Search results for: Gurtin-Murdoch surface model

Authors: Liu-Chao Qiu

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The damage caused by surge waves generated in water bodies by flow-like landslides can be very high in terms of human lives and economic losses. The complicated phenomena occurred in this highly unsteady process are difficult to model because three interacting phases: air, water and sediment are involved. The problem therefore is challenging since the effects of non-Newtonian fluid describing the rheology of the flow-like landslides, multi-phase flow and free surface have to be included in the simulation. In this work, the commercial computational fluid dynamics (CFD) package FLUENT is used to model the surge waves due to flow-like landslides. The comparison between the numerical results and experimental data reported in the literature confirms the accuracy of the method.

Keywords: flow-like landslide, surge wave, VOF, non-Newtonian fluids, multi-phase flows, free surface flow

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Authors: J. Kundrák, I. Sztankovics, K. Gyáni

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In addition to the increase of the material removal rate or surface rate, or the improvement of the surface quality, which are the main aims of the development of manufacturing technology, a growing number of other manufacturing requirements have appeared in the machining of workpiece surfaces. Among these, it is becoming increasingly dominant to generate a surface topography in finishing operations which meet more closely the needs of operational requirements. These include the examination of the surface periodicity and/or ensuring that the twist structure values are within the limits (or even preventing its occurrence) in specified cases such as on the sealing surfaces of rotating shafts or on the inside working surfaces of needle roller bearings. In the view of the measurement, the twist has different parameters from surface roughness, which must be determined for the machining procedures. Therefore in this paper the alteration of the theoretical values of the parameters determining twist structure are studied as a function of the kinematic properties.

Keywords: kinematic parameters, rotational turning, surface topography, twist structure

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Authors: Shahbaz G. Hassan

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Water quality models are very important to predict the changes in surface water quality for environmental management. The aim of this paper is to give an overview of the water qualities, and to provide directions for selecting models in specific situation. Water quality models include one kind of model based on a mechanistic approach, while other models simulate water quality without considering a mechanism. Mechanistic models can be widely applied and have capabilities for long-time simulation, with highly complexity. Therefore, more spaces are provided to explain the principle and application experience of mechanistic models. Mechanism models have certain assumptions on rivers, lakes and estuaries, which limits the application range of the model, this paper introduces the principles and applications of water quality model based on the above three scenarios. On the other hand, mechanistic models are more easily to compute, and with no limit to the geographical conditions, but they cannot be used with confidence to simulate long term changes. This paper divides the empirical models into two broad categories according to the difference of mathematical algorithm, models based on artificial intelligence and models based on statistical methods.

Keywords: empirical models, mathematical, statistical, water quality

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Authors: Mei Yuin Joanne Wee, Rosli Md. Illias

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Cell surface display is the expression of a protein with an anchoring motif on the surface of the cell. This approach offers advantages when used in bioconversion in terms of easier purification steps and more efficient enzymatic reaction. A surface display system using ice nucleation protein (InaA) from Erwina ananas as an anchoring motif has been constructed to display xylanase (xyl) on the surface of Escherischia coli. The InaA was truncated so that it is made up of the N- and C-terminal domain (INPANC-xyl) and it has successfully directed xylanase to the surface of the cell. A study was also done on xylanase fused to two other ice nucleation proteins, InaK (INPKNC-xyl) and InaZ (INPZNC-xyl) from Pseudomonas syringae KCTC 1832 and Pseudomonas syringae S203 respectively. Surface localization of the fusion protein was verified using SDS-PAGE and Western blot on the cell fractions and all anchoring motifs were successfully displayed on the outer membrane of E. coli. Upon comparison, whole-cell activity of INPANC-xyl was more than six and five times higher than INPKNC-xyl and INPZNC-xyl respectively. Furthermore, the expression of INPANC-xyl on the surface of E. coli did not inhibit the growth of the cell. This is the first report of surface display system using ice nucleation protein, InaA from E. ananas. From this study, this anchoring motif offers an attractive alternative to the current surface display systems.

Keywords: cell surface display, Escherischia coli, ice nucleation protein, xylanase

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Authors: Neel K. Shah

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

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

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Authors: C.W. Kan

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This paper investigates the use of atmospheric pressure plasma for improving the surface hydrophobicity of polyurethane synthetic leather with tetramethylsilane (TMS). The atmospheric pressure plasma treatment with TMS is a single-step process to enhance the hydrophobicity of polyurethane synthetic leather. The hydrophobicity of the treated surface was examined by contact angle measurement. The physical and chemical surface changes were evaluated by scanning electron microscopy (SEM) and infrared spectroscopy (FTIR). The purpose of this paper is to provide learning materials for understanding how to use atmospheric pressure plasma in the textile finishing process to transform a hydrophilic surface to hydrophobic.

Keywords: Learning materials, atmospheric pressure plasma treatment, hydrophobic, hydrophilic, surface

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Authors: Houssam Hijazi, Laurent Cantrel, Jean-François Paul

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Periodic DFT calculations were performed to study the chemistry of CsI particles and the possible release of volatile iodine from CsI surfaces for nuclear safety interest. The results show that water adsorbs at low temperature associatively on the (011) surface of CsI, while water desorbs at higher temperatures. On the other hand, removing iodine species from the surface requires oxidizing the surface one time for each removed iodide atom. The activation energy of removing I₂ from the surface in the presence of two OH is 1,2 eV.

Keywords: aerosols, CSI, reactivity, DFT, water adsorption

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Authors: Houcine Naim, Abdelatif Hassini, Noureddine Benabadji, Alex Van Den Bossche

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In this paper, two models to estimate the overall monthly average daily radiation on a horizontal surface were applied to the site of Oran (35.38 ° N, 0.37 °W). We present a comparison between the first one is a regression equation of the Angstrom type and the second model is developed by the present authors some modifications were suggested using as input parameters: the astronomical parameters as (latitude, longitude, and altitude) and meteorological parameters as (relative humidity). The comparisons are made using the mean bias error (MBE), root mean square error (RMSE), mean percentage error (MPE), and mean absolute bias error (MABE). This comparison shows that the second model is closer to the experimental values that the model of Angstrom.

Keywords: meteorology, global radiation, Angstrom model, Oran

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Authors: Yulii D. Shikhmurzaev

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The modelling of the non-isothermal free-surface flows coupled with the solidification process has become the topic of intensive research with the advent of additive manufacturing, where complex 3-dimensional structures are produced by successive deposition and solidification of microscopic droplets of different materials. The issue is that both the spreading of liquids over solids and the propagation of the solidification front into the fluid and along the solid substrate pose fundamental difficulties for their mathematical modelling. The first of these processes, known as ‘dynamic wetting’, leads to the well-known ‘moving contact-line problem’ where, as shown recently both experimentally and theoretically, the contact angle formed by the free surfac with the solid substrate is not a function of the contact-line speed but is rather a functional of the flow field. The modelling of the propagating solidification front requires generalization of the classical Stefan problem, which would be able to describe the onset of the process and the non-equilibrium regime of solidification. Furthermore, given that both dynamic wetting and solification occur concurrently and interactively, they should be described within the same conceptual framework. The present work addresses this formidable problem and presents a mathematical model capable of describing the key element of additive manufacturing in a self-consistent and singularity-free way. The model is illustrated simple examples highlighting its main features. The main idea of the work is that both dynamic wetting and solidification, as well as some other fluid flows, are particular cases in a general class of flows where interfaces form and/or disappear. This conceptual framework allows one to derive a mathematical model from first principles using the methods of irreversible thermodynamics. Crucially, the interfaces are not considered as zero-mass entities introduced using Gibbsian ‘dividing surface’ but the 2-dimensional surface phases produced by the continuum limit in which the thickness of what physically is an interfacial layer vanishes, and its properties are characterized by ‘surface’ parameters (surface tension, surface density, etc). This approach allows for the mass exchange between the surface and bulk phases, which is the essence of the interface formation. As shown numerically, the onset of solidification is preceded by the pure interface formation stage, whilst the Stefan regime is the final stage where the temperature at the solidification front asymptotically approaches the solidification temperature. The developed model can also be applied to the flow with the substrate melting as well as a complex flow where both types of phase transition take place.

Keywords: dynamic wetting, interface formation, phase transition, solidification

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Authors: M. Hadi Bordbar, Matthew England, Alex Sen Gupta, Agus Santoso, Andrea Taschetto, Thomas Martin, Wonsun Park, Mojib Latif

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Climate models generally simulate long-term reductions in the Pacific Walker Circulation with increasing atmospheric greenhouse gases. However, over two recent decades (1992-2011) there was a strong intensification of the Pacific Trade Winds that is linked with a slowdown in global surface warming. Using large ensembles of multiple climate models forced by increasing atmospheric greenhouse gas concentrations and starting from different ocean and/or atmospheric initial conditions, we reveal very diverse 20-year trends in the tropical Pacific climate associated with a considerable uncertainty in the globally averaged surface air temperature (SAT) in each model ensemble. This result suggests low confidence in our ability to accurately predict SAT trends over 20-year timescale only from external forcing. We show, however, that the uncertainty can be reduced when the initial oceanic state is adequately known and well represented in the model. Our analyses suggest that internal variability in the Pacific trade winds can mask the anthropogenic signal over a 20-year time frame, and drive transitions between periods of accelerated global warming and temporary slowdown periods.

Keywords: trade winds, walker circulation, hiatus in the global surface warming, internal climate variability

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Authors: Fatima Bellali, Mariem Kharroubi

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Fish scale wastes are one of the main sources of production of value-added products such as collagen. The main aim of this study is to investigate the optimization conditions of the sardine scale deproteinization using response surface methodology (RSM) on a pilot scale. In order to look for the optimal conditions, a Box–Behnken-based design of experiment (DOE) method was carried out. The model predicted values of product coal ash content were in good agreement with the experiment values (R2 = 0.9813). Finally, model-based optimization was carried out to identify the operating parameters (reaction time=4h and the solid-liquid ratio= 1/10) and to obtain the lowest collagen content.

Keywords: pilot scale, Plackett and Burman design, fish waste, deproteinization

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Authors: Sudip Sudhir Godbole

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In transmission line surface potential gradient is a critical design parameter for planning overhead line, as it determines the level of corona loss (CL), radio interference (RI) and audible noise (AN).With increase of transmission line voltage level bulk power transfer is possible, using bundle conductor configuration used, it is more complex to find accurate surface stress in bundle configuration. The majority of existing models for surface gradient calculations are based on analytical methods which restrict their application in simulating complex surface geometry. This paper proposes a novel technique which utilizes both analytical and numerical procedure to predict the surface gradient. One of 400 kV transmission line configurations has been selected as an example to compare the results for different methods. The different strand shapes are a key variable in determining.

Keywords: surface gradient, Maxwell potential coefficient method, market and Mengele’s method, successive images method, charge simulation method, finite element method

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Authors: H. M. Mohammad, A. Martin, N. Brown, N. Hodson, P. Hill, E. Roberts

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Graphite intercalation compound (GIC) has been demonstrated to be a useful, low capacity and rapid adsorbent for the removal of organic micropollutants from water. The high electrical conductivity and low capacity of the material lends itself to electrochemical regeneration. Following electrochemical regeneration, equilibrium loading under similar conditions is reported to exceed that achieved by the fresh adsorbent. This behavior is reported in terms of the regeneration efficiency being greater than 100%. In this work, surface analysis techniques are employed to investigate the material in three states: ‘Fresh’, ‘Loaded’ and ‘Regenerated’. ‘Fresh’ GIC is shown to exhibit a hydrogen and oxygen rich surface layer approximately 150 nm thick. ‘Loaded’ GIC shows a similar but slightly thicker surface layer (approximately 370 nm thick) and significant enhancement in the hydrogen and oxygen abundance extending beyond 600 nm from the surface. 'Regenerated’ GIC shows an oxygen rich layer, slightly thicker than the fresh case at approximately 220 nm while showing a very much lower hydrogen enrichment at the surface. Results demonstrate that while the electrochemical regeneration effectively removes the phenol model pollutant, it also oxidizes the exposed carbon surface. These results may have a significant impact on the estimation of adsorbent life.

Keywords: graphite, adsorbent, electrochemical, regeneration, phenol

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Authors: Jian-Jun Shu

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A cold, thin film of liquid impinging on an isothermal hot, horizontal surface has been investigated. An approximate solution for the velocity and temperature distributions in the flow along the horizontal surface is developed, which exploits the hydrodynamic similarity solution for thin film flow. The approximate solution may provide a valuable basis for assessing flow and heat transfer in more complex settings.

Keywords: flux, free impinging jet, solid-surface, uniform wall temperature

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Authors: S. Mondal, L. M. Olsen-Kettle, L. Gross

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Fracture propagation and damage evolution are extremely important for many industrial applications including mining industry, composite materials, earthquake simulations, hydraulic fracturing. The influence of pre-existing flaws and rock heterogeneity on the processes and mechanisms of rock fracture has important ramifications in many mining and reservoir engineering applications. We simulate the damage evolution and fracture propagation in an isotropic sandstone specimen containing a pre-existing 3-D surface flaw in different configurations under uniaxial compression. We apply a damage model based on the unified strength theory and solve the solid deformation and damage evolution equations using the Finite Element Method (FEM) with tetrahedron elements on unstructured meshes through the simulation software, eScript. Unstructured meshes provide higher geometrical flexibility and allow a more accurate way to model the varying flaw depth, angle, and length through locally adapted FEM meshes. The heterogeneity of rock is considered by initializing material properties using a Weibull distribution sampled over a cubic grid. In our model, we introduce a length scale related to the rock heterogeneity which is independent of the mesh size. We investigate the effect of parameters including the heterogeneity of the elastic moduli and geometry of the single flaw in the stress strain response. The generation of three typical surface cracking patterns, called wing cracks, anti-wing cracks and far-field cracks were identified, and these depend on the geometry of the pre-existing surface flaw. This model results help to advance our understanding of fracture and damage growth in heterogeneous rock with the aim to develop fracture simulators for different industry applications.

Keywords: finite element method, heterogeneity, isotropic damage, uniaxial compression

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Authors: Indra Bahadur Bhandari, Narayan Panthi, Ishwar Koirala, Devendra Adhikari

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We have used a theoretical model based on the assumption of compound formation in binary alloys to study the thermodynamic, microscopic, and surface properties of Bi-Pb and In-Pb liquid alloys. A review of the phase diagrams for these alloys shows that one of the stable complexes for Bi-Pb liquid alloy is BiPb3; also, that InPb is a stable phase in liquid In-Pb alloys. Using the same interaction parameters that are fitted for the free energy of mixing, we have been able to compute the bulk and thermodynamic properties of the alloys. From our observations, we are able to show that the Bi-Pb liquid alloy exhibits compound formation over the whole concentration range and the In-Pb alloys undergo phase separation. With regards to surface properties, Pb segregates more to the surface in In-Pb alloys than in Bi-Pb alloys. The viscosity isotherms have a positive deviation from ideality for both Bi-Pb and In-Pb alloys.

Keywords: asymmetry, Bi-Pb, deviation, In-Pb, interaction parameters

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Authors: Kukuh Suprayogi, Muhamad Natsir, Olif Kurniawan, Hot Parulian, Bayu Fitriana, Fery Mustofa

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The new approach by utilizing the heat propagation analysis carried out by studying and evaluating the effect of the presence of hydrocarbons to the flow of heat that goes from the bottom surface to surface. Heat propagation is determined by the thermal conductivity of rocks. The thermal conductivity of rock itself is a quantity that describes the ability of a rock to deliver heat. This quantity depends on the constituent rock lithology, large porosity, and pore fluid filler. The higher the thermal conductivity of a rock, the more easily the flow of heat passing through these rocks. With the same sense, the heat flow will more easily pass through the rock when the rock is filled with water than hydrocarbons, given the nature of the hydrocarbons having more insulator against heat. The main objective of this research is to try to make the model the heat propagation calculations in degrees Celsius from the subsurface to the surface which is then compared with the surface temperature is measured directly at the point of location. In calculating the propagation of heat, we need to first determine the thermal conductivity of rocks, where the rocks at the point calculation are not composed of homogeneous but consist of strata. Therefore, we need to determine the mineral constituent and porosity values of each stratum. As for the parameters of pore fluid filler, we assume that all the pores filled with water. Once we get a thermal conductivity value of each unit of the rock, then we begin to model the propagation of heat profile from the bottom to the surface. The initial value of the temperature that we use comes from the data bottom hole temperature (BHT) is obtained from drilling results. Results of calculations per depths the temperature is displayed in plotting temperature versus depth profiles that describe the propagation of heat from the bottom of the well to the surface, note that pore fluid is water. In the technical implementation, we can identify the magnitude of the effect of hydrocarbons in reducing the amount of heat that crept to the surface based on the calculation of propagation of heat at a certain point and compared with measurements of surface temperature at that point, assuming that the surface temperature measured is the temperature that comes from the asthenosphere. This publication proves that the accumulation of hydrocarbon can be identified by analysis of heat propagation profile which could be a method for identifying the presence of hydrocarbons.

Keywords: thermal conductivity, rock, pore fluid, heat propagation

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Authors: M. Meenasaranya, S. Saravanan

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Nonlinear stability analysis is carried out to determine the effect of surface temperature modulation in an infinite horizontal porous layer heated from below. The layer is saturated by an electrically conducting, viscous, incompressible and Newtonian fluid. The Brinkman model is used for momentum equation, and the Boussinesq approximation is invoked. The system is assumed to be bounded by rigid boundaries. The energy theory is implemented to find the global exponential stability region of the considered system. The results are analysed for arbitrary values of modulation frequency and amplitude. The existence of subcritical instability region is confirmed by comparing the obtained result with the known linear result. The vertical magnetic field is found to stabilize the system.

Keywords: Brinkman model, energy method, magnetic field, surface temperature modulation

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Authors: Nagalingam Arun Prasanth, Ahmed Syed Adnan, S. H. Yeo

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Surface topography plays a significant role in the functional performance of engineered parts. It is important to have a control on the surface geometry and understanding on the surface details to get the desired performance. Hence, in the current research contribution, a non-contact micro-texturing technique has been explored and developed. The technique involves ultrasonic excitation of a tool as a prime source of surface texturing for aluminum alloy workpieces. The specimen surface is polished first and is then immersed in a liquid bath containing 10% weight concentration of Ti6Al4V grade 5 spherical powders. A submerged slurry jet is used to recirculate the spherical powders under the ultrasonic horn which is excited at an ultrasonic frequency and amplitude of 40 kHz and 70 µm respectively. The distance between the horn and workpiece surface was remained fixed at 200 µm using a precision control stage. Texturing effects were investigated for different process timings of 1, 3 and 5 s. Thereafter, the specimens were cleaned in an ultrasonic bath for 5 mins to remove loose debris on the surface. The developed surfaces are characterized by optical and contact surface profiler. The optical microscopic images show a texture of circular spots on the workpiece surface indented by titanium spherical balls. Waviness patterns obtained from contact surface profiler supports the texturing effect produced from the proposed technique. Furthermore, water droplet tests were performed to show the efficacy of the proposed technique to develop hydrophilic surfaces and to quantify the texturing effect produced.

Keywords: surface texturing, surface modification, topography, ultrasonic

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Authors: John P. O’Sullivan, Thomas M. P. Ratouis, Michael J. O’Sullivan

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As the use of geothermal energy grows internationally more effort is required to monitor and protect areas with rare and important geothermal surface features. A number of approaches are presented for developing and calibrating numerical geothermal reservoir models that are capable of accurately representing geothermal surface features. The approaches are discussed in the context of cases studies of the Rotorua geothermal system and the Orakei-korako geothermal system, both of which contain important surface features. The results show that models are able to match the available field data accurately and hence can be used as valuable tools for predicting the future response of the systems to changes in use.

Keywords: geothermal reservoir models, surface features, monitoring, TOUGH2

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Authors: Deba Kumar Sarma, Sanjib Kr. Rajbongshi

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Surface finish is an important product quality in machining. At first, experiments were carried out to investigate the effect of the cutting tool nose radius (considering 1mm and 0.65mm) in prediction of surface finish with process parameters of cutting speed, feed and depth of cut. For all possible cutting conditions, full factorial design was considered as two levels four parameters. Commercial Mild Steel bar and High Speed Steel (HSS) material were considered as work-piece and cutting tool material respectively. In order to obtain functional relationship between process parameters and surface roughness, neural network was used which was found to be capable for the prediction of surface roughness within a reasonable degree of accuracy. It was observed that tool nose radius of 1mm provides better surface finish in comparison to 0.65 mm. Also, it was observed that feed rate has a significant influence on surface finish.

Keywords: full factorial design, neural network, nose radius, surface finish

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Authors: Amine Hamdi, Sidi Mohammed Merghache, Brahim Fernini

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During abrasive machining of hard steels by belt grinding, the finished surface texture is influenced by the pressure between the abrasive belt and the workpiece; this pressure is the force applied by the contact roller on the workpiece. Therefore, the contact roller has an important role and has a direct impact on process efficiency. The objective of this article is to study and compare the influence of different contact rollers on the belt ground surface texture. The quality of the surface texture is characterized by eight roughness parameters (Ra, Rz, Rp, Rv, Rsk, Rku, Rsm, and Rdq) and five parameters of the bearing area curve (Rpk, Rk, Rvk, Mr1, and Mr2). The results of the experimental tests indicate a better surface texture obtained by the PA 6 polyamide roller (hardness 60 Shore D) compared to that obtained with other rollers of the same hardness or of different hardness. Simultaneously, optimum medium pressure between the belt and the workpiece allows chip removal without fracturing the abrasive grains. This generates a good surface texture.

Keywords: belt grinding, contact roller, pressure, abrasive belt, surface texture

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Authors: Maryam Karimi, Rouzbeh Nazari

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Introduction: Understanding thermal distribution in the micro-urban climate has now been necessary for urban planners or designers due to the impact of complex micro-scale features of Urban Heat Island (UHI) on the built environment and public health. Hence, understanding the interrelation between urban components and thermal pattern can assist planners in the proper addition of vegetation to build-environment, which can minimize the UHI impact. To characterize the need for urban green infrastructure (UGI) through better urban planning, this study proposes the use of RayMan model to measure the impact of air quality and increased temperature based on urban morphology in the selected metropolitan cities. This project will measure the impact of build environment for urban and regional planning using human biometeorological evaluations (Tmrt). Methods: We utilized the RayMan model to estimate the Tmrt in an urban environment incorporating location and height of buildings and trees as a supplemental tool in urban planning and street design. The estimated Tmrt value will be compared with existing surface and air temperature data to find the actual temperature felt by pedestrians. Results: Our current results suggest a strong relationship between sky-view factor (SVF) and increased surface temperature in megacities based on current urban morphology. Conclusion: This study will help with Quantifying the impacts of the built environment and surface properties on surrounding temperature, identifying priority urban neighborhoods by analyzing Tmrt and air quality data at the pedestrian level, and characterizing the need for urban green infrastructure cooling potential.

Keywords: built environment, urban planning, urban cooling, extreme heat

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Authors: S. V. Boroznin, I. V. Zaporotskova, N. P. Polikarpova

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Studing of nanotubes sorption properties is very important for researching. These processes for carbon and boron nanotubes described in the high number of papers. But the sorption properties of boron containing nanotubes, susch as BC3-nanotubes haven’t been studied sufficiently yet. In this paper we present the results of theoretical research into the mechanism of atomic surface adsorption on the two types of boron-carbon nanotubes (BCNTs) within the framework of an ionic-built covalent-cyclic cluster model and an appropriately modified MNDO quantum chemical scheme and DFT method using B3LYP functional with 6-31G basis. These methods are well-known and the results, obtained using them, were in good agreement with the experiment. Also we studied three position of atom location above the nanotube surface. These facts suggest us to use them for our research and quantum-chemical calculations. We studied the mechanism of sorption of Cl, O and F atoms on the external surface of single-walled BC3 arm-chair nanotubes. We defined the optimal geometry of the sorption complexes and obtained the values of the sorption energies. Analysis of the band structure suggests that the band gap is insensitive to adsorption process. The electron density is located near atoms of the surface of the tube. Also we compared our results with others, which have been obtained earlier for pure carbon and boron nanotubes. The most stable adsorption complex has been between boron-carbon nanotube and oxygen atom. So, it suggests us to make a research of oxygen molecule adsorption on the BC3 nanotube surface. We modeled five variants of molecule orientation above the nanotube surface. The most stable sorption complex has been defined between the oxygen molecule and nanotube when the oxygen molecule is located above the nanotube surface perpendicular to the axis of the tube.

Keywords: Boron-carbon nanotubes, nanostructures, nanolayers, quantum-chemical calculations, nanoengineering

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Authors: Štěpán Hýsek, Milan Podlena, Miloš Pavelek, Matěj Hodoušek, Martin Böhm, Petra Gajdačová

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Particle boards have being used in the civil engineering as a decking for load bearing and non-load bearing vertical walls and horizontal panels (e. g. floors, ceiling, roofs) in a large scale. When the straw is used as non-wood material for manufacturing of lignocellulosic panels, problems with wax layer on the surface of the material can occur. Higher percentage of silica and wax cause the problems with the adhesion of the adhesive and this is the reason why it is necessary to break the surface layer for the better bonding effect. Surface treatment of the particles cause better mechanical properties, physical properties and the overall better results of the composite material are reached. Plasma application is one possibility how to modify the surface layer. The aim of this research is to modify the surface of straw particles by using cold plasma treatment. Surface properties of lignocellulosic materials were observed before and after cold plasma treatment. Cold plasma does not cause any structural changes deeply in the material. There are only changes in surface layers, which are required. Results proved that the plasma application influenced the properties of surface layers and the properties of composite material.

Keywords: composite, lignocellulosic materials, straw, cold plasma, surface treatment

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Authors: Özgür Tan

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In different fields of industry, there is a huge demand to acquire surface information in the dimension of micrometer up to centimeter in order to characterize functional behavior of products. Thanks to the latest developments, there are now different methods in surface metrology, but it is not possible to find a unique measurement technique which fulfils all the requirements. Depending on the interaction with the surface, regardless of optical or tactile, every method has its own advantages and disadvantages which are given by nature. However new concepts like ‘multi-sensor’, tools in surface metrology can be improved to solve most of the requirements simultaneously. In this paper, after having presented different optical techniques like confocal microscopy, focus variation and white light interferometry, a new approach is presented which combines white-light interferometry with chromatic confocal probing in a single product. Advantages of different techniques can be used for challenging applications.

Keywords: flatness, chromatic confocal, optical surface metrology, roughness, white-light interferometry

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Authors: Devika Nair, Sean Bellairs, Ken Evans

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Flow and erosion modeling provides an avenue for simulating the fine suspended sediment in surface water systems like streams and creeks. Fine suspended sediment is highly mobile, and many contaminants that may have been released by any sort of catchment disturbance attach themselves to these sediments. Therefore, a knowledge of fine suspended sediment transport is important in assessing contaminant transport. The CAESAR-Lisflood Landform Evolution Model, which includes a hydrologic model (TOPMODEL) and a hydraulic model (Lisflood), is being used to assess the sediment movement in tropical streams on account of a disturbance in the catchment of the creek and to determine the dynamics of sediment quantity in the creek through the years by simulating the model for future years. The accuracy of future simulations depends on the calibration and validation of the model to the past and present events. Calibration and validation of the model involve finding a combination of parameters of the model, which, when applied and simulated, gives model outputs similar to those observed for the real site scenario for corresponding input data. Calibrating the sediment output of the CAESAR-Lisflood model at the catchment level and using it for studying the equilibrium conditions of the landform is an area yet to be explored. Therefore, the aim of the study was to calibrate the CAESAR-Lisflood model and then validate it so that it could be run for future simulations to study how the landform evolves over time. To achieve this, the model was run for a rainfall event with a set of parameters, plus discharge and sediment data for the input point of the catchment, to analyze how similar the model output would behave when compared with the discharge and sediment data for the output point of the catchment. The model parameters were then adjusted until the model closely approximated the real site values of the catchment. It was then validated by running the model for a different set of events and checking that the model gave similar results to the real site values. The outcomes demonstrated that while the model can be calibrated to a greater extent for hydrology (discharge output) throughout the year, the sediment output calibration may be slightly improved by having the ability to change parameters to take into account the seasonal vegetation growth during the start and end of the wet season. This study is important to assess hydrology and sediment movement in seasonal biomes. The understanding of sediment-associated metal dispersion processes in rivers can be used in a practical way to help river basin managers more effectively control and remediate catchments affected by present and historical metal mining.

Keywords: erosion modelling, fine suspended sediments, hydrology, surface water systems

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Authors: Ankita Jadon, Sidi Souvi, Nathalie Girault, Denis Petitprez

Abstract:

The interaction of fission products (FP) with sodium carbonate (Na₂CO₃) aerosols is of a high safety concern because of their potential role in the radiological source term mitigation by FP trapping. In a sodium-cooled fast nuclear reactor (SFR) experiencing a severe accident, sodium (Na) aerosols can be formed after the ejection of the liquid Na coolant inside the containment. The surface interactions between these aerosols and different FP species have been investigated using ab-initio, density functional theory (DFT) calculations using Vienna ab-initio simulation package (VASP). In addition, an improved thermodynamic model has been proposed to treat DFT-VASP calculated energies to extrapolate them to temperatures and pressures of interest in our study. A combined experimental and theoretical chemistry study has been carried out to have both atomistic and macroscopic understanding of the chemical processes; the theoretical chemistry part of this approach is presented in this paper. The Perdew, Burke, and Ernzerhof functional were applied in combination with Grimme’s van der Waals correction to compute exchange-correlational energy at 0 K. Seven different surface cleavages were studied of Ƴ-Na₂CO₃ phase (stable at 603.15 K), it was found that for defect-free surfaces, the (001) facet is the most stable. Furthermore, calculations were performed to study surface defects and reconstructions on the ideal surface. All the studied surface defects were found to be less stable than the ideal surface. More than one adsorbate-ligand configurations were found to be stable confirming that FP vapors could be trapped on various adsorption sites. The calculated adsorption energies (Eads, eV) for the three most stable adsorption sites for I₂ are -1.33, -1.088, and -1.085. Moreover, the adsorption of the first molecule of I₂ changes the surface in a way which would favor stronger adsorption of a second molecule of I2 (Eads, eV = -1.261). For HI adsorption, the most favored reactions have the following Eads (eV) -1.982, -1.790, -1.683 implying that HI would be more reactive than I₂. In addition to FP species, adsorption of H₂O was also studied as the hydrated surface can have different reactivity than the bare surface. One thermodynamically favored site for H₂O adsorption was found with an Eads, eV of -0.754. Finally, the calculations of hydrated surfaces of Na₂CO₃ show that a layer of water adsorbed on the surface significantly reduces its affinity for iodine (Eads, eV = -1.066). According to the thermodynamic model built, the required partial pressure at 373 K to have adsorption of the first layer of iodine is 4.57×10⁻⁴ bar. The second layer will be adsorbed at partial pressures higher than 8.56×10⁻⁶ bar; a layer of water on the surface will increase these pressure almost ten folds to 3.71×10⁻³ bar. The surface interacts with elemental Cs with an Eads (eV) of -1.60, while interacts even strongly with CsI with an Eads (eV) of -2.39. More results on the interactions between Na₂CO₃ (001) and cesium-based FP will also be presented in this paper.

Keywords: iodine uptake, sodium carbonate surface, sodium-cooled fast nuclear reactor, DFT calculations, fission products

Procedia PDF Downloads 151

Authors: Jaime E. Munoz, Jose C. Arcos, Oscar E. Bautista, Ivan E. Campos

Abstract:

The influence of slippage phenomenon over the destabilization and atomization mechanisms induced via surface acoustic waves on a Newtonian, millimeter-sized, drop deposited on a hydrophilic substrate is studied theoretically. By implementing the Navier-slip model and a lubrication-type approach into the equations which govern the dynamic response of a drop exposed to acoustic stress, a highly nonlinear evolution equation for the air-liquid interface is derived in terms of the acoustic capillary number and the slip coefficient. By numerically solving such an evolution equation, the Spatio-temporal deformation of the drop's free surface is obtained; in this context, atomization of the initial drop into micron-sized droplets is predicted at our numerical model once the acoustically-driven capillary waves reach a critical value: the instability length. Our results show slippage phenomenon at systems with partial and complete wetting favors the formation of capillary waves at the free surface, which traduces in a major volume of liquid being atomized in comparison to the no-slip case for a given time interval. In consequence, slippage at the wall possesses the capability to affect and improve the atomization rate for a drop exposed to a high-frequency acoustic field.

Keywords: capillary instability, lubrication theory, navier-slip condition, SAW atomization

Procedia PDF Downloads 156

Authors: Hamad R. Jappor, Zeyad Adnan Saleh, Mudar A. Abdulsattar

Abstract:

The ab initio restricted Hartree-Fock method is used to simulate the electronic structure of indium phosphide (InP) nanocrystals (NCs) (216-738 atoms) with sizes ranging up to about 2.5 nm in diameter. The calculations are divided into two parts, surface, and core. The oxygenated (001)-(1×1) facet that expands with larger sizes of nanocrystals is investigated to determine the rule of the surface in nanocrystals electronic structure. Results show that lattice constant and ionicity of the core part show decreasing order as nanocrystals grow up in size. The smallest investigated nanocrystal is 1.6% larger in lattice constant and 131.05% larger in ionicity than the converged value of largest investigated nanocrystal. Increasing nanocrystals size also resulted in an increase of core cohesive energy (absolute value), increase of core energy gap, and increase of core valence. The surface states are found mostly non-degenerated because of the effect of surface discontinuity and oxygen atoms. Valence bandwidth is wider on the surface due to splitting and oxygen atoms. The method also shows fluctuations in the converged energy gap, valence bandwidth and cohesive energy of core part of nanocrystals duo to shape variation. The present work suggests the addition of ionicity and lattice constant to the quantities that are affected by quantum confinement phenomenon. The method of the present model has threefold results; it can be used to approach the electronic structure of crystals bulk, surface, and nanocrystals.

Keywords: InP, nanocrystals core, ionicity, Hartree-Fock method, large unit cell

Procedia PDF Downloads 399