Search results for: computational fluid dynamics

Authors: Shuja Alharbi

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Oil and Gas industry has many applications considered as toxic or hazardous, where process fluid leakage is not permitted and leads to health, safety, and environmental impacts. Caustic/Acidic applications, High Benzene Concentrations, Hydrogen sulfide rich oil/gas as well as liquids operating above their auto-ignition temperatures are examples of such liquids that pose as a risk to the industry operation, and for those, special arrangements are in place to allow for the safe operation environment. Pumps in the industry requires special attention, specifically in the interface between the fluid and the environment, where the potential of leakages are foreseen. Mechanical Seals are used to contain the fluid within the equipment, but the prices are ever increasing for such seals, along with maintenance, design, and operating requirements. Several alternatives to seals are being employed nowadays, such as Sealless systems, which is hermitically sealed from the atmosphere and does not require sealing. This technology is considered relatively new and requires more studies to understand the limitations and factors associated from an owner and design perspective. Things like financial factors, maintenance factors, and design limitation should be studies further in order to have a mature and reliable technical solution available to end users.

Keywords: pump, sealless, selection, failure

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Authors: Tanu Khanuja, Harikrishnan N. Unni

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Head is the most vulnerable part of human body and may cause severe life threatening injuries. As the in vivo brain response cannot be recorded during injury, computational investigation of the head model could be really helpful to understand the injury mechanism. Majority of the physical damage to living tissues are caused by relative motion within the tissue due to tensile and shearing structural failures. The present Finite Element study focuses on investigating intracranial pressure and stress/strain distributions resulting from impact loads on various sites of human head. This is performed by the development of the 3D model of a human head with major segments like cerebrum, cerebellum, brain stem, CSF (cerebrospinal fluid), and skull from patient specific MRI (magnetic resonance imaging). The semi-automatic segmentation of head is performed using AMIRA software to extract finer grooves of the brain. To maintain the accuracy high number of mesh elements are required followed by high computational time. Therefore, the mesh optimization has also been performed using tetrahedral elements. In addition, model validation with experimental literature is performed as well. Hard tissues like skull is modeled as elastic whereas soft tissues like brain is modeled with viscoelastic prony series material model. This paper intends to obtain insights into the severity of brain injury by analyzing impacts on frontal, top, back, and temporal sites of the head. Yield stress (based on von Mises stress criterion for tissues) and intracranial pressure distribution due to impact on different sites (frontal, parietal, etc.) are compared and the extent of damage to cerebral tissues is discussed in detail. This paper finds that how the back impact is more injurious to overall head than the other. The present work would be helpful to understand the injury mechanism of traumatic brain injury more effectively.

Keywords: dynamic impact analysis, finite element analysis, intracranial pressure, MRI, traumatic brain injury, von Misses stress

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Authors: Ling Dai

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Surface-sensing devices such as atomic force microscope have been widely used to characterize the surface structure and properties of nanoscale polymer films. However, using molecular dynamics simulations, we show that there is intrinsic and unavoidable inelastic deformation at polymer surfaces induced by the sensing tip. For linear chain polymers like perfluoropolyether, such tip-induced deformation derives from the differences in the atomic interactions which are atomic specie-based Van der Waals interactions, and resulting in atomic shuffling and causing inelastic alternation in both molecular structures and mechanical properties at the regions of the polymer surface. For those aromatic chain polymers like epoxy, the intrinsic deformation is depicted as the intra-chain rotation of aromatic rings and kinking of linear atomic connections. The present work highlights the need to reinterpret the data obtained from surface-sensing tests by considering this intrinsic inelastic deformation occurring at polymer surfaces.

Keywords: polymer, surface, nano, molecular dynamics

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Authors: Lalnuntluanga Hmar, Hardik Vyas

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Hydraulic fracturing has become an essential procedure to break apart the rock and release the oil or gas which are trapped tightly in the rock by pumping fracturing fluids at high pressure down into the well. To open the fracture and to transport propping agent along the fracture, proper selection of fracturing fluids is the most crucial components in fracturing operations. Rheology properties of the fluids are usually considered the most important. Among various fracturing fluids, Borate crosslinked fluids have proved to be highly effective. Borate in the form of Boric Acid, borate ion is the most commonly use to crosslink the hydrated polymers and to produce very viscous gels that can stable at high temperature. Guar and HPG (Hydroxypropyl Guar) polymers are the most often used in these fluids. Borate gel rheology is known to be a function of polymer concentration, borate ion concentration, pH, and temperature. The crosslinking using Borate is a function of pH which means it can be formed or reversed simply by altering the pH of the fluid system. The fluid system was prepared by mixing base polymer with water at pH ranging between 8 to 11 and the optimum borate crosslinker efficiency was found to be pH of about 10. The rheology of laboratory prepared Borate crosslinked fracturing fluid was determined using Anton Paar Rheometer and Fann Viscometer. The viscosity was measured at high temperature ranging from 200ᵒF to 250ᵒF and pressures in order to partially stimulate the downhole condition. Rheological measurements reported that the crosslinking increases the viscosity, elasticity and thus fluid capability to transport propping agent.

Keywords: borate, crosslinker, Guar, Hydroxypropyl Guar (HPG), rheology

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Authors: Shanmugasundaram Selvadurai, Amal Chandran

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Small satellites have become an alternative low-cost solution for several missions to accomplish specific missions such as Earth imaging, Technology demonstration, Education, and other commercial purposes. Small satellite missions focusing on Infrared imaging applications require lower temperature for scientific instruments and such low temperature can be achieved only using external cryocoolers but the disadvantage is that they generate a large amount of waste heat. Existing passive thermal control techniques are not capable to handle such large thermal loads and hence one of the traditional active Thermal Control System (TCS) is studied for a small satellite configuration. This work aims to downscale the existing Mechanically Pumped Fluid Loop (MPFL) TCS to a 27U CubeSat platform for an imaginary scientific instrument. The temperature-sensitive detector in the instrument considered to be maintained between 130K and 150K to reduce dark current noise and increase the data quality. A Single-Phase fluid based MPFL is chosen for this system-level study and this TCS consists of a microfluid pump, a micro-cryocooler, a fluid accumulator, external heaters, flow regulators, and sensors. This work also explains the thermal control system architecture with a conceptual design, arrangement of all the components, and thermal analysis for different low orbit conditions. Sizing and extensive trade studies for the components are conducted and the results have shown that the Single-phase MPFL system is able to handle the given thermal loads and maintain the satellite’s interface temperature within the desired limit.

Keywords: active thermal control system, satellite thermal, mechanically pumped fluid loop system, cryogenics, cryocooler

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Authors: Zdzislaw Kaminski, Zbigniew Czyz, Tytus Tulwin

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This paper describes the geometrical model, algorithm and CFD simulation of an airflow around a Vertical Axis Wind Turbine rotor. A solver, ANSYS Fluent, was applied for the numerical simulation. Numerical simulation, unlike experiments, enables us to validate project assumptions when it is designed to avoid a costly preparation of a model or a prototype for a bench test. This research focuses on the rotor designed according to patent no PL 219985 with its blades capable of modifying their working surfaces, i.e. absorbing wind kinetic energy. The operation of this rotor is based on a regulation of blade angle α between the top and bottom parts of blades mounted on an axis. If angle α increases, the working surface which absorbs wind kinetic energy also increases. CFD calculations enable us to compare aerodynamic characteristics of forces acting on rotor working surfaces and specify rotor operation parameters like torque or turbine assembly power output. This paper is part of the research to improve an efficiency of a rotor assembly and it contains investigation of the impact of a blade angle of wind turbine working blades on the power output as a function of rotor torque, specific rotational speed and wind speed. The simulation was made for wind speeds ranging from 3.4 m/s to 6.2 m/s and blade angles of 30°, 60°, 90°. The simulation enables us to create a mathematical model to describe how aerodynamic forces acting each of the blade of the studied rotor are generated. Also, the simulation results are compared with the wind tunnel ones. This investigation enables us to estimate the growth in turbine power output if a blade angle changes. The regulation of blade angle α enables a smooth change in turbine rotor power, which is a kind of safety measures if the wind is strong. Decreasing blade angle α reduces the risk of damaging or destroying a turbine that is still in operation and there is no complete rotor braking as it is in other Horizontal Axis Wind Turbines. This work has been financed by the Polish Ministry of Science and Higher Education.

Keywords: computational fluid dynamics, mathematical model, numerical analysis, power, renewable energy, wind turbine

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Authors: Tasawar Hayat, Madiha Rashid, Maria Imtiaz, Ahmed Alsaedi

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This problem is about the study of flow of viscous fluid due to rotating disk in nanofluid. Effects of magnetic field, slip boundary conditions and thermal radiations are encountered. An incompressible fluid soaked the porous medium. In this model, nanoparticles of Cu is considered with water as the base fluid. For Copper-water nanofluid, graphical results are presented to describe the influences of nanoparticles volume fraction (φ) on velocity and temperature fields for the slip boundary conditions. The governing differential equations are transformed to a system of nonlinear ordinary differential equations by suitable transformations. Convergent solution of the nonlinear system is developed. The obtained results are analyzed through graphical illustrations for different parameters. Moreover, the features of the flow and heat transfer characteristics are analyzed. It is found that the skin friction coefficient and heat transfer rate at the surface are highest in copper-water nanofluid.

Keywords: MHD nanofluid, porous medium, rotating disk, slip effect

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Authors: Tahany W. Sadak, Fouly, A. Anwer, M. Rizk

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The current investigation presents a study on the hydraulic performance of an electro-hydraulic servo solenoid valve controlled linear piston used in hydraulic systems. Advanced methods have been used to measure and record laboratory experiments, to ensure accurate analysis and evaluation. Experiments have been conducted under different values of temperature (28, 40 and 50 °C), supply pressure (10, 20, 30, 40 and 50 bar), system stiffness (32 N/mm), and load (0.0 & 5560 N). It is concluded that increasing temperature of hydraulic oil increases the quantity of flow rate, so it achieves an increase of the quantity of flow by 5.75 % up to 48.8 % depending on operating conditions. The values of pressure decay at low temperature are less than the values at high temperature. The frequency increases with the increase of the temperature. When we connect the springs to the system, it decreases system frequency. These results are very useful in the process of packing and manufacturing of fluid products, where the properties are not affected by 50 °C, so energy and time are saved.

Keywords: electro-hydraulic servo valve, fluid power control system, system stiffness, static and dynamic performance

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Authors: Reza Hadjiaghaie Vafaie, Sevda Givtaj

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Automation and control of biological samples and solutions at the microscale is a major advantage for biochemistry analysis and biological diagnostics. Despite the known potential of miniaturization in biochemistry and biomedical applications, comparatively little is known about fluid automation and control at the microscale. Here, we study the electric field effect inside a fluidic channel and proper electrode structures with different patterns proposed to form forward, reversal, and rotational flows inside the channel. The simulation results confirmed that the ac electro-thermal flow is efficient for the control and automation of high-conductive solutions. In this research, the fluid pumping and mixing effects were numerically studied by solving physic-coupled electric, temperature, hydrodynamic, and concentration fields inside a microchannel. From an experimental point of view, the electrode structures are deposited on a silicon substrate and bonded to a PDMS microchannel to form a microfluidic chip. The motions of fluorescent particles in pumping and mixing modes were captured by using a CCD camera. By measuring the frequency response of the fluid and exciting the electrodes with the proper voltage, the fluid motions (including pumping and mixing effects) are observed inside the channel through the CCD camera. Based on the results, there is good agreement between the experimental and simulation studies.

Keywords: microfluidic, nano/micro actuator, AC electrothermal, Reynolds number, micropump, micromixer, microfabrication, mass transfer, biomedical applications

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Authors: Hamidreza Bagheri, Alireza Shariati

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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

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Authors: Isha Sharawat, R. P. Dahiya, T. R. Sreekrishnan

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One of the environmental challenges in India is urban wastewater management as regulations and infrastructural development has not kept pace with the urbanization and growing population. The quality of life of people is also improving with the rapid growth of the gross domestic product. This has contributed to the enhancement in the per capita water requirement and consumption. More domestic water consumption generates more wastewater. The scarcity of potable water is making the situation quite serious, and water supply has to be regulated in most parts of the country during summer. This requires elaborate and concerted efforts to efficiently manage the water resources and supply systems. In this article, a system dynamics modelling approach is used for estimating the water demand and wastewater generation in a district headquarter city of North India. Projections are made till the year 2035. System dynamics is a software tool used for formulation of policies. On the basis of the estimates, policy scenarios are developed for sustainable development of water resources in conformity with the growing population. Mitigation option curtailing the water demand and wastewater generation include population stabilization, water reuse and recycle and water pricing. The model is validated quantitatively, and sensitivity analysis tests are carried out to examine the robustness of the model.

Keywords: system dynamics, wastewater, water pricing, water recycle

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Authors: Rima Harche, Abdelkader Mouheb

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The Algiers refinery as all the other refineries always suffers from the problem of stopping of the tubes of heat exchanger. For that a study experimental of this phenomenon was undertaken in site on the cell of heat exchangers E101 (E101 CBA and E101 EDF) intended for the heating of the crude before its fractionation, which are exposed to the problem of the fouling on the side tubes exchangers. It is of tube-calenders type with head floating. Each cell is made up of three heat exchangers, laid out in series.

Keywords: fouling, fluid temperatue , oil, tubular heat exchanger, fouling resistance, modeling, heat transfer coefficient

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Authors: Debamitra Chakravorty, Pratap K. Parida

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

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

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Authors: Nini Johana Marín Rodríguez, William Fernando Oquendo Patino

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In this work, we model a coupled system where we explore the effects of steady and random behavior on a linear system like an extension of the classic Strogatz model. This is exemplified by modeling a couple love dynamics as a linear system of two coupled differential equations and studying its stability for four types of lovers chosen as CC='Cautious- Cautious', OO='Only other feelings', OP='Opposites' and RR='Romeo the Robot'. We explore the effects of, first, introducing saturation, and second, adding a random variation to one of the CC-type lover, which will shape his character by trying to model how its variability influences the dynamics between love and hate in couple in a long run relationship. This work could also be useful to model other kind of systems where interactions can be modeled as linear systems with external or internal random influence. We found the final results are not easy to predict and a strong dependence on initial conditions appear, which a signature of chaos.

Keywords: differential equations, dynamical systems, linear system, love dynamics

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Authors: Umesh Kumar Sinha, Y. K. Nayak, N. Kumar, Swapnil Saurav, Monika Kashyap

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The authors investigate the effect of system and operating parameters on the performance of high temperature solar concentrator for power generation. The effects of system and operating parameters were investigated using the developed mathematical expressions for collector efficiency, heat removal factor, fluid outlet temperature and power, etc. The results were simulated using C++program. The simulated results were plotted for investigation like effect of thermal loss parameter and radiative loss parameters on the collector efficiency, heat removal factor, fluid outlet temperature, rise of temperature and effect of mass flow rate of the fluid outlet temperature. In connection with the power generation, plots were drawn for the effect of (TM–TAMB) on the variation of concentration efficiency, concentrator irradiance on PM/PMN, evaporation temperature on thermal to electric power efficiency (Conversion efficiency) of the plant and overall efficiency of solar power plant.

Keywords: parabolic trough solar collector, radiative and thermal loss parameters, collector efficiency, heat removal factor, fluid outlet and inlet temperatures, rise of temperature, mass flow rate, conversion efficiency, concentrator irradiance

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Authors: Asmaa M. Fahim

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In this investigation, the (E)-2-cyano-3-(dimethylamino)-N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acrylam-ide (4) which used TAM as a template which interacts with Methacrylic Acid (MAA) monomer, in the presence of CH₃CN as progen. The TAM-MMA complex interactions are dependent on stable hydrogen bonding interaction between the carboxylic acid group of TAM(Template) and the hydroxyl group of MMA(methyl methacrylate) with minimal interference of porogen CH₃CN. The physical computational studies were used to optimize their structures and frequency calculations. The binding energies between TAM with different monomers showed the most stable molar ratio of 1:4, which was confirmed through experimental analysis. The optimized polymers were investigated in industrial applications.

Keywords: molecular imprinted polymer, computational studies, SEM, spectral analysis, industrial applications

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Authors: Sajith Sajeev, Brenton McLaury, Siamack Shirazi

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In the petroleum industry, solid particles are often present along with the produced fluids. It is imperative to keep particles from accumulating in flow lines. In this study, various experiments are conducted to study sand particle transport, where critical velocity is defined as the average fluid velocity to keep particles continuously moving. Many parameters related to the fluid, particles and pipe affect the transport process. Experimental results are presented varying the particle concentration. Additionally, CFD simulations using a discrete element modeling (DEM) approach are presented to compare with experimental result.

Keywords: particle transport, critical velocity, CFD, DEM

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Authors: Kbab H, Hamitouche T

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In recent years, significant progress has been accomplished in the field of aerospace propulsion and propulsion systems. These developments are associated with efforts to enhance the accuracy of the analysis of aerothermodynamic phenomena in the engine. This applies in particular to the flow in the nozzles used. One of the most remarkable processes in this field is thrust vectoring by means of devices able to orientate the thrust vector and control the deflection of the exit jet in the engine nozzle. In the study proposed, we are interested in the fluid thrust vectoring using a second injection in the nozzle divergence. This fluid injection causes complex phenomena, such as boundary layer separation, which generates a shock wave in the primary jet upstream of the fluid interacting zone (primary jet - secondary jet). This will cause the deviation of the main flow, and therefore of the thrust vector with reference to the axis nozzle. In the modeling of the fluidic thrust vector, various parameters can be used. The Mach number of the primary jet and the injected fluid, the total pressures ratio, the injection rate, the thickness of the upstream boundary layer, the injector position in the divergent part, and the nozzle geometry are decisive factors in this type of phenomenon. The complexity of the latter challenges researchers to understand the physical phenomena of the turbulent boundary layer encountered in supersonic nozzles, as well as the calculation of its thickness and the friction forces induced on the walls. The present study aims to numerically simulate the thrust vectoring by secondary injection using the ANSYS-FLUENT, then to analyze and validate the results and the performances obtained (angle of deflection, efficiency...), which will then be compared with those obtained by other authors.

Keywords: CD Nozzle, TVC, SVC, NPR, CFD, NPR, SPR

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Authors: Delara Soltani, Sajad Alimohammadi, Tim Persoons

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Microfluidic technology reveals a new area of research in drug delivery, biomedical diagnostics, and the food and chemical industries. Mixing is an essential part of microfluidic devices. There is a need for fast and homogeneous mixing in microfluidic devices. On the other hand, mixing is difficult to achieve in microfluidic devices because of the size and laminar flow in these devices. In this study, a hybrid passive micromixer of a curved channel with obstacles inside the channel is designed. The computational fluid dynamic method is employed to solve governing equations. The results show that using obstacles can improve mixing efficiency in spiral micromixers. the effects of Reynolds number, number, and position of baffles are investigated. In addition, the effect of baffles on pressure drop is presented. this novel micromixer has the potential to utilize in microfluidic devices.

Keywords: CFD, micromixer, microfluidics, spiral, reynolds number

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Authors: Vipan Kumar Sohpal, Rajesh K Sharma

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Diminishing of conventional fuels and hysterical vehicles emission leads to deterioration of the environment, which emphasize the research to work on biofuels. Biofuels from different sources attract the attention of research due to low emission and biodegradability. Emission of carbon monoxide, carbon dioxide and H-C reduced drastically using Biofuels (B-20) combustion. Contrary to the conventional fuel, engine emission results indicated that nitrous oxide emission is higher in Biofuels. So this paper examines and compares the nitrogen oxide emission of Jatropha Curcus (JCO) B-20% blends with the vegetable oil. In addition to that computational analysis of crude non edible oil performed to assess the impact of composition on emission quality. In conclusion, JCO have the potential feedstock for the biodiesel production after the genetic modification in the plant.

Keywords: jatropha curcus, computational analysis, emissions, NOx biofuels

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Authors: Soroush Hooshyar, Mohamadali Masoudian, Natalie Germann

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Many soft materials such as polymer solutions can develop localized bands with different shear rates, which are known as shear bands. Using the generalized bracket approach of nonequilibrium thermodynamics, we recently developed a new two-fluid model to study shear banding for semi-dilute polymer solutions. The two-fluid approach is an appropriate means for describing diffusion processes such as Fickian diffusion and stress-induced migration. In this approach, it is assumed that the local gradients in concentration and, if accounted for, also stress generate a nontrivial velocity difference between the components. Since the differential velocity is treated as a state variable in our model, the implementation of the boundary conditions arising from the derivative diffusive terms is straightforward. Our model is a good candidate for benchmark simulations because of its simplicity. We analyzed its behavior in cylindrical Couette flow, a rectilinear channel flow, and a 4:1 planar contraction flow. The latter problem was solved using the OpenFOAM finite volume package and the impact of shear banding on the lip and salient vortices was investigated. For the other smooth geometries, we employed a standard Chebyshev pseudospectral collocation method. The results showed that the steady-state solution is unique with respect to initial conditions, deformation history, and the value of the diffusivity constant. However, smaller the value of the diffusivity constant is, the more time it takes to reach the steady state.

Keywords: nonequilibrium thermodynamics, planar contraction, polymer solutions, shear banding, two-fluid approach

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Authors: Tine Cencič, Marko Hočevar, Brane Širok

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An experimental investigation has been made to detect cavitation in pump–storage hydro power plant prototype suffering from cavitation in pump mode. Vibrations and acoustic emission on the housing of turbine bearing and pressure fluctuations in the draft tube were measured and the corresponding signals have been recorded and analyzed. The analysis was based on the analysis of high-frequency content of measured variables. The pump-storage hydro power plant prototype has been operated at various input loads and Thoma numbers. Several estimators of cavitation were evaluated according to coefficient of determination between Thoma number and cavitation estimators. The best results were achieved with a compound discharge coefficient cavitation estimator. Cavitation estimators were evaluated in several intervals of frequencies. Also, a prediction of cavitation erosion was made in order to choose the appropriate maintenance and repair periods.

Keywords: cavitation erosion, turbine, cavitation measurement, fluid dynamics

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Authors: Dana Craciun, Daniela Dascalu, Adriana Isvoran

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Phthalates are a class of plastic additives that are used to enhance the physical properties of plastics and as solvents in paintings and some of them proved to be of particular concern for the human health. There are insufficient data concerning the health risks of phthalates and further research on evaluating their effects in humans is needed. As humans are not volunteers for such experiments, computational analysis may be used to predict the biological effects of phthalates in humans. Within this study we have used some computational approaches (SwissADME, admetSAR, FAFDrugs) for predicting the absorption, distribution, metabolization, excretion and toxicity (ADME-Tox) profiles and pharmacokinetics for the most common used phthalates. These computational tools are based on quantitative structure-activity relationship modeling approach. The predictions are further compared to the known effects of each considered phthalate in humans and correlations between computational results and experimental data are discussed. Our data revealed that phthalates are a class of compounds reflecting high toxicity both when ingested and when inhaled, but by inhalation their toxicity is even greater. The predicted harmful effects of phthalates are: toxicity and irritations of the respiratory and gastrointestinal tracts, dyspnea, skin and eye irritations and disruption of the functions of liver and of the reproductive system. Many of investigated phthalates are predicted to be able to inhibit some of the cytochromes involved in the metabolism of numerous drugs and consequently to affect the efficiency of administrated treatments for many diseases and to intensify the adverse drugs reactions. The obtained predictions are in good agreement with clinical data concerning the observed effects of some phthalates in cases of acute exposures. Our study emphasizes the possible health effects of numerous phthalates and underlines the applicability of computational methods for predicting the biological effects of xenobiotics.

Keywords: phthalates, ADME-Tox, pharmacokinetics, biological effects

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Authors: Karla Sanchez-Ortiz, Yunuen Tapia-Torres, John Larsen, Felipe Garcia-Oliva

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Due to food demand production, the use of synthetic nitrogenous fertilizer has increased in agricultural soils to replace the N losses. Nevertheless, the intensive use of synthetic nitrogenous fertilizer in conventional agriculture negatively affects the soil and therefore the environment, so alternatives such as organic agriculture have been proposed for being more environmentally friendly. However, further research in soil is needed to see how agricultural management affects the dynamics of C and N. The objective of this research was to evaluate the C and N dynamics in the soil with three different agricultural management: an agricultural plot with intensive inorganic fertilization, a plot with semi-organic management and an agricultural plot with recent abandonment (2 years). For each plot, the soil C and N dynamics and the enzymatic activity of NAG and β-Glucosidase were characterized. Total C and N concentration of the plant biomass of each site was measured as well. Dissolved organic carbon (DOC) and dissolved organic nitrogen (DON) was higher in abandoned plot, as well as this plot had higher total carbon (TC) and total nitrogen (TN), besides microbial N and microbial C. While the enzymatic activity of NAG and β-Glucosidase was greater in the agricultural plot with inorganic fertilization, as well as nitrate (NO₃) was higher in fertilized plot, in comparison with the other two plots. The aboveground biomass (AB) of maize in the plot with inorganic fertilization presented higher TC and TN concentrations than the maize AB growing in the semiorganic plot, but the C:N ratio was highest in the grass AB in the abandoned plot. The C:N ration in the maize grain was greater in the semi-organic agricultural plot. These results show that the plot under intensive agricultural management favors the loss of soil organic matter and N, degrading the dynamics of soil organic compounds, promoting its fertility depletion.

Keywords: mineralization, nitrogen cycle, soil degradation, soil nutrients

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Authors: Ajay Wadhwa

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A Laboratory course on computational physics is different from the conventional lab course on other topics of physics like Mechanics, Heat, Optics, etc. because it involves active participation of the teacher as well as one-to-one interaction between teacher and the student. The course content requires the teacher to teach programming language as well as numerical methods along with their applications in physics. The task becomes more daunting when about 90% of the students in the class have no previous experience of any programming language. In the presented work, we have described a methodology for conducting the computational physics course by using the Google Drive and Dropitto.me cloud storage services. We have evaluated the performance in a class of sixty students by dividing them equally into four groups. One of the groups was made the peer group on whom the presented methodology was tested. The other groups were taught by using conventional method of classroom lectures. In order to assess our methodology, we analyzed the performance of students in four class tests. A study of certain statistical parameters like the mean, standard deviation, and Z-test hypothesis revealed that the cyber methodology based on cloud storage is more efficient than the conventional method of teaching.

Keywords: computational Physics, Z-test hypothesis, cloud storage, Google drive

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Authors: Abdelhafid Zenati, Mohamed Tadjine

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The mathematical formulation of biomedical problems is an important phase to understand and predict the dynamic of the controlled population. In this paper we perform a stability analysis of a coupled model for healthy and cancerous cells dynamics in Acute Myeloid Leukemia, this represents our first aim. Second, we illustrate the effect of the interconnection between healthy and cancer cells. The PDE-based model is transformed to a nonlinear distributed state space model (delay system). For an equilibrium point of interest, necessary and sufficient conditions of global asymptotic stability are given. Thus, we came up to give necessary and sufficient conditions of global asymptotic stability of the origin and the healthy situation and control of the dynamics of normal hematopoietic stem cells and cancerous during myelode Acute leukemia. Simulation studies are given to illustrate the developed results.

Keywords: distributed delay, global stability, modelling, nonlinear models, PDE, state space

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Authors: Driss Cherqaoui, Nouhaila Ait Lahcen, Ismail Hdoufane, Mehdi Oubahmane, Wissal Liman, Christelle Delaite, Mohammed M. Alanazi

Abstract:

The Ebola virus is a highly contagious and deadly pathogen that causes Ebola virus disease. The Ebola virus glycoprotein (EBOV-GP) is a key factor in viral entry into host cells, making it a critical target for therapeutic intervention. Using a combination of computational approaches, this study focuses on the identification of natural compounds that could serve as potent inhibitors of EBOV-GP. The 3D structure of EBOV-GP was selected, with missing residues modeled, and this structure was minimized and equilibrated. Two large natural compound databases, COCONUT and NPASS, were chosen and filtered based on toxicity risks and Lipinski’s Rule of Five to ensure drug-likeness. Following this, a pharmacophore model, built from 22 reported active inhibitors, was employed to refine the selection of compounds with a focus on structural relevance to known Ebola inhibitors. The filtered compounds were subjected to virtual screening via molecular docking, which identified ten promising candidates (five from each database) with strong binding affinities to EBOV-GP. These compounds were then validated through molecular dynamics simulations to evaluate their binding stability and interactions with the target. The top three compounds from each database were further analyzed using ADMET profiling, confirming their favorable pharmacokinetic properties, stability, and safety. These results suggest that the selected compounds have the potential to inhibit EBOV-GP, offering new avenues for antiviral drug development against the Ebola virus.

Keywords: EBOV-GP, Ebola virus glycoprotein, high-throughput drug screening, molecular docking, molecular dynamics, natural compounds, pharmacophore modeling, virtual screening

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Authors: Stanley Ibuchukwu Onwukwe

Abstract:

Most reservoir in mature oil fields are vulnerable to challenges of water and/or gas coning as the size of their oil column reduces due to long period of oil production. These often result to low oil production and excessive water and/or gas production. Since over 50 years of oil production in the Niger delta, it is apparent that most of the oil fields in the region have reached their mature stages, thereby susceptible to coning tendencies. As a result of these, a good number of wells have been shut-in and abandoned, with significant amount of oil left unproduced. Analysis of the movement of fluid contacts in the reservoir is a significant aspect of reservoir studies and can assist in the management of coning tendencies and production performance of reservoirs in a mature field. This study, therefore, seeks to evaluate the occurrence of coning through the movement of fluid contacts (GOC and OWC) and determine the critical rate for controlling coning tendencies in mature oil field. This study applies the principle of Nodal analysis to calibrate the thin oil column of a reservoir of a mature field, and was graphically evaluated using the Joshi’s equation of critical rate for gas-oil system and oil-water system respectively. A representative Proxy equation was developed and sensitivity analysis carried out to determine the trend of critical rate as the oil column is been depleted. The result shows the trend in the movement of the GOC and OWC, and the critical rate, beyond which will result in excessive water and gas production, resulting to decreasing oil production from the reservoir. This result of this study can be used as a first pass assessment in the development of mature oil field reservoirs anticipated to experience water and/or gas coning during production.

Keywords: coning, fluid contact movement, mature oil field, oil production

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

Abstract:

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

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

Procedia PDF Downloads 181

Authors: Ehan Sabah Shukri, Wirachman Wisnoe

Abstract:

Numerical study is performed to investigate the temperature distribution in an annular diffuser fitted with helical tape hub. Different pitches (Y = 20 mm, and Y = 30 mm) for the helical tape are studied with different heights (H = 20 mm, 22 mm, and 24 mm) to be compared. The geometry of the annular diffuser and the inlet condition for both hub arrangements are kept constant. The result obtains that using helical tape insert with different pitches and different heights will force the temperature to distribute in a helical direction; however the use of helical tape hub with height (H = 22 mm) for both pitches enhance the temperature distribution in a good manner.

Keywords: helical tape, divergent fluid flow, temperature distribution, swirl flow, CFD

Procedia PDF Downloads 447