Search results for: computational fluids dynamics

Authors: Nishanthi N. S., Srikanth Vedantam

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Intracellular delivery of materials has always proved to be a challenge in research and therapeutic applications. Usually, vector-based methods, such as liposomes and polymeric materials, and physical methods, such as electroporation and sonoporation have been used for introducing nucleic acids or proteins. Reliance on exogenous materials, toxicity, off-target effects was the short-comings of these methods. Microinjection was an alternative process which addressed the above drawbacks. However, its low throughput had hindered its adoption widely. Mechanical deformation of cells by squeezing them through constriction channel can cause the temporary development of pores that would facilitate non-targeted diffusion of materials. Advantages of this method include high efficiency in intracellular delivery, a wide choice of materials, improved viability and high throughput. This cell squeezing process can be studied deeper by employing simple models and efficient computational procedures. In our current work, we present a finite sized dissipative particle dynamics (FDPD) model to simulate the dynamics of the cell flowing through a constricted channel. The cell is modeled as a capsule with FDPD particles connected through a spring network to represent the membrane. The total energy of the capsule is associated with linear and radial springs in addition to constraint of the fixed area. By performing detailed simulations, we studied the strain on the membrane of the capsule for channels with varying constriction heights. The strain on the capsule membrane was found to be similar though the constriction heights vary. When strain on the membrane was correlated to the development of pores, we found higher porosity in capsule flowing in wider channel. This is due to localization of strain to a smaller region in the narrow constriction channel. But the residence time of the capsule increased as the channel constriction narrowed indicating that strain for an increased time will cause less cell viability.

Keywords: capsule, cell squeezing, dissipative particle dynamics, intracellular delivery, microfluidics, numerical simulations

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Authors: Raul Guerrero, Sandro Machado, Miriam Carvalho

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Soil and aquifer pollution, caused by hydrocarbon liquid spilling, is induced by misguided operational practices and inefficient safety guidelines. According to the Environmental Brazilian Institute (IBAMA), during 2013 alone, over 472.13 m3 of diesel oil leaked into the environment nationwide for those reported cases only. Regarding the aforementioned information, there’s an indisputable need to adopt appropriate environmental safeguards specially in those areas intended for the production, treatment, transportation and storage of hydrocarbon fluids. According to Brazilian norm, ABNT-NBR 7505-1:2000, compacted soil or mineral barriers used in structural contingency levees, such as storage tanks, are required to present a maximum water permeability coefficient, k, of 1x10-6 cm/s. However, as discussed by several authors, water can not be adopted as the reference fluid to determine the site’s containment performance against organic fluids. Mainly, due to the great discrepancy observed in polarity values (dielectric constant) between water and most organic fluids. Previous studies, within this same research group, proposed an optimal range of values for the soil’s index properties for mineral barrier composition focused on organic fluid containment. Unfortunately, in some circumstances, it is not possible to encounter a type of soil with the required geotechnical characteristics near the containment site, increasing prevention and construction costs, as well as environmental risks. For these specific cases, the use of an organic product or material as an additive to enhance mineral-barrier containment performance may be an attractive geotechnical solution. This paper evaluates the effect of activated carbon (AC) content additions into a clayey soil towards hydrocarbon fluid permeability. Variables such as compaction energy, carbon texture and addition content (0%, 10% and 20%) were analyzed through laboratory falling-head permeability tests using distilled water and commercial diesel as percolating fluids. The obtained results showed that the AC with smaller particle-size reduced k values significantly against diesel, indicating a direct relationship between particle-size reduction (surface area increase) of the organic product and organic fluid containment.

Keywords: activated carbon, clayey soils, permeability, surface area

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Authors: Yu-Wen Huang, Yi-Cheng Chiang

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With urban development, lots of buildings are built around the city. The buildings always affect the urban wind environment. The accelerative situation of wind caused of buildings often makes pedestrians uncomfortable, even causes the accidents and dangers. Factors influencing pedestrian level wind including atmospheric boundary layer, wind direction, wind velocity, planting, building volume, geometric shape of the buildings and adjacent interference effects, etc. Planting has many functions including scraping and slowing urban heat island effect, creating a good visual landscape, increasing urban green area and improve pedestrian level wind. On the other hand, urban square is an important space element supporting the entrance to buildings, city landmarks, and activity collections, etc. The appropriateness of urban square environment usually dominates its success. This research focuses on the effect of tree-planting on the wind environment of urban square. This research studied the square belt of Taichung City Hall. Taichung City Hall is a cuboid building with a large mass opening. The square belt connects the front square, the central opening and the back square. There is often wind draft on the square belt. This phenomenon decreases the activities on the squares. This research applies tree-planting to improve the wind environment and evaluate the effects of two types of planting configuration. The Computational Fluid Dynamics (CFD) simulation analysis and extensive field measurements are applied to explore the improve efficiency of planting configuration on wind environment. This research compares efficiencies of different kinds of planting configuration, including the clustering array configuration and the dispersion, and evaluates the efficiencies by the SET*.

Keywords: micro-climate, wind environment, planting configuration, comfortableness, computational fluid dynamics (CFD)

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Authors: Rohit Agarwal, Mrityunjay K. Singh, Soma Ghosh, Ramesh Shankar, Biswajit Ghosh, Vinay V. Mahashabde

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Thermo-mechanical treatment (TMT) of rebars is a critical process to impart sufficient strength and ductility to rebar. TMT rebars are produced by the Tempcore process, involves an 'in-line' heat treatment in which hot rolled bar (temperature is around 1080°C) is passed through water boxes where it is quenched under high pressure water jets (temperature is around 25°C). The quenching rate dictates composite structure consisting (four non-homogenously distributed phases of rebar microstructure) pearlite-ferrite, bainite, and tempered martensite (from core to rim). The ferrite and pearlite phases present at core induce ductility to rebar while martensitic rim induces appropriate strength. The TMT process is difficult to model as it brings multitude of complex physics such as heat transfer, highly turbulent fluid flow, multicomponent and multiphase flow present in the control volume. Additionally the presence of film boiling regime (above Leidenfrost point) due to steam formation adds complexity to domain. A coupled heat transfer and fluid flow model based on computational fluid dynamics (CFD) has been developed at product technology division of Tata Steel, India which efficiently predicts temperature profile and percentage martensite rim thickness of rebar during quenching process. The model has been validated with 16 mm rolling of New Bar mill (NBM) plant of Tata Steel Limited, India. Furthermore, based on the scenario analyses, optimal configuration of nozzles was found which helped in subsequent increase in rolling speed.

Keywords: boiling, critical heat flux, nozzles, thermo-mechanical treatment

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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: Yong Eun Yoon, Eric N. Johnson, Liling Ren

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Multirotor is one of the most popular types of small unmanned aircraft systems and has already been used in many areas including transport, military, surveillance, and leisure. Together with its popularity, the needs for proper flight control is growing because in most applications it is required to conduct its missions autonomously, which is in many aspects based on autonomous flight control. There have been many studies about the flight control for multirotor, but there is still room for enhancements in terms of performance and efficiency. This paper presents an autonomous flight control method for multirotor based on alternative input output linearization coupled with nested saturations. With alternative choice of the output of the multirotor flight control system, we can reduce computational cost regarding Lie algebra, and the linearized system can be stabilized with the introduction of nested saturations with real poles of our own design. Stabilization of internal dynamics is also based on the nested saturations and accompanies the determination of part of desired states. In particular, outer control loops involving state variables which originally are not included in the output of the flight control system is naturally rendered through this internal dynamics stabilization. We can also observe that desired tilting angles are determined by error dynamics from outer loops. Simulation results show that in any tracking situations multirotor stabilizes itself with small time constants, preceded by tuning process for control parameters with relatively low degree of complexity. Future study includes control of piecewise linear behavior of multirotor with actuator saturations, and the optimal determination of desired states while tracking multiple waypoints.

Keywords: automatic flight control, input output linearization, multirotor, nested saturations

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Authors: Hamza Javar Magnier, Leslie V. Woodcock

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We report extensive molecular dynamics (MD) computational investigations into the thermodynamic description of supercritical properties for a model fluid that is the simplest realistic representation of atoms or molecules. The pair potential is a hard-sphere repulsion of diameter σ with a very short attraction of length λσ. When λ = 1.005 the range is so short that the model atoms are referred to as “adhesive spheres”. Molecular dimers, trimers …etc. up to large clusters, or droplets, of many adhesive-sphere atoms are unambiguously defined. This then defines percolation transitions at the molecular level that bound the existence of gas and liquid phases at supercritical temperatures, and which define the existence of a supercritical mesophase. Both liquid and gas phases are seen to terminate at the loci of percolation transitions, and below a second characteristic temperature (Tc2) are separated by the supercritical mesophase. An analysis of the distribution of clusters in gas, meso- and liquid phases confirms the colloidal nature of this mesophase. The general phase behaviour is compared with both experimental properties of the water-steam supercritical region and also with formally exact cluster theory of Mayer and Mayer. Both are found to be consistent with the present findings that in this system the supercritical mesophase narrows in density with increasing T > Tc and terminates at a higher Tc2 at a confluence of the primary percolation loci. The expended plot of the MD data points in the mesophase of 7 critical and supercritical isotherms in highlight this narrowing in density of the linear-slope region of the mesophase as temperature is increased above the critical. This linearity in the mesophase implies the existence of a linear combination rule between gas and liquid which is an extension of the Lever rule in the subcritical region, and can be used to obtain critical parameters without resorting to experimental data in the two-phase region. Using this combination rule, the calculated critical parameters Tc = 0.2007 and Pc = 0.0278 are found be agree with the values found by of Largo and coworkers. The properties of this supercritical mesophase are shown to be consistent with an alternative description of the phenomenon of critical opalescence seen in the supercritical region of both molecular and colloidal-protein supercritical fluids.

Keywords: critical opalescence, supercritical, square-well, percolation transition, critical parameters.

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Authors: Kartik Gupta, Umar Khan, Mayur Parab, Dhiraj Chaudhari, Afzal Ansari

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The report focuses on the study related to the Design and Simulation of a stabilator (an all-movable horizontal stabilizer) for a fixed-wing aircraft. The project involves the development of a computerized direct optimization procedure for designing an aircraft all-movable stabilator. This procedure evaluates various design variables to synthesize an optimal stabilator that meets specific requirements, including performance, control, stability, strength, and flutter velocity constraints. The work signifies the CFD (Computational Fluid Dynamics) analysis of the airfoils used in the stabilator along with the CFD analysis of the Stabilizer and Stabilator of an aircraft named Thorp- T18 in software like XFLR5 and ANSYS-Fluent. A comparative analysis between a Stabilizer and Stabilator of equal surface area and under the same environmental conditions was done, and the percentage of drag reduced by the Stabilator for the same amount of lift generated as the Stabilizer was also calculated lastly, Wind tunnel testing was performed on a scale down model of the Stabilizer and Stabilator and the results of the Wind tunnel testing were compared with the results of CFD.

Keywords: wind tunnel testing, CFD, stabilizer, stabilator

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Authors: Sharfi Dirar, Shihab Elhaj, Ahmed El Fatih

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Computational fluid dynamics were used to simulate and study the heated water boiler tube for both normal and rifled tube with a refinement of the mesh to check the convergence. The operation condition was taken from GARRI power station and used in a boundary condition accordingly. The result indicates the rifled tube has higher heat transfer efficiency than the normal tube.

Keywords: boiler tube, convergence check, normal tube, rifled tube

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Authors: Misagh Faezipour

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System dynamics is a systems engineering approach that can help address the complex challenges in different systems. Little is known about how the brain represents people to predict behavior. This work is based on how the brain simulates different personal behavior and responds to them in the case of young children ages one to five. As we know, children’s minds/brains are just as clean as a crystal, and throughout time, in their surroundings, families, and education center, they grow to develop and have different kinds of behavior towards the world and the society they live in. Hence, this work aims to identify how young children respond to various personality behavior and observes their reactions towards them from a system dynamics perspective. We will be exploring the Big Five personality traits in young children. A causal model is developed in support of the system dynamics approach. These models graphically present the factors and factor relationships that contribute to the big five personality traits and provide a better understanding of the entire behavior model. A simulator will be developed that includes a set of causal model factors and factor relationships. The simulator models the behavior of different factors related to personality traits and their impacts and can help make more informed decisions in a risk-free environment.

Keywords: personality traits, systems engineering, system dynamics, causal model, behavior model

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Authors: Aniketh Ravukutam, Rajath Rao M., Pradyumna S. A.

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In the past few decades there has been great advancement in use of aerodynamics in cars. Now its use has been evident from commercial cars to race cars for achieving higher speeds, stability and efficiency. This paper focusses on studying the effects of aerodynamics in Formula Student car. These cars weigh around 200kgs with an average speed of 60kmph. With increasing competition every year, developing a competitive car is a herculean task. The race track comprises mostly of tight corners and little or no straights thus testing the car’s cornering capabilities. Higher cornering speeds can be achieved by increasing traction at the tires. Studying the aerodynamics helps in achieving higher traction without much addition in overall weight of car. The main focus is to develop an aerodynamic package involving front wing, under tray and body to obtain an optimum value of down force. The initial process involves the detail study of geometrical constraints mentioned in the rule book and calculating the limiting value of drag as per the engine specifications. The successive steps involve conduction of various iterations in ANSYS for selection of airfoils, deciding the number of elements, designing the nose for low drag, channelizing the flow under the body and obtain an optimum value of down force within the limits defined in the initial process. The final step involves design of model using these results in Virtual environment called OptimumLap® for detailed study of performance with and without the presence of aerodynamics. The CFD analysis results showed an overall down force of 377.44N with a drag of 164.08N. The corresponding parameters of the last model were applied in OptimumLap® and an improvement of 3.5 seconds in lap times was observed.

Keywords: aerodynamics, formula student, traction, front wing, undertray, body, rule book, drag, down force, virtual environment, computational fluid dynamics (CFD)

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Authors: Sul-Ah Ahn, Youngim Jung

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The research activities of the computational scientists using high-performance computing are analyzed using bibliometric approaches. This study aims at providing computational scientists using high-performance computing and relevant policy planners with useful bibliometric results for an assessment of research activities. In order to achieve this purpose, we carried out a co-authorship network analysis of journal articles to assess the research activities of computational scientists using high-performance computing as a case study. For this study, we used journal articles of the Scopus database from Elsevier covering the time period of 2006-2015. We extracted the author rank in the computational science field using high-performance computing by the number of papers published during ten years from 2006. Finally, we drew the co-authorship network for 50 top-authors and their coauthors and described some features of the co-authorship network in relation to the author rank. Suggestions for further studies are discussed.

Keywords: co-authorship network analysis, computational science, high performance computing, research activity

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Authors: Paul Bayron, Richard Kelso, Rey Chin

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Wind tunnel experiments were performed in the KC closed-circuit wind tunnel in the University of Adelaide to study the influence of tip-speed-ratio (

Keywords: hotwire anemometry, wake dynamics, wind tunnel, wind turbines

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Authors: Hassan Nour, Nouh Mounadi, Oussama Abchir, Belaidi Salah, Samir Chtita

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Cholinesterase enzymes are biological catalysts essential for the transformation of acetylcholine, which is a neurotransmitter implicated in memory and learning, into acetic acid and choline, altering the neurotransmission process in Alzheimer’s disease patients. Therefore, inhibition of cholinesterase enzymes is a relevant strategy for the symptomatic treatment of Alzheimer’s disease. The current investigation aims to explore potential Cholinesterase (ChE) inhibitors through a comprehensive computational approach. Forty-nine phytoconstituents extracted from Cannabis sativa L were in-silico screened using molecular docking, pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect towards the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer therapy by acting as cholinesterase inhibitors. They have exhibited high binding affinities towards the cholinesterase enzymes and showed their ability to interact with key residues involved in cholinesterase enzymatic activity. In addition, they presented good ADMET profiles allowing them to be promising oral drug candidates. Furthermore, molecular dynamics (MD) simulations were executed to explore their interactions stability under mimetic biological conditions and thus support our findings. To corroborate the docking results, the binding free energy corresponding to the more stable ligand-ChE complexes was re-estimated by applying the MM-PBSA method. MD and MM-PBSA studies affirmed that the ligand-ChE recognition is spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries towards the rational development of potent anti-Alzheimer agents.

Keywords: alzheimer’s disease, molecular docking, cannabis sativa l, cholinesterase inhibitors

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Authors: Ayten Bakhtiyar Khasayeva

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Lower Kura depression is a part of the South Caspian Basin (SCB), located between the folded regions of the Greater and Lesser Caucasus. The region is characterized by thick sedimentary cover 22 km (SCB up to 30 km), high sedimentation rate, low geothermal gradient (average value corresponds to 2 °C / 100m). There is Quaternary, Pliocene, Miocene and Oligocene deposits take part in geological structure. Miocene and Oligocene deposits are opened by prospecting and exploratory wells in the areas of Kalamaddin and Garabagli. There are 25 mud volcanoes within the territory of the Lower Kura depression, which are the unique source of information about hydrocarbons contenting great depths. During the wells data research, solid erupted products and mud volcano fluids, and according to the geological and thermal characteristics of the region, it was determined that the main phase of the hydrocarbon generation (MK1-AK2) corresponds to a wide range of depths from 10 to 14 km, which corresponds to the Pliocene-Miocene sediments, and to the "oil and gas windows" according to the intended meaning of R0 ≈ 0,65-0,85%. Fluids of mud volcanoes comprise by the following phases - gas, water. Gas phase consists mainly of methane (99%) of heavy hydrocarbons (С2+ hydrocarbons), CO2, N2, inert components He, Ar. The content of the С2+ hydrocarbons in the gases of mud volcanoes associated with oil deposits is increased. Carbon isotopic composition of methane for the Lower Kura depression varies from -40 ‰ to -60 ‰. Water of mud volcanoes are represented by all four genetic types. However the most typical types of water are HCN type. According to the Mg-Li geothermometer formation of mud waters corresponds to the temperature range from 20 °C to 140 °C (PC2). The solid product emissions of mud volcanoes identified 90 minerals and 30 trace elements. As a result geochemical investigation, thermobaric and geological conditions, zone oil and gas generation - the prospect of the Lower Kura depression is projected to depths greater than 10 km.

Keywords: geology, geochemistry, mud volcanoes, petroleum potential

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Authors: Paul C. Njoku, Archana Swati Njoku

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The study deals with the development of a mathematical model to characterize the oil production in Nigeria. This is calculated by initiating the dynamics of oil production in million barrels revenue plan cost of oil production in million nairas and unit cost of production from 1974-1982 in the contest of the federal Republic of Nigeria. This country export oil to other countries as well as importing specialized crude. The transport network from origin/destination tij to pairs is taking into account simulation runs, optimization have been considered in this study.

Keywords: mathematical oil model development dynamics, Nigeria, characterization barrels, dynamics of oil production

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Authors: Ahmed H. Elkholy

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The concept of applying a prescribed oscillation to viscous fluids to aid or increase flow is used to produce a maintenance free pump. Application of this technique to fluids presents unique problems such as physical separation; control of heat and mass transfer in certain industrial applications; and improvement of some fluid process methods. The problem as stated is to obtain the velocity distribution, wall shear stress and energy expended when a pipe containing a stagnant viscous fluid is externally excited by a sinusoidal pulse, one end of the pipe being pinned. On the other hand, the effect of different parameters on the results are presented. Such parameters include fluid viscosity, frequency of oscillations and pipe geometry. It was found that the flow velocity through the pump is maximum at the pipe wall, and it decreases rapidly towards the pipe centerline. The frequency of oscillation should be above a certain value in order to obtain meaningful flow velocity. The amount of energy absorbed in the system is mainly due to pipe wall strain energy, while the fluid pressure and kinetic energies are comparatively small.

Keywords: sinusoidal excitation, pump, shear stress, flow

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Authors: Yagya Sharma, Basanta K. Rana, Arup K. Das

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Rotary entrainment is a phenomenon in which the interfaces of two immiscible fluids are subjected to external flux in the form of rotation. Present work reports the experimental study on rotary motion of a horizontal cylinder between the interface of air and water to observe the penetration of gas inside the liquid. Experiments have been performed to establish entrainment of air mass in water alongside the cylindrical surface. The movement of tracer and seeded particles have been tracked to calculate the speed and path of the entrained air inside water. Simplified particle image velocimetry technique has been used to trace the movement of particles/tracers at the moment they are injected inside the entrainment zone and suspended beads have been used to replicate the particle movement with respect to time in order to determine the flow dynamics of the fluid along the cylinder. Present paper establishes a thorough experimental analysis of the rotary entrainment phenomenon between air and water keeping in interest the extent to which we can intermix the two and also to study its entrainment trajectories.

Keywords: entrainment, gas-liquid flow, particle image velocimetry, stratified layer mixing

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Authors: Md. Anayet U. Patwari, Mohammad Ahsan Habib, Md. Tanzib Ehsan, Md Golam Ahnaf, Md. S. I. Chowdhury

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Surface roughness is one of the key quality parameters of the finished product. During any machining operation, high temperatures are generated at the tool-chip interface impairing surface quality and dimensional accuracy of products. Cutting fluids are generally applied during machining to reduce temperature at the tool-chip interface. However, usages of cutting fluids give rise to problems such as waste disposal, pollution, high cost, and human health hazard. Researchers, now-a-days, are opting towards dry machining and other cooling techniques to minimize use of coolants during machining while keeping surface roughness of products within desirable limits. In this paper, a concept of using peltier cooling effects during aluminium milling operation has been presented and adopted with an aim to improve surface roughness of the machined surface. Experimental evidence shows that peltier cooling effect provides better surface roughness of the machined surface compared to dry machining.

Keywords: aluminium, milling operation, peltier cooling effect, surface roughness

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Authors: Varun K, Pramod B. Balareddy

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Estimation of wind forces plays a significant role in the in the design of large antenna parabolic reflectors. Reflector surface accuracies are very sensitive to the gain of the antenna system at higher frequencies. Hence accurate estimation of wind forces becomes important, which is primary input for design and analysis of the reflector system. In the present work, numerical simulation of wind flow using Computational Fluid Dynamics (CFD) software is used to investigate the external pressure coefficients. An extensive comparative study has been made between the CFD results and the published wind tunnel data for different wind angle of attacks (α) acting over concave to convex surfaces respectively. Flow simulations using CFD are carried out to estimate the coefficients of Drag, Lift and Moment for the parabolic reflector. Coefficients of pressures (Cp) over the front and the rear face of the reflector are extracted over surface of the reflector to study the net pressure variations. These resultant pressure variations are compared with the published wind tunnel data for different angle of attacks. It was observed from the CFD simulations, both convex and concave face of reflector system experience a band of pressure variations for the positive and negative angle of attacks respectively. In the published wind tunnel data, Pressure variations over convex surfaces are assumed to be uniform and vice versa. Chordwise and spanwise pressure variations were calculated and compared with the published experimental data. In the present work, it was observed that the maximum pressure coefficients for α ranging from +30° to -90° and α=+90° was lower. For α ranging from +45° to +75°, maximum pressure coefficients were higher as compared to wind tunnel data. This variation is due to non-uniform pressure distribution observed over front and back faces of reflector. Variations in Cd, Cl and Cm over α=+90° to α=-90° was in close resemblance with the experimental data.

Keywords: angle of attack, drag coefficient, lift coefficient, pressure coefficient

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Authors: Nazeef, Suleiman, Umar, Danladi Muhammad, Ja'afar Ali, Zaliha Adamu Umar

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The population dynamics of Auchenoglanis occidentalis from the Dadin-Kowa reservoir were studied. Population dynamic parameters such as growth, mortality and recruitment patterns were analyzed using length frequency data over a 12-month period employing FiSAT II software. Findings revealed that LWR (b - constant) = 2.88, K = 0.72 -yr., L∞ = 40.91 cm and Tmax = 3.57 years and Ɵ’ = 3.14. Mortality indices revealed that natural mortality (M = 1.39), fishing mortality (F = 0.22) and exploitation ratio (E = 0.14), Lc/L∞ = 0.48, Emax = 0.64, while Lopt = 26.4 cm. Uni-modal recruitment peak observed with Lm = 27.3 cm. A restocking program is suitable to ensure its continuous existence as it seems to have a low population.

Keywords: fish population dynamics, auchenoglanis occidentalis, FISAT II, natural mortality

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Authors: Yanpei Zhen

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The nonlinear Schrödinger (NLS) equation models wave dynamics in many physical problems related to fluids, plasmas, and optics. The standing periodic waves are known to be modulationally unstable, and rogue waves (localized perturbations in space and time) have been observed on their backgrounds in numerical experiments. The exact solutions for rogue waves arising on the periodic standing waves have been obtained analytically. It is natural to ask if the rogue waves persist on the standing periodic waves in the integrable discretizations of the integrable NLS equation. We study the standing periodic waves in the semidiscrete integrable system modeled by the high-order Ablowitz-Ladik (AL) equation. The standing periodic wave of the high-order AL equation is expressed by the Jacobi cnoidal elliptic function. The exact solutions are obtained by using the separation of variables and one-fold Darboux transformation. Since the cnoidal wave is modulationally unstable, the rogue waves are generated on the periodic background.

Keywords: Darboux transformation, periodic wave, Rogue wave, separating the variables

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Authors: Mouna Baassi, Mohamed Moussaoui, Hatim Soufi, Sanchaita RajkhowaI, Ashwani Sharma, Subrata Sinha, Said Belaaouad

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Human Immunodeficiency Virus type 1 protease (HIV-1 PR) is one of the most challenging targets of antiretroviral therapy used in the treatment of AIDS-infected people. The performance of protease inhibitors (PIs) is limited by the development of protease mutations that can promote resistance to the treatment. The current study was carried out using statistics and bioinformatics tools. A series of thirty-three compounds with known enzymatic inhibitory activities against HIV-1 protease was used in this paper to build a mathematical model relating the structure to the biological activity. These compounds were designed by software; their descriptors were computed using various tools, such as Gaussian, Chem3D, ChemSketch and MarvinSketch. Computational methods generated the best model based on its statistical parameters. The model’s applicability domain (AD) was elaborated. Furthermore, one compound has been proposed as efficient against HIV-1 protease with comparable biological activity to the existing ones; this drug candidate was evaluated using ADMET properties and Lipinski’s rule. Molecular Docking performed on Wild Type and Mutant Type HIV-1 proteases allowed the investigation of the interaction types displayed between the proteases and the ligands, Darunavir (DRV) and the new drug (ND). Molecular dynamics simulation was also used in order to investigate the complexes’ stability, allowing a comparative study of the performance of both ligands (DRV & ND). Our study suggested that the new molecule showed comparable results to that of Darunavir and may be used for further experimental studies. Our study may also be used as a pipeline to search and design new potential inhibitors of HIV-1 proteases.

Keywords: QSAR, ADMET properties, molecular docking, molecular dynamics simulation.

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Authors: Virginie Hergault, Siham Chebbah, Bertrand Frere

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Following in-house objectives, Central laboratory of Paris police Prefecture conducted a general review on models and Computational Fluid Dynamics (CFD) codes used to simulate pollutant dispersion in the atmosphere. Starting from that review and considering main features of Large Eddy Simulation, Central Laboratory Of Paris Police Prefecture (LCPP) postulates that the Fire Dynamics Simulator (FDS) model, from National Institute of Standards and Technology (NIST), should be well suited for air pollutant dispersion modeling. This paper focuses on the implementation and the evaluation of FDS in the frame of the European COST ES1006 Action. This action aimed at quantifying the performance of modeling approaches. In this paper, the CUTE dataset carried out in the city of Hamburg, and its mock-up has been used. We have performed a comparison of FDS results with wind tunnel measurements from CUTE trials on the one hand, and, on the other, with the models results involved in the COST Action. The most time-consuming part of creating input data for simulations is the transfer of obstacle geometry information to the format required by SDS. Thus, we have developed Python codes to convert automatically building and topographic data to the FDS input file. In order to evaluate the predictions of FDS with observations, statistical performance measures have been used. These metrics include the fractional bias (FB), the normalized mean square error (NMSE) and the fraction of predictions within a factor of two of observations (FAC2). As well as the CFD models tested in the COST Action, FDS results demonstrate a good agreement with measured concentrations. Furthermore, the metrics assessment indicate that FB and NMSE meet the tolerance acceptable.

Keywords: numerical simulations, atmospheric dispersion, cost ES1006 action, CFD model, cute experiments, wind tunnel data, numerical results

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Authors: E. Menga, S. Hernandez

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Finite Element Models (FEMs) are widely used in order to study and predict the dynamic properties of structures and usually, the prediction can be obtained with much more accuracy in the case of a single component than in the case of assemblies. Especially for structural dynamics studies, in the low and middle frequency range, most complex FEMs can be seen as assemblies made by linear components joined together at interfaces. From a modelling and computational point of view, these types of joints can be seen as localized sources of stiffness and damping and can be modelled as lumped spring/damper elements, most of time, characterized by nonlinear constitutive laws. On the other side, most of FE programs are able to run nonlinear analysis in time-domain. They treat the whole structure as nonlinear, even if there is one nonlinear degree of freedom (DOF) out of thousands of linear ones, making the analysis unnecessarily expensive from a computational point of view. In this work, a methodology in order to obtain the nonlinear frequency response of structures, whose nonlinearities can be considered as localized sources, is presented. The work extends the well-known Structural Dynamic Modification Method (SDMM) to a nonlinear set of modifications, and allows getting the Nonlinear Frequency Response Functions (NLFRFs), through an ‘updating’ process of the Linear Frequency Response Functions (LFRFs). A brief summary of the analytical concepts is given, starting from the linear formulation and understanding what the implications of the nonlinear one, are. The response of the system is formulated in both: time and frequency domain. First the Modal Database is extracted and the linear response is calculated. Secondly the nonlinear response is obtained thru the NL SDMM, by updating the underlying linear behavior of the system. The methodology, implemented in MATLAB, has been successfully applied to estimate the nonlinear frequency response of two systems. The first one is a two DOFs spring-mass-damper system, and the second example takes into account a full aircraft FE Model. In spite of the different levels of complexity, both examples show the reliability and effectiveness of the method. The results highlight a feasible and robust procedure, which allows a quick estimation of the effect of localized nonlinearities on the dynamic behavior. The method is particularly powerful when most of the FE Model can be considered as acting linearly and the nonlinear behavior is restricted to few degrees of freedom. The procedure is very attractive from a computational point of view because the FEM needs to be run just once, which allows faster nonlinear sensitivity analysis and easier implementation of optimization procedures for the calibration of nonlinear models.

Keywords: frequency response, nonlinear dynamics, structural dynamic modification, softening effect, rubber

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Authors: G. V. Novikov, V. S. Sivozhelezov, S. S. Kolesnikov, K. V. Shaitan

Abstract:

The study reports about the influence of binding of orthosteric ligands as well as point mutations on the conformational dynamics of β-2-adrenoreceptor. Using molecular dynamics simulation we found that there was a little fraction of active states of the receptor in its apo (ligand free) ensemble corresponded to its constitutive activity. Analysis of MD trajectories indicated that such spontaneous activation of the receptor is accompanied by the motion in intracellular part of its alpha-helices. Thus receptor’s constitutive activity directly results from its conformational dynamics. On the other hand the binding of a full agonist resulted in a significant shift of the initial equilibrium towards its active state. Finally, the binding of the inverse agonist stabilized the receptor in its inactive state. It is likely that the binding of inverse agonists might be a universal way of constitutive activity inhibition in vivo. Our results indicate that ligand binding redistribute pre-existing conformational degrees of freedom (in accordance to the Monod-Wyman-Changeux-Model) of the receptor rather than cause induced fit in it. Therefore, the ensemble of biologically relevant receptor conformations is encoded in its spatial structure, and individual conformations from that ensemble might be used by the cell in conformity with the physiological behaviour.

Keywords: seven-transmembrane receptors, constitutive activity, activation, x-ray crystallography, principal component analysis, molecular dynamics simulation

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Authors: Emmanuel U. Ohaegbulem, Felix N. Nwobi

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

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

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Authors: Sang Ho Lee, Tae Heon Moon, Youn Taik Leem, Kwang Woo Nam

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Knowledge and IT inputs to other industrial production have become more important as a key factor for the competitiveness of national and regional economies, such as knowledge economies in smart cities. Knowledge and IT industries lead the industrial innovation and technical (r)evolution through low cost, high efficiency in production, and by creating a new value chain and new production path chains, which is referred as knowledge and IT dynamics. This study aims to investigate the knowledge and IT dynamics in Korea, which are analyzed through the input-output model and structural path analysis. Twenty-eight industries were reclassified into seven categories; Agriculture and Mining, IT manufacture, Non-IT manufacture, Construction, IT-service, Knowledge service, Non-knowledge service to take close look at the knowledge and IT dynamics. Knowledge and IT dynamics were analyzed through the change of input output coefficient and multiplier indices in terms of technical innovation, as well as the changes of the structural paths of the knowledge and IT to other industries in terms of new production value creation from 1985 and 2010. The structural paths of knowledge and IT explain not only that IT foster the generation, circulation and use of knowledge through IT industries and IT-based service, but also that knowledge encourages IT use through creating, sharing and managing knowledge. As a result, this paper found the empirical investigation on the knowledge and IT dynamics of the Korean economy. Knowledge and IT has played an important role regarding the inter-industrial transactional input for production, as well as new industrial creation. The birth of the input-output production path has mostly originated from the knowledge and IT industries, while the death of the input-output production path took place in the traditional industries from 1985 and 2010. The Korean economy has been in transition to a knowledge economy in the Smart City.

Keywords: knowledge and IT industries, input-output model, structural path analysis, dynamics of knowledge and it, knowledge economy, knowledge city and smart city

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Authors: S. Perera, T. R. Walsh, M. Solvang

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The structure-property relationships of calcium aluminosilicate (CAS) glass surfaces are of scientific and technological interest regarding dissolution phenomena. Molecular dynamics (MD) simulations can provide atomic-scale insights into the structure and properties of the CAS interfaces in vacuo as the first step to conducting computational dissolution studies on CAS surfaces. However, one limitation to date is that although the bulk properties of CAS glasses have been well studied by MD simulation, corresponding efforts on CAS surface properties are relatively few in number (both theoretical and experimental). Here, a systematic computational protocol to create CAS surfaces in vacuo is developed by evaluating the sensitivity of the resultant surface structure with respect to different factors. Factors such as the relative thickness of the surface layer, the relative thickness of the bulk region, the cooling rate, and the annealing schedule (time and temperature) are explored. Structural features such as ring size distribution, defect concentrations (five-coordinated aluminium (AlV), non-bridging oxygen (NBO), and tri-cluster oxygen (TBO)), and linkage distribution are identified as significant features in dissolution studies.

Keywords: MD simulation, CAS glasses, surface structure, structure-property, CAS interface

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Authors: Hamidreza Bagheri, Alireza Shariati

Abstract:

There are many difficulties in the purification of raw components and products. However, researchers are seeking better ways for purification. One of the recent methods is extraction using supercritical fluids. In this study, the phase equilibria of benzoic acid-supercritical carbon dioxide system were investigated. Regarding the phase equilibria of this system, the modeling of solid-supercritical fluid behavior was performed using the Perturbed-Chain Statistical Association Fluid Theory (PC-SAFT) and Peng-Robinson equations of state (PR EoS). For this purpose, five PC-SAFT EoS parameters for pure benzoic acid were obtained using its experimental vapor pressure. Benzoic acid has association sites and the behavior of the benzoic acid-supercritical fluid system was well-predicted using both equations of state, while the binary interaction parameter values for PR EoS were negative. Genetic algorithm, which is one of the most accurate global optimization algorithms, was also used to optimize the pure benzoic acid parameters and the binary interaction parameters. The AAD% value for the PC-SAFT EoS, were 0.22 for the carbon dioxide-benzoic acid system.

Keywords: supercritical fluids, solubility, solid, PC-SAFT EoS, genetic algorithm

Procedia PDF Downloads 501