Search results for: fluid structure interaction multi-physics simulations

Authors: Randy Price, Harbir Antil, Rainald Löhner, Fumiya Togashi

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Chemically reacting flows are common in engineering applications such as hypersonic flow, combustion, explosions, manufacturing process, and environmental assessments. The number of reactions in combustion simulations can exceed 100, making a large number of flow and combustion problems beyond the capabilities of current supercomputers. Motivated by this, deep neural networks (DNNs) will be introduced with the goal of eventually replacing the existing chemistry software packages with DNNs. The DNNs used in this paper are motivated by the Residual Neural Network (ResNet) architecture. In the continuum limit, ResNets become an optimization problem constrained by an ODE. Such a feature allows the use of ODE control techniques to enhance the DNNs. In this work, DNNs are constructed, which update the species un at the nᵗʰ timestep to uⁿ⁺¹ at the n+1ᵗʰ timestep. Parallel DNNs are trained for each species, taking in uⁿ as input and outputting one component of uⁿ⁺¹. These DNNs are applied to multiple species and reactions common in chemically reacting flows such as H₂-O₂ reactions. Experimental results show that the DNNs are able to accurately replicate the dynamics in various situations and in the presence of errors.

Keywords: chemical reacting flows, computational fluid dynamics, ODEs, residual neural networks, ResNets

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Authors: Muhammet Emre Turan, Sait Özçelik, Yavuz Sun

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In railway rails, residual stress was measured and the values of residual stress were associated with hardness and micro structure in this study. At first, three rails as one meter long were taken and residual stresses were measured by cutting method according to the EN 13674-1 standardization. In this study, strain gauge that is an electrical apparatus was used. During the cutting, change in resistance in rail gave us residual stress value via computer program. After residual stress measurement, Brinell hardness distribution were performed for head parts of rails. Thus, the relationship between residual stress and hardness were established. In addition to that, micro structure analysis was carried out by optical microscope. The results show that, the micro structure and hardness value was changed with residual stress.

Keywords: residual stress, hardness, micro structure, rail, strain gauge

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Authors: Sireetorn Kuharat, Anwar Beg

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In this study, multi-mode heat transfer characteristics of spacecraft solar collectors are investigated computationally. Two-dimensional steady-state incompressible laminar Newtonian viscous convection-radiative heat transfer in a rectangular solar collector geometry. The ANSYS FLUENT finite volume code (version 17.2) is employed to simulate the thermo-fluid characteristics. Several radiative transfer models are employed which are available in the ANSYS workbench, including the classical Rosseland flux model and the more elegant P1 flux model. Mesh-independence tests are conducted. Validation of the simulations is conducted with a computational Harlow-Welch MAC (Marker and Cell) finite difference method and excellent correlation. The influence of aspect ratio, Prandtl number (Pr), Rayleigh number (Ra) and radiative flux model on temperature, isotherms, velocity, the pressure is evaluated and visualized in color plots. Additionally, the local convective heat flux is computed and solutions are compared with the MAC solver for various buoyancy effects (e.g. Ra = 10,000,000) achieving excellent agreement. The P1 model is shown to better predict the actual influence of solar radiative flux on thermal fluid behavior compared with the limited Rosseland model. With increasing Rayleigh numbers the hot zone emanating from the base of the collector is found to penetrate deeper into the collector and rises symmetrically dividing into two vortex regions with very high buoyancy effect (Ra >100,000). With increasing Prandtl number (three gas cases are examined respectively hydrogen gas mixture, air and ammonia gas) there is also a progressive incursion of the hot zone at the solar collector base higher into the solar collector space and simultaneously a greater asymmetric behavior of the dual isothermal zones. With increasing aspect ratio (wider base relative to the height of the solar collector geometry) there is a greater thermal convection pattern around the whole geometry, higher temperatures and the elimination of the cold upper zone associated with lower aspect ratio.

Keywords: thermal convection, radiative heat transfer, solar collector, Rayleigh number

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Authors: Shirin Ghasemi

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The structure of Asadi’s poem in Garshasb-Nameh coordinates with the structure of human psyche based on Jung’s perspective. The poetic stories of Asadi in Garshasb-Nameh is contrasted to human psyche according to Jung’s view in psychology which indicated the similarity of poetic structure of stories of Garshasb-Nameh to analytical psychology of Jung. In fact, by studying the stories of this collection the reader travels with him and finds it consistent with the human psyche. To demonstrate this, the story of Jamshid marriage with Kuhrang’s daughter and the story of Garshasb marriage with King’s daughter are selected. These two stories illustrate the poetic structure and the human psyche based on Jung’s analytical psychology perspective.

Keywords: Asadi Tusi, Garshasb-Nameh, Jung, analytical psychology

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Authors: Zicheng Wang

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Offshore wind energy provides a huge potential for the expansion of renewable energies to the coastal countries. High demands are required concerning the shape and type of foundations for offshore wind turbines (OWTs) to find an economically, technically and environmentally-friendly optimal solution. A promising foundation concept is the hybrid foundation system, which consists of a steel plate attached to the outer side of a hollow steel pipe pile. In this study, the bearing behavior of a large diameter foundation is analyzed using a 3-dimensional finite element (FE) model. Non-linear plastic soil behavior is considered. The results of the numerical simulations are compared to highlight the priority of the hybrid foundation to the conventional monopile foundation.

Keywords: hybrid foundation system, mechanical parameters, plastic soil behaviors, numerical simulations

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Authors: Ganesh Meshram, Gloria Biswal

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In this study, we present the numerical investigation of surface wettability on triangular micropillar surfaces by using a two-dimensional (2D) pseudo-potential multiphase lattice Boltzmann method with a D2Q9 model for various interaction parameters of the range varies from -1.40 to -2.50. Initially, simulation of the equilibrium state of a water droplet on a flat surface is considered for various interaction parameters to examine the accuracy of the present numerical model. We then imposed the microscale pillars on the bottom wall of the surface with different heights of the pillars to form the hydrophobic and superhydrophobic surfaces which enable the higher contact angle. The wettability of surfaces is simulated with water droplets of radius 100 lattice units in the domain of 800x800 lattice units. The present study shows that increasing the interaction parameter of the pillared hydrophobic surfaces dramatically reduces the contact area between water droplets and solid walls due to the momentum redirection phenomenon. Contact angles for different values of interaction strength have been validated qualitatively with the analytical results.

Keywords: contact angle, lattice boltzmann method, d2q9 model, pseudo-potential multiphase method, hydrophobic surfaces, wenzel state, cassie-baxter state, wettability

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Authors: S. Etaig, R. Hasan, N. Perera

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This paper analyses the heat transfer performance and fluid flow using different nanofluids in a square enclosure. The energy equation and Navier-Stokes equation are solved numerically using finite volume scheme. The effect of volume fraction concentration on the enhancement of heat transfer has been studied icorporating the Brownian motion; the influence of effective thermal conductivity on the enhancement was also investigated for a range of volume fraction concentration. The velocity profile for different Rayleigh number. Water-Cu, water AL2O3 and water-TiO2 were tested.

Keywords: computational fluid dynamics, natural convection, nanofluid and thermal conductivity

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Authors: Sh. Foroughi, V. Karamzadeh, M. Packirisamy

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This paper presents design and analysis of an electrothermally symmetrical actuated microgripper applicable for performing micro assembly or biological cell manipulation. Integration of micro-optics with microdevice leads to achieve extremely precise control over the operation of the device. Geometry, material, actuation, control, accuracy in measurement and temperature distribution are important factors which have to be taken into account for designing the efficient microgripper device. In this work, analyses of four different geometries are performed by means of COMSOL Multiphysics 5.2 with implementing Finite Element Methods. Then, temperature distribution along the fingertip, displacement of gripper site as well as optical efficiency vs. displacement and electrical potential are illustrated. Results show in addition to the industrial application of this device, the usage of that as a cell manipulator is possible.

Keywords: electro thermal actuator, MEMS, microgripper, MOEMS

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Authors: Hamza Javar Magnier, Robin Curtis

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There have been rapid advances in the upstream processing of protein therapeutics, which has shifted the bottleneck to downstream purification and formulation. Finding liquid formulations with shelf lives of up to two years is increasingly difficult for some of the newer therapeutics, which have been engineered for activity, but their formulations are often viscous, can phase separate, and have a high propensity for irreversible aggregation1. We explore means to develop improved predictive ability from a better understanding of how protein-protein interactions on formulation conditions (pH, ionic strength, buffer type, presence of excipients) and how these impact upon the initial steps in protein self-association and aggregation. In this work, we study the initial steps in the aggregation pathways using a minimal protein model based on square-well potentials and discontinuous molecular dynamics. The effect of model parameters, including range of interaction, stiffness, chain length, and chain sequence, implies that protein models fold according to various pathways. By reducing the range of interactions, the folding- and collapse- transition come together, and follow a single-step folding pathway from the denatured to the native state2. After parameterizing the model interaction-parameters, we developed an understanding of low-temperature conformational properties and fluctuations, and the correlation to the folding transition of proteins in isolation. The model fluctuations increase with temperature. We observe a low-temperature point, below which large fluctuations are frozen out. This implies that fluctuations at low-temperature can be correlated to the folding transition at the melting temperature. Because proteins “breath” at low temperatures, defining a native-state as a single structure with conserved contacts and a fixed three-dimensional structure is misleading. Rather, we introduce a new definition of a native-state ensemble based on our understanding of the core conservation, which takes into account the native fluctuations at low temperatures. This approach permits the study of a large range of length and time scales needed to link the molecular interactions to the macroscopically observed behaviour. In addition, these models studied are parameterized by fitting to experimentally observed protein-protein interactions characterized in terms of osmotic second virial coefficients.

Keywords: protein folding, native-ensemble, conformational fluctuation, aggregation

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Authors: Sami Aboujafar

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Oil recovery in petroleum reservoirs is greatly affected by fluid-rock and fluid-fluid interactions. These interactions directly control rock wettability, capillary pressure and relative permeability curves. Laboratory core-floods and centrifuge experiments were conducted on sandstone and carbonate cores to study the effect of low and high brine salinity and viscosity and oil viscosity on residual saturations and relative permeability. Drainage and imbibition relative permeability in two phase system were measured, refined lab oils with different viscosities, heavy and light, and several brine salinities were used. Sensitivity analysis with different values for the salinity and viscosity of the fluids,, oil and water, were done to investigate the effect of these properties on water/oil relative permeability, residual oil saturation and oil recovery. Experiments were conducted on core material from viscous/heavy and light oil fields. History matching core flood simulator was used to study how the relative permeability curves and end point saturations were affected by different fluid properties using several correlations. Results were compared with field data and literature data. The results indicate that there is a correlation between the oil viscosity and/or brine salinity and residual oil saturation and water relative permeability end point. Increasing oil viscosity reduces the Krw@Sor and increases Sor. The remaining oil saturation from laboratory measurements might be too high due to experimental procedures, capillary end effect and early termination of the experiment, especially when using heavy/viscous oil. Similarly the Krw@Sor may be too low. The effect of wettability on the observed results is also discussed. A consistent relationship has been drawn between the fluid parameters, water/oil relative permeability and residual saturations, and a descriptor may be derived to define different flow behaviors. The results of this work will have application to producing fields and the methodologies developed could have wider application to sandstone and carbonate reservoirs worldwide.

Keywords: history matching core flood simulator, oil recovery, relative permeability, residual saturations

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Authors: Ch. Ramreddy, P. Naveen, D. Srinivasacharya

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The objective of the present study is to investigate the effect of nonlinear temperature and concentration on the mixed convective flow of micropolar fluid over an inclined flat plate in a non-Darcy porous medium in the presence of convective boundary condition. In order to analyze all the essential features, the transformed nonlinear conservation equations are worked out numerically by spectral method. By insisting the comparison between vertical, horizontal and inclined plates, the physical quantities of the flow and its characteristics are exhibited graphically and quantitatively with various parameters. An increase in the coupling number and inclination of angle tend to decrease the skin friction, mass transfer rate and the reverse change is there in wall couple stress and heat transfer rate. The nominal effect on the wall couple stress and skin friction is encountered whereas the significant effect on the local heat and mass transfer rates are found for high enough values of Biot number.

Keywords: convective boundary condition, micropolar fluid, non-darcy porous medium, non-linear convection, spectral method

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Authors: Y. Sunita Rani, Y. Hari Krishna, M. V. Ramana Murthy, K. Sudhaker Reddy

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This article studied effects of radiation and chemical reaction on MHD casson fluoid flow past a Permeable Stretching Sheet in a Porous Medium. Suitable transformations are considered to transform the governing partial differential equations as ordinary ones and then solved by the numerical procedures like Runge- Kutta – Fehlberg shooting technique method. The effects of various governing parameters, on the velocity, temperature and concentration are displayed through graphs and discussed numerically.

Keywords: MHD, Casson fluid, porous medium, permeable stretching sheet

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Authors: Ryspek Usubamatov, Tan San Chin, Sarken Kapaeva

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Productivity of the manufacturing systems depends on technological processes, a technical data of machines and a structure of systems. Technology is presented by the machining mode and data, a technical data presents reliability parameters and auxiliary time for discrete production processes. The term structure of manufacturing systems includes the number of serial and parallel production machines and links between them. Structures of manufacturing systems depend on the complexity of technological processes. Mathematical models of productivity rate for manufacturing systems are important attributes that enable to define best structure by criterion of a productivity rate. These models are important tool in evaluation of the economical efficiency for production systems.

Keywords: productivity, structure, manufacturing systems, structural design

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Authors: Dinesh Kumar Maurya, Sapan Mohan Saini

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A theoretical formalism to calculate the structural, electronic and optical properties of orthorhombic crystals from first principle calculations is described. This is applied first time to new YNi4Si-type DyNi4Si compound. Calculations are performed using full-potential augmented plane wave (FPLAPW) method in the framework of density functional theory (DFT). The Coulomb corrected local-spin density approximation (LSDA+U) in the self-interaction correction (SIC) has been used for exchange-correlation potential. Our optimized results of lattice parameters show good agreement to the previously reported experimental study. Analysis of the calculated band structure of DyNi4Si compound demonstrates their metallic character. We found Ni-3d states mainly contribute to density of states from -5.0 eV to the Fermi level while the Dy-f states peak stands tall in comparison to the small contributions made by the Ni-d and R-d states above Fermi level, which is consistent with experiment, in DNi4Si compound. Our calculated optical conductivity compares well with the experimental data and the results are analyzed in the light of band-to-band transitions. We also report the frequency-dependent refractive index n(ω) and the extinction coefficient k(ω) of the compound.

Keywords: band structure, density of states, optical properties, LSDA+U approximation, YNi4Si- type DyNi4Si compound

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Authors: A. D. Rao, Sachiko Mohanty

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The Internal Waves (IWs) are generated by the flow of barotropic tide over the rapidly varying and steep topographic features like continental shelf slope, subsurface ridges, and the seamounts, etc. The IWs of the tidal frequency are generally known as internal tides. These waves have a significant influence on the vertical density and hence causes mixing in the region. Such waves are also important in submarine acoustics, underwater navigation, offshore structures, ocean mixing and biogeochemical processes, etc. over the shelf-slope region. The seasonal variability of internal tides in the Bay of Bengal with special emphasis on its energetics is examined by using three-dimensional MITgcm model. The numerical simulations are performed for different periods covering August-September, 2013; November-December, 2013 and March-April, 2014 representing monsoon, post-monsoon and pre-monsoon seasons respectively during which high temporal resolution in-situ data sets are available. The model is initially validated through the spectral estimates of density and the baroclinic velocities. From the estimates, it is inferred that the internal tides associated with semi-diurnal frequency are more dominant in both observations and model simulations for November-December and March-April. However, in August, the estimate is found to be maximum near-inertial frequency at all the available depths. The observed vertical structure of the baroclinic velocities and its magnitude are found to be well captured by the model. EOF analysis is performed to decompose the zonal and meridional baroclinic tidal currents into different vertical modes. The analysis suggests that about 70-80% of the total variance comes from Mode-1 semi-diurnal internal tide in both observations as well as in the model simulations. The first three modes are sufficient to describe most of the variability for semidiurnal internal tides, as they represent 90-95% of the total variance for all the seasons. The phase speed, group speed, and wavelength are found to be maximum for post-monsoon season compared to other two seasons. The model simulation suggests that the internal tide is generated all along the shelf-slope regions and propagate away from the generation sites in all the months. The model simulated energy dissipation rate infers that its maximum occurs at the generation sites and hence the local mixing due to internal tide is maximum at these sites. The spatial distribution of available potential energy is found to be maximum in November (20kg/m²) in northern BoB and minimum in August (14kg/m²). The detailed energy budget calculation are made for all the seasons and results are analysed.

Keywords: available potential energy, baroclinic energy flux, internal tides, Bay of Bengal

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Authors: Naseem Uddin

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Impinging jets are used in variety of engineering and industrial applications. This paper is based on numerical simulations of heat transfer by turbulent impinging jet with velocity field excitations using different Reynolds Averaged Navier-Stokes Equations models. Also Detached Eddy Simulations are conducted to investigate the differences in the prediction capabilities of these two simulation approaches. In this paper the excited jet is simulated in non-commercial CFD code OpenFOAM with the goal to understand the influence of dynamics of impinging jet on heat transfer. The jet’s frequencies are altered keeping in view the preferred mode of the jet. The Reynolds number based on mean velocity and diameter is 23,000 and jet’s outlet-to-target wall distance is 2. It is found that heat transfer at the target wall can be influenced by judicious selection of amplitude and frequencies.

Keywords: excitation, impinging jet, natural frequency, turbulence models

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Authors: Junting Xiang, Jörg Uwe Schlüter, Fei Duan

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The miniaturization of gas turbines promises many advantages. Miniature gas turbines can be used for local power generation or the propulsion of small aircraft, such as UAV and MAV. However, experience shows that the miniaturization of conventional gas turbines, which are optimized at their current large size, leads to a substantial loss of efficiency and performance at smaller scales. This may be due to a number of factors, such as the Reynolds-number effect, the increased heat transfer, and manufacturing tolerances. In the present work, we focus on computational investigations of the Reynolds number effect and the wall heat transfer on the performance of axial compressor during its size change. The NASA stage 35 compressors are selected as the configuration in this study and Computational Fluid Dynamics (CFD) is used to carry out the miniaturization process and simulations. We perform parameter studies on the effect of Reynolds number and wall thermal conditions. Our results indicate a decrease of efficiency, if the compressor is miniaturized based on its original geometry due to the increase of viscous effects. The increased heat transfer through wall has only a small effect and will actually benefit compressor performance based on our study.

Keywords: axial compressor, CFD, heat transfer, miniature gas turbines, Reynolds number

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Authors: Khalil Ur Rehman, M. Y. Malik, Usman Ali

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In this paper, the problem proposed by Von Karman is treated in the attendance of additional flow field effects when the liquid is spaced above the rotating rigid disk. To be more specific, a purely viscous fluid flow yield by rotating rigid disk with Navier’s condition is considered in both magnetohydrodynamic and hydrodynamic frames. The rotating flow regime is manifested with heat source/sink and chemically reactive species. Moreover, the features of thermophoresis and Brownian motion are reported by considering nanofluid model. The flow field formulation is obtained mathematically in terms of high order differential equations. The reduced system of equations is solved numerically through self-coded computational algorithm. The pertinent outcomes are discussed systematically and provided through graphical and tabular practices. A simultaneous way of study makes this attempt attractive in this sense that the article contains dual framework and validation of results with existing work confirms the execution of self-coded algorithm for fluid flow regime over a rotating rigid disk.

Keywords: Navier’s condition, Newtonian fluid model, chemical reaction, heat source/sink

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Authors: Amanbek Jainakov, Abdikerim Kurbanaliev

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The work presents the results of mathematical modeling of large-scale flows in areas with a complex topographic relief. The Reynolds-averaged Navier—Stokes equations constitute the basis of the three-dimensional unsteady modeling. The well-known Volume of Fluid method implemented in the solver interFoam of the open package OpenFOAM 2.3 is used to track the free-boundary location. The mathematical model adequacy is checked by comparing with experimental data. The efficiency of the applied technology is illustrated by the example of modeling the breakthrough of the dams of the Andijan (Uzbekistan) and Papan (near the Osh town, Kyrgyzstan) reservoir.

Keywords: three-dimensional modeling, free boundary, the volume-of-fluid method, dam break, flood, OpenFOAM

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Authors: P. Naderi, M. N. Ouarzazi, S. C. Hirata, H. Ben Hamed, H. Beji

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The stability of mixed convection in a Newtonian fluid medium heated from below and cooled from above, also known as the Poiseuille-Rayleigh-Bénard problem, has been extensively investigated in the past decades. To our knowledge, mixed convection in porous media has received much less attention in the published literature. The present paper extends the mixed convection problem in porous media for the case of a viscoelastic fluid flow owing to its numerous environmental and industrial applications such as the extrusion of polymer fluids, solidification of liquid crystals, suspension solutions and petroleum activities. Without a superimposed through-flow, the natural convection problem of a viscoelastic fluid in a saturated porous medium has already been treated. The effects of the viscoelastic properties of the fluid on the linear and nonlinear dynamics of the thermoconvective instabilities have also been treated in this work. Consequently, the elasticity of the fluid can lead either to a Hopf bifurcation, giving rise to oscillatory structures in the strongly elastic regime, or to a stationary bifurcation in the weakly elastic regime. The objective of this work is to examine the influence of the main horizontal flow on the linear and characteristics of these two types of instabilities. Under the Boussinesq approximation and Darcy's law extended to a viscoelastic fluid, a temporal stability approach shows that the conditions for the appearance of longitudinal rolls are identical to those found in the absence of through-flow. For the general three-dimensional (3D) perturbations, a Squire transformation allows the deduction of the complex frequencies associated with the 3D problem using those obtained by solving the two-dimensional one. The numerical resolution of the eigenvalue problem concludes that the through-flow has a destabilizing effect and selects a convective configuration organized in purely transversal rolls which oscillate in time and propagate in the direction of the main flow. In addition, by using the mathematical formalism of absolute and convective instabilities, we study the nature of unstable three-dimensional disturbances. It is shown that for a non-vanishing through-flow, general three-dimensional instabilities are convectively unstable which means that in the absence of a continuous noise source these instabilities are drifted outside the porous medium, and no long-term pattern is observed. In contrast, purely transversal rolls may exhibit a transition to absolute instability regime and therefore affect the porous medium everywhere including in the absence of a noise source. The absolute instability threshold, the frequency and the wave number associated with purely transversal rolls are determined as a function of the Péclet number and the viscoelastic parameters. Results are discussed and compared to those obtained from laboratory experiments in the case of Newtonian fluids.

Keywords: instability, mixed convection, porous media, and viscoelastic fluid

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Authors: Monika Konieczyńska, Joanna Fajfer, Olga Lipińska

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In Poland works related to the exploration and prospection of unconventional hydrocarbons (natural gas accumulated in the Silurian shale formations) started in 2007, based on the experience of the other countries that have created new possibilities for the use of existing hydrocarbons resources. The highly water-consuming process of hydraulic fracturing is required for the exploitation of shale gas which implies a need to ensure large volume of water available. As a result considerable amount of mining waste is generated, particularly liquid waste, i.e. flowback fluid with variable chemical composition. The chemical composition of the flowback fluid depends on the composition of the fracturing fluid and the chemistry of the fractured geological formations. Typically, flowback fluid is highly salinated, can be enriched in heavy metals, including rare earth elements, naturally occurring radioactive materials and organic compounds. The generated fluids considered as the extractive waste should be properly managed in the recovery or disposal facility. Problematic issue is both high hydration of waste as well as their variable chemical composition. Also the limited capacity of currently operating facilities is a growing problem. Based on the estimates, currently operating facilities will not be sufficient for the need of waste disposal when extraction of unconventional hydrocarbons starts. Further more, the content of metals in flowback fluids including rare earth elements is a considerable incentive to develop technology of metals recovery. Also recycling is a key factor in terms of selection of treatment process, which should provide that the thresholds required for reuse are met. The paper will present the study of the flowback fluids chemical composition, based on samples from hydraulic fracturing processes performed in Poland. The scheme of flowback fluid cleaning and recovering technology will be reviewed along with a discussion of the results and an assessment of environmental impact, including all generated by-products. The presented technology is innovative due to the metal recovery, as well as purified water supply for hydraulic fracturing process, which is significant contribution to reducing water consumption.

Keywords: environmental impact, flowback fluid, management of special waste streams, metals recovery, shale gas

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Authors: Rebecca J. Hafner, Daniel Read, David Elmes

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The current research applies decision making theory in order to address the problem of increasing uptake of energy-efficient technologies in the market place, where uptake is currently slower than one might predict following rational choice models. Specifically, in two studies we apply the alignable/non-alignable features effect and explore the impact of varying information structure on the consumers’ preference for standard versus energy efficient technologies. As researchers in the Interdisciplinary centre for Storage, Transformation and Upgrading of Thermal Energy (i-STUTE) are currently developing energy efficient heating systems for homes and businesses, we focus on the context of home heating choice, and compare preference for a standard condensing boiler versus an energy efficient heat pump, according to experimental manipulations in the structure of prior information. In Study 1, we find that people prefer stronger alignable features when options are similar; an effect which is mediated by an increased tendency to infer missing information is the same. Yet, in contrast to previous research, we find no effects of alignability on option preference when options differ. The advanced methodological approach used here, which is the first study of its kind to randomly allocate features as either alignable or non-alignable, highlights potential design effects in previous work. Study 2 is designed to explore the interaction between alignability and construal level as an explanation for the shift in attentional focus when options differ. Theoretical and applied implications for promoting energy efficient technologies are discussed.

Keywords: energy-efficient technologies, decision-making, alignability effects, construal level theory, CO2 reduction

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Authors: Evdokia K. Oikonomou, Nikolay Christov, Galder Cristobal, Graziana Messina, Giovani Marletta, Laurent Heux, Jean-Francois Berret

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Fabric softeners are aqueous formulations that contain ~10 wt. % double tailed cationic surfactants. Here, a formulation in which 50% surfactant was replaced with low quantities of natural guar polymers was developed. Thanks to the reduced surfactant quantity this product has less environmental impact while the guars presence was found to maintain the product’s performance. The objective of this work is to elucidate the effect of the guar polymers on the softener deposition and the adsorption mechanism on the cotton surface. The surfactants in these formulations are assembled into large distributed (0.1 – 1 µm) vesicles that are stable in the presence of guars and upon dilution. The effect of guars on the vesicles adsorption on cotton was first estimated by using cellulose nanocrystals (CNC) as a stand-in for cotton. The dispersion of CNC in water permits to follow the interaction between the vesicles, guars, and CNC in the bulk. It was found that guars enhance the deposition on CNC and that the vesicles are deposited intactly on the fibers driven by electrostatics. The mechanism of the vesicles/guars adsorption on cellulose fibers was identified by quartz crystal microbalance with dissipation monitoring. It was found that the guars increase the surfactant deposited quantity, in agreement with the results in the bulk. Also, the structure of the adsorbed surfactant on the fibers' surfaces (vesicle or bilayer) was influenced by the guars presence. Deposition studies on cotton fabrics were also conducted. Attenuated total reflection and scanning electron microscopy were used to study the effect of the polymers on this deposition. Finally, fluorescent microscopy was used to follow the adsorption of surfactant vesicles, labeled with a fluorescent dye, on cotton fabrics in water. It was found that, in the presence or not of polymers, the surfactant vesicles are adsorbed on fiber maintaining their vesicular structure in water (supported vesicular bilayer structure). The guars influence this process. However, upon drying the vesicles are transformed into bilayers and eventually wrap the fibers (supported lipid bilayer structure). This mechanism is proposed for the adsorption of vesicular conditioner on cotton fiber and can be affected by the presence of polymers.

Keywords: cellulose nanocrystals, cotton fibers, fabric softeners, guar polymers, surfactant vesicles

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Authors: Binyam Teferi

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Numerical and theoretical analysis of mixed convection flow of magneto- hydrodynamics micropolar fluid with stretching capillary in the presence of thermal radiation, chemical reaction, viscous dissipation, and heat generation/ absorption have been studied. The non-linear partial differential equations of momentum, angular velocity, energy, and concentration are converted into ordinary differential equations using similarity transformations which can be solved numerically. The dimensionless governing equations are solved by using Runge Kutta fourth and fifth order along with the shooting method. The effect of physical parameters viz., micropolar parameter, unsteadiness parameter, thermal buoyancy parameter, concentration buoyancy parameter, Hartmann number, spin gradient viscosity parameter, microinertial density parameter, thermal radiation parameter, Prandtl number, Eckert number, heat generation or absorption parameter, Schmidt number and chemical reaction parameter on flow variables viz., the velocity of the micropolar fluid, microrotation, temperature, and concentration has been analyzed and discussed graphically. MATLAB code is used to analyze numerical and theoretical facts. From the simulation study, it can be concluded that an increment of micropolar parameter, Hartmann number, unsteadiness parameter, thermal and concentration buoyancy parameter results in decrement of velocity flow of micropolar fluid; microrotation of micropolar fluid decreases with an increment of micropolar parameter, unsteadiness parameter, microinertial density parameter, and spin gradient viscosity parameter; temperature profile of micropolar fluid decreases with an increment of thermal radiation parameter, Prandtl number, micropolar parameter, unsteadiness parameter, heat absorption, and viscous dissipation parameter; concentration of micropolar fluid decreases as unsteadiness parameter, Schmidt number and chemical reaction parameter increases. Furthermore, computational values of local skin friction coefficient, local wall coupled coefficient, local Nusselt number, and local Sherwood number for different values of parameters have been investigated. In this paper, the following important results are obtained; An increment of micropolar parameter and Hartmann number results in a decrement of velocity flow of micropolar fluid. Microrotation decreases with an increment of the microinertial density parameter. Temperature decreases with an increasing value of the thermal radiation parameter and viscous dissipation parameter. Concentration decreases as the values of Schmidt number and chemical reaction parameter increases. The coefficient of local skin friction is enhanced with an increase in values of both the unsteadiness parameter and micropolar parameter. Increasing values of unsteadiness parameter and micropolar parameter results in an increment of the local couple stress. An increment of values of unsteadiness parameter and thermal radiation parameter results in an increment of the rate of heat transfer. As the values of Schmidt number and unsteadiness parameter increases, Sherwood number decreases.

Keywords: thermal radiation, chemical reaction, viscous dissipation, heat absorption/ generation, similarity transformation

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Authors: M. Ibrir, S. Berri, S. Lakel, D. Maouche And Y. Medkour

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We have performed first-principle calculations of the structural, electronic and magnetic properties of KFeF3, KCoF3, KMnF3, KVF3, using full-potential linearized augmented plane-wave (FP-LAPW) scheme within GGA. Features such as the lattice constant, bulk modulus and its pressure derivative are reported. Also, we have presented our results of the band structure and the density of states. The magnetic moments of KFeF3, KCoF3, KMnF3, KVF3 compounds are in most came from the exchange-splitting of X-3d orbital.

Keywords: Ab initio calculations, electronic structure, magnetic materials

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Authors: Diego Luján Villarreal

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Retinal prosthetic devices aim to repair some vision in visual impairment patients by stimulating electrically neural cells in the visual system. In this study, the 3D linear electrode carrier is presented. A simulation framework was developed by placing the 3D carrier 1 mm away from the fovea center at the highest-density cell. Cell stimulation is verified in COMSOL Multiphysics by developing a 3D computational model which includes the relevant retinal interface elements and dynamics of the voltage-gated ionic channels. Current distribution resulting from low threshold amplitudes produces a small volume equivalent to the volume confined by individual cells at the highest-density cell using small-sized electrodes. Delicate retinal tissue is protected by excessive charge density

Keywords: retinal prosthetic devices, visual devices, retinal implants., visual prosthetic devices

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Authors: Paramita Banerjee, K. R. S. Chandrakumar, G. P. Das

Abstract:

Bulk MgH2 has drawn much attention for the purpose of hydrogen storage because of its high hydrogen storage capacity (~7.7 wt %) as well as low cost and abundant availability. However, its practical usage has been hindered because of its high hydrogen desorption enthalpy (~0.8 eV/H2 molecule), which results in an undesirable desorption temperature of 3000C at 1 bar H2 pressure. To surmount the limitations of bulk MgH2 for the purpose of hydrogen storage, a detailed first-principles density functional theory (DFT) based study on the structure and stability of neutral (Mgm) and positively charged (Mgm+) Mg nanoclusters of different sizes (m = 2, 4, 8 and 12), as well as their interaction with molecular hydrogen (H2), is reported here. It has been found that due to the absence of d-electrons within the Mg atoms, hydrogen remained in molecular form even after its interaction with neutral and charged Mg nanoclusters. Interestingly, the H2 molecules do not enter into the interstitial positions of the nanoclusters. Rather, they remain on the surface by ornamenting these nanoclusters and forming new structures with a gravimetric density higher than 15 wt %. Our observation is that the inclusion of Grimme’s DFT-D3 dispersion correction in this weakly interacting system has a significant effect on binding of the H2 molecules with these nanoclusters. The dispersion corrected interaction energy (IE) values (0.1-0.14 eV/H2 molecule) fall in the right energy window, that is ideal for hydrogen storage. These IE values are further verified by using high-level coupled-cluster calculations with non-iterative triples corrections i.e. CCSD(T), (which has been considered to be a highly accurate quantum chemical method) and thereby confirming the accuracy of our ‘dispersion correction’ incorporated DFT calculations. The significance of the polarization and dispersion energy in binding of the H2 molecules are confirmed by performing energy decomposition analysis (EDA). A total of 16, 24, 32 and 36 H2 molecules can be attached to the neutral and charged nanoclusters of size m = 2, 4, 8 and 12 respectively. Ab-initio molecular dynamics (AIMD) simulation shows that the outermost H2 molecules are desorbed at a rather low temperature viz. 150 K (-1230C) which is expected. However, complete dehydrogenation of these nanoclusters occur at around 1000C. Most importantly, the host nanoclusters remain stable up to ~500 K (2270C). All these results on the adsorption and desorption of molecular hydrogen with neutral and charged Mg nanocluster systems indicate towards the possibility of reducing the dehydrogenation temperature of bulk MgH2 by designing new Mg-based nano materials which will be able to adsorb molecular hydrogen via this weak Mg-H2 interaction, rather than the strong Mg-H bonding. Notwithstanding the fact that in practical applications, these interactions will be further complicated by the effect of substrates as well as interactions with other clusters, the present study has implications on our fundamental understanding to this problem.

Keywords: density functional theory, DFT, hydrogen storage, molecular dynamics, molecular hydrogen adsorption, nanoclusters, physisorption

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Authors: Titus A. Beu

Abstract:

Many modern gene-delivery protocols rely on condensed complexes of DNA with polycations to introduce the genetic payload into cells by endocytosis. In particular, polyethyleneimine (PEI) stands out by a high buffering capacity (enabling the efficient condensation of DNA) and relatively simple fabrication. Realistic computational studies can offer essential insights into the formation process of DNA-PEI polyplexes, providing hints on efficient designs and engineering routes. We present comprehensive computational investigations of solvated PEI and DNA-PEI polyplexes involving calculations at three levels: ab initio, all-atom (AA), and coarse-grained (CG) molecular mechanics. In the first stage, we developed a rigorous AA CHARMM (Chemistry at Harvard Macromolecular Mechanics) force field (FF) for PEI on the basis of accurate ab initio calculations on protonated model pentamers. We validated this atomistic FF by matching the results of extensive molecular dynamics (MD) simulations of structural and dynamical properties of PEI with experimental data. In a second stage, we developed a CG MARTINI FF for PEI by Boltzmann inversion techniques from bead-based probability distributions obtained from AA simulations and ensuring an optimal match between the AA and CG structural and dynamical properties. In a third stage, we combined the developed CG FF for PEI with the standard MARTINI FF for DNA and performed comprehensive CG simulations of DNA-PEI complex formation and condensation. Various technical aspects which are crucial for the realistic modeling of DNA-PEI polyplexes, such as options of treating electrostatics and the relevance of polarizable water models, are discussed in detail. Massive CG simulations (with up to 500 000 beads) shed light on the mechanism and provide time scales for DNA polyplex formation independence of PEI chain size and protonation pattern. The DNA-PEI condensation mechanism is shown to primarily rely on the formation of DNA bundles, rather than by changes of the DNA-strand curvature. The gained insights are expected to be of significant help for designing effective gene-delivery applications.

Keywords: DNA condensation, gene-delivery, polyethylene-imine, molecular dynamics.

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Authors: Emmanuel Nkemakolam Okwuduba, Fransica Chinelo Offiah

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The technique of teaching chemistry to students is one of the determining factors towards their achievement. Thus, the study investigated the relationship between classroom interaction patterns and students’ achievement in Chemistry. The purpose of this study was to identify patterns of interaction in an observed chemistry classroom, determine the amount of teacher talk, student talk and period of silence and to find out the relationship between them and the mean achievement scores of students. Five research questions and three hypotheses guided the study. The study was a correlational survey. The sample consisted of 450 (212males and 238 females) senior secondary one students and 12 (5males and 7 females) chemistry teachers drawn from 12 selected secondary schools in Awka Education Zone of Anambra state. In each of the 12 selected schools, an intact class was used. Science Interaction Category (SIC) and Chemistry Achievement Test (CAT) were developed, validated and used for data collection. Each teacher was observed three times and the interaction patterns coded using a coding sheet containing the Science Interaction Category. At the end of the observational period, the Chemistry Achievement Test (for collection of data on students’ achievement in chemistry) was administered on the students. Frequencies, percentage, mean, standard deviation and Pearson product moment correlation were used for data analysis. The result showed that the percentages of teacher talk, student talk and silence were 59.6%, 37.6% and 2.8% respectively. The Pearson correlation coefficient(r) for teacher talk, student talk and silence were -0.61, 0.76 and-0.18 respectively. The result showed negative and significant relationship between teacher talk and mean achievement scores of students; positive and significant relationship between student talk and mean achievement scores of students but there is no relationship between period of silence and mean achievement scores of students at 0.05 significant levels. The following recommendations were made based on the findings: teachers should establish high level of student talk through initiation and response as it promotes involvement and enhances achievement.

Keywords: academic achievement, chemistry, classroom, interactions patterns

Procedia PDF Downloads 293

Authors: Mir Ahmad Lashteh Neshaei, Hamed Afsoos Biria, Ata Ghabraei, Mir Abdolhamid Mehrdad

Abstract:

Awareness of effective land using issues in coastal area including protection of natural ecosystems and coastal environment due to the increasing of human life along the coast is of great importance. There are numerous valuable structures and heritages which are located in defence sites and waterfront area. Marine structures such as groins, sea walls and detached breakwaters are constructed in coast to improve the coast stability against bed erosion due to changing wave and climate pattern. Marine mechanisms and interaction with the shore protection structures need to be intensively studied. Groins are one of the most prominent structures that are used in shore protection to create a safe environment for coastal area by maintaining the land against progressive coastal erosion. The main structural function of a groin is to control the long shore current and littoral sediment transport. This structure can be submerged and provide the necessary beach protection without negative environmental impact. However, for submerged structures adopted for beach protection, the shoreline response to these structures is not well understood at present. Nowadays, modelling and computer simulation are used to assess beach morphology in the vicinity of marine structures to reduce their environmental impact. The objective of this study is to predict the beach morphology in the vicinity of submerged groins and comparison with non-submerged groins with focus on a part of the coast located in Dahane sar Sefidrood, Guilan province, Iran where serious coast erosion has occurred recently. The simulations were obtained using a one-line model which can be used as a first approximation of shoreline prediction in the vicinity of groins. The results of the proposed model are compared with field measurements to determine the shape of the coast. Finally, the results of the present study show that using submerged groins can have a good efficiency to control the beach erosion without causing severe environmental impact to the coast. The important outcome from this study can be employed in optimum designing of defence sites in the coastal cities to improve their efficiency in terms of re-using the heritage lands.

Keywords: submerged structures, groin, shore protective structures, coastal cities

Procedia PDF Downloads 301