several instrumental studies were performed: chemical composition and morphology with scanning electron microscopy with Energy-Dispersive X-Ray Probe (SEM/EDX), determination of characteristic functional groups of Fourier Transform Infrared Spectroscopy (FTIR), phase composition of X-ray Diffraction (XRD) and thermal analysis of Thermo Gravimetric Analysis/differentia thermal analysis (TGA/DTA), as well as assessment of isotherm of adsorption with Brunauer-Emmett-Teller (BET) surface development. The surface was evaluated for the future application of additional bacteria and static fungus layers. Based on the experimental work, it was found that orated methods can be suitable for the functionalization of the surface of cenosphere ceramics, and in the future it can be suitable as a bacteriostatic filler for biomedical polymers, i.e., PEEK or PMMA.

Keywords: bioceramics, composites, functionalization, surface development

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Authors: Markus Rütten, Olaf Wünsch

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Non-Newtonian fluid properties can change the flow behaviour significantly, its prediction is more difficult when thermal effects come into play. Hence, the focal point of this work is the wake flow behind a heated circular cylinder in the laminar vortex shedding regime for thermo-viscous shear thinning fluids. In the case of isothermal flows of Newtonian fluids the vortex shedding regime is characterised by a distinct Reynolds number and an associated Strouhal number. In the case of thermo-viscous shear thinning fluids the flow regime can significantly change in dependence of the temperature of the viscous wall of the cylinder. The Reynolds number alters locally and, consequentially, the Strouhal number globally. In the present CFD study the temperature dependence of the Reynolds and Strouhal number is investigated for the flow of a Carreau fluid around a heated cylinder. The temperature dependence of the fluid viscosity has been modelled by applying the standard Williams-Landel-Ferry (WLF) equation. In the present simulation campaign thermal boundary conditions have been varied over a wide range in order to derive a relation between dimensionless heat transfer, Reynolds and Strouhal number. Together with the shear thinning due to the high shear rates close to the cylinder wall this leads to a significant decrease of viscosity of three orders of magnitude in the nearfield of the cylinder and a reduction of two orders of magnitude in the wake field. Yet the shear thinning effect is able to change the flow topology: a complex K´arm´an vortex street occurs, also revealing distinct characteristic frequencies associated with the dominant and sub-dominant vortices. Heating up the cylinder wall leads to a delayed flow separation and narrower wake flow, giving lesser space for the sequence of counter-rotating vortices. This spatial limitation does not only reduce the amplitude of the oscillating wake flow it also shifts the dominant frequency to higher frequencies, furthermore it damps higher harmonics. Eventually the locally heated wake flow smears out. Eventually, the CFD simulation results of the systematically varied thermal flow parameter study have been used to describe a relation for the main characteristic order parameters.

Keywords: heat transfer, thermo-viscous fluids, shear thinning, vortex shedding

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Authors: Foad Hassaninejadafarahani, Scott Ormiston

Abstract:

Reflux condensation occurs in a vertical channels and tubes when there is an upward core flow of vapor (or gas-vapor mixture) and a downward flow of the liquid film. The understanding of this condensation configuration is crucial in the design of reflux condensers, distillation columns, and in loss-of-coolant safety analyses in nuclear power plant steam generators. The unique feature of this flow is the upward flow of the vapor-gas mixture (or pure vapor) that retards the liquid flow via shear at the liquid-mixture interface. The present model solves the full, elliptic governing equations in both the film and the gas-vapor core flow. The computational mesh is non-orthogonal and adapts dynamically the phase interface, thus produces sharp and accurate interface. Shear forces and heat and mass transfer at the interface are accounted for fundamentally. This modeling is a big step ahead of current capabilities by removing the limitations of previous reflux condensation models which inherently cannot account for the detailed local balances of shear, mass, and heat transfer at the interface. Discretisation has been done based on a finite volume method and a co-located variable storage scheme. An in-house computer code was developed to implement the numerical solution scheme. Detailed results are presented for laminar reflux condensation from steam-air mixtures flowing in vertical parallel plate channels. The results include velocity and pressure profiles, as well as axial variations of film thickness, Nusselt number and interface gas mass fraction.

Keywords: Reflux, Condensation, CFD-Two Phase, Nusselt number

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Authors: Piyakajornkul T., Noppiboon S., Hochareon L., Kitsubun P.

Abstract:

Nowadays, DNA vaccines become an interesting subject in the third vaccine generation. The platform of DNA vaccines production has been developed and its downstream process becomes challenging due to the quality of the products in terms of purity and percentage of supercoiled DNA. To overcome these challenges, tangential flow filtration (TFF), which is involved in the purification process, could be used since it provides effective separation of impurity prior to performing further purification steps. However, operating conditions of TFF is varied based on several factors such as sizes of target particle and impurities, a concentration of solution as well as a concentration polarization on the membrane surface. In this study, pVAX1/lacZ was used as a model of TFF optimization in order to prevent a concentration polarization that can lead to the membrane fouling and also minimize a diafiltration volume while maintaining the maximum permeate flux resulting in proper operating times and buffer volume. By using trans membrane pressure (TMP) excursion method, feed flow rates and TMP were varied. The results showed a correlation of permeate flux with TMP where the maximum volume concentration factor reached 2.5 times of the initial volume when feed flow rate and TMP were 7 liters/m²/min and 1 bar, respectively. It was optimal operating conditions before TFF system undergone pressure independent regime. In addition, the diafiltration volume was 14 times of the concentrated volume prior to performing a further anion chromatography process.

Keywords: concentration polarization, DNA vaccines, optimization, permeate flux, pressure dependent, tangential flow filtration (TFF), trans membrane pressure (TMP)

Procedia PDF Downloads 156

Authors: Qiming Wang

Abstract:

Dynamic polymer networks (DPNs) crosslinked by dynamic bonds have received intensive attention because of their special crack-healing capability. Diverse DPNs have been synthesized using a number of dynamic bonds, including dynamic covalent bond, hydrogen bond, ionic bond, metal-ligand coordination, hydrophobic interaction, and others. Despite the promising success in the polymer synthesis, the fundamental understanding of their self-healing mechanics is still at the very beginning. Especially, a general analytical model to understand the interfacial self-healing behaviors of DPNs has not been established. Here, we develop polymer-network based analytical theories that can mechanistically model the constitutive behaviors and interfacial self-healing behaviors of DPNs. We consider that the DPN is composed of interpenetrating networks crosslinked by dynamic bonds. bonds obey a force-dependent chemical kinetics. During the self-healing process, we consider the The network chains follow inhomogeneous chain-length distributions and the dynamic polymer chains diffuse across the interface to reform the dynamic bonds, being modeled by a diffusion-reaction theory. The theories can predict the stress-stretch behaviors of original and self-healed DPNs, as well as the healing strength in a function of healing time. We show that the theoretically predicted healing behaviors can consistently match the documented experimental results of DPNs with various dynamic bonds, including dynamic covalent bonds (diarylbibenzofuranone and olefin metathesis), hydrogen bonds, and ionic bonds. We expect our model to be a powerful tool for the self-healing community to invent, design, understand, and optimize self-healing DPNs with various dynamic bonds.

Keywords: self-healing polymers, dynamic covalent bonds, hydrogen bonds, ionic bonds

Procedia PDF Downloads 186

Authors: Prat Yotyawilai, Taratip Suwannasart

Abstract:

Business Process Model and Notation (BPMN) is more important in the business process and creating functional models, and is a standard for OMG, which becomes popular in various organizations and in education. Researches related to software testing based on models are prominent. Although most researches use the UML model in software testing, not many researches use the BPMN Model in creating test cases. Therefore, this research proposes a design of a tool for generating test cases from the BPMN. The model is analyzed and the details of the various components are extracted before creating a flow graph. Both details of components and the flow graph are used in generating test cases.

Keywords: software testing, test case, BPMN, flow graph

Procedia PDF Downloads 555

Authors: Divya Singh, Avinash Parashar

Abstract:

Due to superior mechanical, creep and nuclear cross section, zirconium and niobium (Zr-Nb) based alloys are commonly used as nuclear materials for the manufacturing of fuel cladding and pressure tubes in nuclear power plants. In this work, symmetrical tilt grain boundary (STGB) structures in α-Zr are studied for their structure and energies along two tilt axes- [0001] and [0-110] using MD based simulations. Tilt grain boundaries are obtained along [0001] tilt axis, and special twin structures are obtained along [0-110] tilt axis in α-Zr. For Nb, STGBs are constructed along [100] and [110] axis using atomistic simulations. The correlation between GB structures and their energies is subsequently examined. A close relationship is found to exist between individual GB structure and its energy in both α-Zr and Nb. It is also concluded that the energies of the more coherent twin grain boundaries are lower than the symmetrical tilt grain boundaries.

Keywords: grain boundaries, molecular dynamics, grain boundary energy, hcp crystal

Procedia PDF Downloads 263

Authors: N. M. Arifin, S. P. M. Isa, R. Nazar, N. Bachok, F. M. Ali, I. Pop

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In this paper, the steady forced convection boundary layer flow of a Casson fluid past a moving permeable semi-infinite flat plate beneath a uniform free stream is investigated. The mathematical problem reduces to a pair of noncoupled ordinary differential equations by similarity transformation, which is then solved numerically using the shooting method. Both the cases when the plate moves into or out of the origin are considered. Effects of the non-Newtonian (Casson) parameter, moving parameter, suction or injection parameter and Eckert number on the flow and heat transfer characteristics are thoroughly examined. Dual solutions are found to exist for each value of the governing parameters.

Keywords: forced convection, Casson fluids, moving flat plate, boundary layer

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Authors: Sayed Ahmed El Sayed, Osama M. Mesalhy, Mohamed A. Abdelatief

Abstract:

A numerical study has been conducted to clarify fluid flow characteristics, pressure distributions, and skin friction coefficient over a wing-shaped tubes bundle in staggered arrangement with the placement of longitudinal fins (LF) at downstream position of the tube. The air-side Rea were at 1.8 x 103 to 9.7 x 103. The tubes bundle were employed with various fin height [hf] and fin thickness (δ) from (2 mm ≤ hf ≤ 12 mm) and (1.5 mm ≤ δ ≤ 3.5 mm) respectively at the considered Rea range. The flow pattern around the staggered wing-shaped tubes bundle was predicted using the commercial CFD FLUENT 6.3.26 software package. The distribution of average skin friction coefficient around wing-shaped tubes bundle is studied. Correlation of pressure drop coefficient Pdc and skin friction coefficient (Cf) in terms of Rea, design parameters for the studied cases were presented. Results indicated that the values of Pdc for hf = 6 mm are lower than these of NOF and hf = 2 mm by about 11 % and 13 % respectively for considered Rea range. Cf decreases as Rea increases. LFTH with hf = 6 mm offers lower form drag than that with hf = 12 mm and that of NOF. The lowest values of the pumping power are achieved for arrangements of hf = 6 mm for the considered Rea range. δ has negligible effect on skin friction coefficient, while has a slightly variation in ∆Pa. The wing-shaped tubes bundle heat exchanger with hf = 6 mm has the lowest values of ∆Pa, Pdc, Cf, and pumping power and hence the best performance comparing with the other bundles. Comparisons between the experimental and numerical results of the present study and those obtained by similar previous studies showed good agreements.

Keywords: longitudinal fins, skin friction, flow characteristics, FLUENT, wing-shaped tubes

Procedia PDF Downloads 537