Search results for: numerical calculations CFD

Authors: B. Bahloul, K. Babesse, A. Dkhira, Y. Bahloul, L. Amirouche

Abstract:

Structural and electronic properties of the rock-salt BaxSr1−xS are calculated using the first-principles calculations based on the density functional theory (DFT) within the generalized gradient approximation (GGA), the local density approximation (LDA) and the virtual-crystal approximation (VCA). The calculated lattice parameters at equilibrium volume for x=0 and x=1 are in good agreement with the literature data. The BaxSr1−xS alloys are found to be an indirect band gap semiconductor. Moreoever, for the composition (x) ranging between [0-1], we think that our results are well discussed and well predicted.

Keywords: semiconductor, Ab initio calculations, rocksalt, band structure, BaxSr1−xS

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Authors: Hamid Fallah

Abstract:

Creating surveying stations is the first thing that a surveyor learns; they can use it for control and implementation in projects such as buildings, roads, tunnels, monitoring, etc., whatever is related to the preparation of maps. In this article, the method of calculation through the traverse table and by checking several examples of errors of several publishers of surveying books in the calculations of this table, we also control the results of several software in a simple way. Surveyors measure angles and lengths in creating surveying stations, so the most important task of a surveyor is to be able to correctly remove the error of angles and lengths from the calculations and to determine whether the amount of error is within the permissible limit for delete it or not.

Keywords: UTM, localization, scale factor, cartesian, traverse

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Authors: Aram Yakoby, Yossef H. Hatzor, Shmulik Pinkert

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This work presents an applied engineering method for evaluating the stability of underground openings under conditions of uncertainty. The developed method is demonstrated by a comprehensive parametric study on a case of large-diameter vertical borehole stability analysis, with uncertainties regarding the in-situ stress distribution. To this aim, a safety factor analysis is performed for the stability of both supported and unsupported boreholes. In the analysis, we used analytic geomechanical calculations and advanced numerical modeling to evaluate the estimated stress field. In addition, the work presents the development of a boundary condition for the numerical model that fits the nature of the problem and yields excellent accuracy. The borehole stability analysis is studied in terms of (1) the stress ratio in the vertical and horizontal directions, (2) the mechanical properties and geometry of the support system, and (3) the parametric sensitivity. The method's results are studied in light of a real case study of an underground waste disposal site. The conclusions of this study focus on the developed method for capturing the parametric uncertainty, the definition of critical geological depths, the criteria for implementing structural support, and the effectiveness of further in-situ investigations.

Keywords: borehole stability, in-situ stress, parametric study, factor of safety

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Authors: Archana Gupta, Rajesh Kumar

Abstract:

The chemistry of chalcones has generated intensive scientific studies throughout the world. Especially, interest has been focused on the synthesis and biodynamic activities of chalcones. The blue light transmittance, excellent crystallizability and the two planar rings connected through a conjugated double bond show that chalcone derivatives are superior nonlinear organic compounds. 3-(2-Chloro-6-fluoro¬phen¬yl)-1-(2-thien¬yl) prop-2-en-1-one, 3-(2, 4- Dichlorophenyl) – 1 - (4-methylphenyl) – prop -2-en-1-one, (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one are some chalcone derivatives exhibiting non linear optical (NLO) properties. NLO materials have been extensively investigated in recent years as they are the key elements for photonic technologies of optical communication, optical interconnect oscillator, amplifier, frequency converter etc. Due to their high molecular hyperpolarizabilities, organic materials display a number of significant NLO properties. Experimental measurements and theoretical calculations on molecular hyperpolarizability β have become one of the key factors in the design of second order NLO materials. Theoretical determination of hyperpolarizability is quite useful both in understanding the relationship between the molecular structure and NLO properties. It also provides a guideline to experimentalists for the design and synthesis of organic NLO materials. Quantum-chemical calculations have made an important contribution to the understanding of the electronic polarization underlying the molecular NLO processes and the establishment of structure–property relationships. In the present investigation, the detailed vibrational analysis of some chalcone derivatives is taken up to understand the correlation of the charge transfer interaction and the NLO activity of the molecules based on density functional theory calculations. The vibrational modes contributing toward the NLO activity have been identified and analyzed. Rather large hyperpolarizability derived by theoretical calculations suggests the possible future use of these compounds for non-linear optical applications. The study suggests the importance of π - conjugated systems for non-linear optical properties and the possibility of charge transfer interactions. We hope that the results of the present study of chalcone derivatives are of assistance in development of new efficient materials for technological applications.

Keywords: hyperpolarizability, molecular structure, NLO material, quantum chemical calculations

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Authors: M. Guler, E. Guler

Abstract:

We report some elastic parameters of cubic fluorite type neptunium dioxide (NpO2) with a recent EAM type interatomic potential through geometry optimization calculations. Typical cubic elastic constants, bulk modulus, shear modulus, young modulus and other relevant elastic parameters were also calculated during research. After calculations, we have compared our results with the available theoretical data. Our results agree well with the previous theoretical findings of the considered quantities of NpO2.

Keywords: NpO2, elastic properties, bulk modulus, mechanical properties

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Authors: F. Bendahma, S. Bentata, S. Cherid, A. Zitouni, S. Terkhi, T. Lantri, Y. Sefir, Z. F. Meghoufel

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We examine the electronic transport properties in Al_xGa_1-xAs/GaAs superlattices. Using the transfer-matrix technique and the exact Airy function formalism, we investigate theoretically the effect of structural parameters on the electronic energy spectra of trimer thickness barrier (TTB). Our numerical calculations showed that the localization length of the states becomes more extended when the disorder is correlated (trimer case). We have also found that the resonant tunneling time (RTT) is of the order of several femtoseconds.

Keywords: electronic transport properties, structural parameters, superlattices, transfer-matrix technique

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Authors: Hariti Rafika, Fekih Malika, Saighi Mohamed

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During the period storage of liquefied natural gas, stability is necessarily affected by natural convection along the walls of the tank with thermal insulation is not perfectly efficient. In this paper, we present the numerical simulation of heat transfert by natural convection double diffusion,in unsteady laminar regime in a storage tank. The storage tank contains a liquefied natural gas (LNG) in its gaseous phase. Fluent, a commercial CFD package, based on the numerical finite volume method, is used to simulate the flow. The gas is just on the surface of the liquid phase. This numerical simulation allowed us to determine the temperature profiles, the stream function, the velocity vectors and the variation of the heat flux density in the vapor phase in the LNG storage tank volume. The results obtained for a general configuration, by numerical simulation were compared to those found in the literature.

Keywords: numerical simulation, natural convection, heat gains, storage tank, liquefied natural gas

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Authors: Mounir Adal, Baalal Azeddine, Afifi Moulay Larbi

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Numerical analysis is a branch of mathematics devoted to the development of iterative matrix calculation techniques. We are searching for operations optimization as objective to calculate and solve systems of equations of order n with time and energy saving for computers that are conducted to calculate and analyze big data by solving matrix equations. Furthermore, this scientific discipline is producing results with a margin of error of approximation called rates. Thus, the results obtained from the numerical analysis techniques that are held on computer software such as MATLAB or Simulink offers a preliminary diagnosis of the situation of the environment or space targets. By this we can offer technical procedures needed for engineering or scientific studies exploitable by engineers for water.

Keywords: numerical analysis methods, obstacles solving, engineering, simulation, numerical modeling, iteration, computer, MATLAB, water, underground, velocity

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Authors: R. Kiš, M. Malcho, M. Janovcová

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This work aims to present a numerical analysis of the natural gas which flows through a high-pressure pipeline and an orifice plate, through the use of CFD methods. The paper contains CFD calculations for the flow of natural gas in a pipe with different geometry used for the orifice plates. One of them has a standard geometry and a shape without any deformation and the other is deformed by the action of the pressure differential. It shows the behaviour of natural gas in a pipeline using the velocity profiles and pressure fields of the gas in both models with their differences. The entire research is based on the elimination of any inaccuracy which should appear in the flow of the natural gas measured in the high-pressure pipelines of the gas industry and which is currently not given in the relevant standard.

Keywords: orifice plate, high-pressure pipeline, natural gas, CFD analysis

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Authors: Cletus Abhulimen, L. A. Ukpebor

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In this paper, we construct a class of four-step third derivative exponential fitting integrator of order six for the numerical integration of stiff initial-value problems of the type: y’= f(x,y); y(x₀) =y₀. The implicit method has free parameters which allow it to be fitted automatically to exponential functions. For the purpose of effective implementation of the proposed method, we adopted the techniques of splitting the method into predictor and corrector schemes. The numerical analysis of the stability of the new method was discussed; the results show that the method is A-stable. Finally, numerical examples are presented, to show the efficiency and accuracy of the new method.

Keywords: third derivative four-step, exponentially fitted, a-stable, stiff differential equations

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Authors: Fatema-Tuz-Zahura, Raquib Ahsan

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Punching shear failure is usually the governing failure mode of flat plate structures. Punching failure is brittle in nature which induces more vulnerability to this type of structure. In the present study, a 3D finite element model of a flat plate with low reinforcement ratio and without any transverse reinforcement has been developed. Punching shear stress and the deflection data were obtained on the surface of the flat plate as well as through the thickness of the model from numerical simulations. The obtained data were compared with the experimental results. Variation of punching stress with respect to deflection as obtained from numerical results is found to be in good agreement with the experimental results; the range of variation of punching stress is within 5%. The numerical simulation shows an early and gradual onset of nonlinearity, whereas the same is late and abrupt as observed in the experimental results. The range of variation of punching stress for different slab thicknesses between experimental and numerical results is less than 15%. The developed numerical model is useful to complement available punching test series performed in the past. The results obtained from the numerical model will be helpful for designing retrofitting schemes of flat plates.

Keywords: flat plate, finite element model, punching shear, reinforcement ratio

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Authors: Olaide O. Wahab, Lukman O. Olasunkanmi, Krishna K. Govender, Penny P. Govender

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The economic and environmental challenges associated with azo disperse dyes applications are due to poor aqueous solubility and low degradation tendency which stems from low chemical reactivity. Poor aqueous solubility property of this group of dyes necessitates the use of dispersing agents which increase operational costs and also release toxic chemical components into the environment, while their low degradation tendency is due to the high stability of the azo functional group (-N=N-) in their chemical structures. To address these problems, this study investigated theoretically the effects of some polar substituents on the aqueous solubility and reactivity properties of disperse yellow (DY) 119 dye with a view to theoretically develop new azo disperse dyes with improved solubility in water and higher degradation tendency in the environment using DMol³ computational code. All calculations were carried out using the Becke and Perdew version of Volsko-Wilk-Nusair (VWN-BP) level of density functional theory in conjunction with double numerical basis set containing polarization function (DNP). The aqueous solubility determination was achieved with conductor-like screening model for realistic solvation (COSMO-RS) in conjunction with known empirical solubility model, while the reactivity was predicted using frontier molecular orbital calculations. Most of the new derivatives studied showed evidence of higher aqueous solubility and degradation tendency compared to the parent dye. We conclude that these derivatives are promising alternative dyes for more economic and environmental benign dyeing practice and therefore recommend them for synthesis.

Keywords: aqueous solubility, azo disperse dye, degradation, disperse yellow 119, DMol³, reactivity

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Authors: E. Güler, M. Güler

Abstract:

We present some elastic parameters of cubic fluorite type uranium dioxide (UO2) with a recent EAM type interatomic potential through geometry optimization calculations. Typical cubic elastic constants, bulk modulus, shear modulus, young modulus and other related elastic parameters were calculated during research. After calculations, we compared our results not only with the available theoretical data but also with previous experimental results. Our results are consistent with experiments and compare well the former theoretical results of the considered parameters of UO2.

Keywords: UO2, elastic constants, bulk modulus, mechanical properties

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Authors: E. Güler, M. Güler

Abstract:

We report some elastic quantities of cubic fluorite type plutonium dioxide (PuO2) with a recent EAM type interatomic potential through geometry optimization calculations. Typical cubic elastic constants, bulk modulus, shear modulus, young modulus and other related elastic quantities were calculated during present research. After present calculations, we have compared our results with the existing theoretical data of literature. Our results are consistent with previous theoretical findings of the considered parameters of PuO2.

Keywords: PuO2, elastic properties, bulk modulus, mechanical properties

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Authors: Zdzislaw Kaminski, Zbigniew Czyz, Tytus Tulwin

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

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

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Authors: Staņislavs Gendelis, Andris Jakovičs, Jānis Ratnieks, Aigars Laizāns, Dāvids Vardanjans

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Dehumidification of biogas at the biomass plants is very important to provide the energy efficient burning of biomethane at the outlet. A few methods are widely used to reduce the water content in biogas, e.g. chiller/heat exchanger based cooling, usage of different adsorbents like PSA, or the combination of such approaches. A quite different method of biogas dehumidification is offered and analyzed in this paper. The main idea is to direct the flow of biogas from the plant around it downwards; thus, creating additional insulation layer. As the temperature in gas shell layer around the plant will decrease from ~ 38°C to 20°C in the summer or even to 0°C in the winter, condensation of water vapor occurs. The water from the bottom of the gas shell can be collected and drain away. In addition, another upward shell layer is created after the condensate drainage place on the outer side to further reducing heat losses. Thus, counterflow biogas heat exchanger is created around the biogas plant. This research work deals with the numerical modelling of biogas flow, taking into account heat exchange and condensation on cold surfaces. Different kinds of boundary conditions (air and ground temperatures in summer/winter) and various physical properties of constructions (insulation between layers, wall thickness) are included in the model to make it more general and useful for different biogas flow conditions. The complexity of this problem is fact, that the temperatures in both channels are conjugated in case of low thermal resistance between layers. MATLAB programming language is used for multiphysical model development, numerical calculations and result visualization. Experimental installation of a biogas plant’s vertical wall with an additional 2 layers of polycarbonate sheets with the controlled gas flow was set up to verify the modelling results. Gas flow at inlet/outlet, temperatures between the layers and humidity were controlled and measured during a number of experiments. Good correlation with modelling results for vertical wall section allows using of developed numerical model for an estimation of parameters for the whole biogas dehumidification system. Numerical modelling of biogas counterflow heat exchanger system placed on the plant’s wall for various cases allows optimizing of thickness for gas layers and insulation layer to ensure necessary dehumidification of the gas under different climatic conditions. Modelling of system’s defined configuration with known conditions helps to predict the temperature and humidity content of the biogas at the outlet.

Keywords: biogas dehumidification, numerical modelling, condensation, biogas plant experimental model

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Authors: Y. Benallou, K. Amara, O. Arbouche

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In this paper, we report a density functional study of the structural, electronic and elastic properties of the ordered phases of SrxPb1-xS ternary semiconductor alloys namely rocksalt compounds: PbS and SrS and the rocksalt-based compounds: SrPb3S4, SrPbS2, and Sr3PbS4. These First-principles calculations have been performed using the full potential linearized augmented plane wave method (FP-LAPW) within the Generalized Gradient Approximation developed by Perdew–Burke–Ernzerhor for solids (PBEsol). The calculated structural parameters like the lattice parameters, the bulk modulus B and their pressure derivative B' are in reasonable agreement with the available experimental and theoretical data. In addition, the elastic properties such as elastic constants (C11, C12, and C44), the shear modulus G, the Young modulus E, the Poisson’s ratio ν and the B/G ratio are also given. For the electronic properties calculations, the exchange and correlation effects were treated by the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential to prevent the shortcoming of the underestimation of the energy gaps in both LDA and GGA approximations. The obtained results are compared to available experimental data and to other theoretical calculations.

Keywords: SrxPb1-xS, GGA-PBEsol+TB-MBJ, density functional, Perdew–Burke–Ernzerhor, FP-LAPW

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Authors: Emmanuel Ophel Gilbert, Williams Speret

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The control for fluid flow behaviours of viscous fluids and heat transfer occurrences within heated mini-channel is considered. Heat transfer and flow characteristics of different viscous liquids, such as engine oil, automatic transmission fluid, one-half ethylene glycol, and deionized water were numerically analyzed. Some mathematical applications such as Fourier series and Laplace Z-Transforms were employed to ascertain the behaviour-wave like structure of these each viscous fluids. The steady, laminar flow and heat transfer equations are reckoned by the aid of numerical simulation technique. Further, this numerical simulation technique is endorsed by using the accessible practical values in comparison with the anticipated local thermal resistances. However, the roughness of this mini-channel that is one of the physical limitations was also predicted in this study. This affects the frictional factor. When an additive such as tetracycline was introduced in the fluid, the heat input was lowered, and this caused pro rata effect on the minor and major frictional losses, mostly at a very minute Reynolds number circa 60-80. At this ascertained lower value of Reynolds numbers, there exists decrease in the viscosity and minute frictional losses as a result of the temperature of these viscous liquids been increased. It is inferred that the three equations and models are identified which supported the numerical simulation via interpolation and integration of the variables extended to the walls of the mini-channel, yields the utmost reliance for engineering and technology calculations for turbulence impacting jets in the near imminent age. Out of reasoning with a true equation that could support this control for the fluid flow, Navier-stokes equations were found to tangential to this finding. Though, other physical factors with respect to these Navier-stokes equations are required to be checkmated to avoid uncertain turbulence of the fluid flow. This paradox is resolved within the framework of continuum mechanics using the classical slip condition and an iteration scheme via numerical simulation method that takes into account certain terms in the full Navier-Stokes equations. However, this resulted in dropping out in the approximation of certain assumptions. Concrete questions raised in the main body of the work are sightseen further in the appendices.

Keywords: frictional losses, heat transfer, laminar flow, mini-channel, number simulation, Reynolds number, turbulence, viscous fluids

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Authors: Boguslaw Schreyer

Abstract:

In some types of wheeled robots it is important to secure starting acceleration and deceleration maxima while at the same time maintaining transversal stability. In this paper torque distribution between the front and rear wheels as well as the timing of torque application have been calculated. Both secure an optimum traction coefficient. This paper also identifies required input signals to a control unit, which controls the torque values and timing. Using a three dimensional, two mass model of a robot developed by the author a computer simulation was performed confirming the calculations presented in this paper. These calculations were also implemented and confirmed during military robot testing.

Keywords: robot dynamics, torque distribution, traction coefficient, wheeled robots

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Authors: A. Albar, U. Schwingenschlogel

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Device applications of transparent conducting oxides require a thorough understanding of the physical and chemical properties of the involved interfaces. We use ab-initio calculations within density functional theory to investigate the electronic states at the SnO/SnO2 hetero-interface. Tin dioxide and monoxide are transparent materials with high n-type and p-type mobilities, respectively. This work aims at exploring the modifications of the electronic states, in particular the charge transfer, in the vicinity of the hetero-interface. The (110) interface is modeled by a super-cell approach in order to minimize the mismatch between the lattice parameters of the two compounds. We discuss the electronic density of states as a function of the distance to the interface.

Keywords: density of states, ab-initio calculations, interface states, charge transfer

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Authors: Jyh-Yang Wu, Sheng-Gwo Chen

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In this paper, we present a simple effective numerical geometric method to estimate the divergence of a vector field over a curved surface. The conservation law is an important principle in physics and mathematics. However, many well-known numerical methods for solving diffusion equations do not obey conservation laws. Our presented method in this paper combines the divergence theorem with a generalized finite difference method and obeys the conservation law on discrete closed surfaces. We use the similar method to solve the Cahn-Hilliard equations on evolving spherical surfaces and observe stability results in our numerical simulations.

Keywords: conservation laws, diffusion equations, Cahn-Hilliard equations, evolving surfaces

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Authors: A. Kazemi Jouybari, A. Mirabdolah Lavasani

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This paper seeks to the solution of condensation around of a flat plate, circular and elliptical tube in way of numerical and analytical methods. Also, it calculates the entropy production rates. The first, problem was solved by using mesh dynamic and rational assumptions, next it was compared with the numerical solution that the result had acceptable errors. An additional supporting relation was applied based on a characteristic of condensation phenomenon for condensing elements. As it has been shown here, due to higher rates of heat transfer for elliptical tubes, they have more entropy production rates, in comparison to circular ones. Findings showed that two methods were efficient. Furthermore, analytical methods can be used to optimize the problem and reduce the entropy production rate.

Keywords: condensation, numerical solution, analytical solution, entropy rate

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Authors: Saleh Elawgali

Abstract:

Current spectrums of a four pole-pair, 400 kW induction machine were calculated for the cases of full symmetry and static eccentricity. The calculations involve integration of 93 electrical plus four mechanical ordinary differential equations. Electrical equations account for variable inductances affected by slotting and eccentricities. The calculations were followed by Fourier analysis of the stator currents in steady state operation. Zooms of the current spectrums, around the 50 Hz fundamental harmonic as well as of the main slot harmonic zone, were included. The spectrums included refer to both calculated and measured currents.

Keywords: diagnostic, harmonic, induction machine, spectrum

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Authors: A. El Amri, M. El Yakhloufi Haddou, A. Khamlichi

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The numerical simulation based on the Finite Element Method (FEM) is widely used in academic institutes and in the industry. It is a useful tool to predict many phenomena present in the classical manufacturing forming processes such as fracture. But, the results of such numerical model depend strongly on the parameters of the constitutive behavior model. The influences of thermal and mechanical loads cause damage. The temperature and strain rate dependent materials’ properties and their modelling are discussed. A Johnson-Cook Model of damage has been selected for the numerical simulations. Virtual software called the ABAQUS 6.11 is used for finite element analysis. This model was introduced in order to give information concerning crack initiation during thermal and mechanical loads.

Keywords: thermo-mechanical fatigue, failure, numerical simulation, fracture, damage

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Authors: Mohamed Elshobaki, Alessandro Valiani, Valerio Caleffi

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In this paper, we solve 1-D shallow water equation for sub-critical and super-critical water flow at junction. The water flow at junction has been studied for the last 50 years from the physical-hydraulic point of views and for numerical computations need more attention. For numerical simulation, we need to establish an inner boundary condition at the junction to avoid an oscillation which rise from the waves interactions at the junction. Indeed, we introduce a new boundary condition at the junction based on the mass conservation, total head, and the admissible wave relations between the flow parameters in the three branches to predict the water depths and discharges at the junction. These boundary conditions are valid for sub-critical flow and super-critical flow.

Keywords: numerical simulation, junction flow, sub-critical flow, super-critical flow

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Authors: P. Tej, P. Kněž, M. Blank

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The paper presents design and production of thin-walled U-profile footbridge made of UHPFRC. The main structure of the bridge is one prefabricated shell structure made of UHPFRC with dispersed steel fibers without any conventional reinforcement. The span of the bridge structure is 10 m and the clear width of 1.5 m. The thickness of the UHPFRC shell structure oscillated in an interval of 30-45 mm. Several calculations were made during the bridge design and compared with the experiments. For the purpose of verifying the calculations, a segment of 1.5 m was first produced, followed by the whole footbridge for testing. After the load tests were done, the design was optimized to cast the final footbridge.

Keywords: footbridge, non-linear analysis, shell structure, UHPFRC, Ultra-High Performance Fibre Reinforced Concrete

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Authors: D.Rached, M.Rabah

Abstract:

First principles calculations are carried out to investigate the structural, electronic, and elastic properties of the utraincompressible materials, namely, noble metal carbide of Rhenium carbide (ReC) in four phases, the rocksalt (NaCl-B1), zinc blende (ZB-B2), the tungsten carbide(Bh) (WC), and the nickel arsenide (NiAs-B8).The ground state properties such as the equilibrium lattice constant, elastic constants, the bulk modulus its pressure derivate, and the hardness of ReC in these phases are systematically predicted by calculations from first–principles. The corresponding calculated bulk modulus is comparable with that of diamond, especially for the B8 –type rhenium carbide (ReC), the incompressibility along the c axis is demonstrated to exceed the linear incompressibility of diamond. Our calculations confirm in the nickel arsenide (B8) structure the ReC is found to be stable with a large bulk modulus B=440 GPa and the tungsten carbide (WC) structure becomes the most more favourable with to respect B3 and B1 structures, which ReC- WC is meta-stable. Furthermore, the highest bulk modulus values in the zinc blende (B3), rock salt (B1), tungsten carbide (WC), and the nickel arsenide (B8) structures (294GPa, 401GPa, 415GPa and 447 GPa, respectively) indicates that ReC is a hard material, and is superhard compound H(B8)= 36 GPa compared with the H(diamond)=96 GPa and H(c BN)=63.10 GPa.

Keywords: DFT, FP-LMTO, mechanical properties, elasticity, high pressure, thermodynamic properties, hard material

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Authors: R. Hariti, M. Saighi, H. Saidani-Scott

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A numerical simulation of natural convection double diffusion, coupled with thermal radiation in unsteady laminar regime in a storage tank is carried out. The storage tank contains a liquefied natural gas (LNG) in its gaseous phase. Fluent, a commercial CFD package, based on the numerical finite volume method, is used to simulate the flow. The radiative transfer equation is solved using the discrete coordinate method. This numerical simulation is used to determine the temperature profiles, stream function, velocity vectors and variation of the heat flux density for unsteady laminar natural convection. Furthermore, the influence of thermal radiation on the heat transfer has been investigated and the results obtained were compared to those found in the literature. Good agreement between the results obtained by the numerical method and those taken on site for the temperature values.

Keywords: tank, storage, liquefied natural gas, natural convection, thermal radiation, numerical simulation

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Authors: Shuang Luo, Er-Xiang Song

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Many problems in geotechnical engineering, such as foundation deformation, groundwater seepage, seismic wave propagation and geothermal transfer problems, may involve analysis in the ground which can be seen as extending to infinity. To that end, consideration has to be given regarding how to deal with the unbounded domain to be analyzed by using numerical methods, such as finite element method (FEM), finite difference method (FDM) or finite volume method (FVM). A simple artificial boundary approach derived from the analytical solutions for transient radial seepage problems, is introduced. It should be noted, however, that the analytical solutions used to derive the artificial boundary are particular solutions under certain boundary conditions, such as constant hydraulic head at the origin or constant pumping rate of the well. When dealing with unbounded domains with unsteady boundary conditions, a more sophisticated artificial boundary approach to deal with the infinity of the domain is presented. By applying Laplace transforms and introducing some specially defined auxiliary variables, the global artificial boundary conditions (ABCs) are simplified to local ones so that the computational efficiency is enhanced significantly. The introduced two local ABCs are implemented in a finite element computer program so that various seepage problems can be calculated. The two approaches are first verified by the computation of a one-dimensional radial flow problem, and then tentatively applied to more general two-dimensional cylindrical problems and plane problems. Numerical calculations show that the local ABCs can not only give good results for one-dimensional axisymmetric transient flow, but also applicable for more general problems, such as axisymmetric two-dimensional cylindrical problems, and even more general planar two-dimensional flow problems for well doublet and well groups. An important advantage of the latter local boundary is its applicability for seepage under rapidly changing unsteady boundary conditions, and even the computational results on the truncated boundary are usually quite satisfactory. In this aspect, it is superior over the former local boundary. Simulation of relatively long operational time demonstrates to certain extents the numerical stability of the local boundary. The solutions of the two local ABCs are compared with each other and with those obtained by using large element mesh, which proves the satisfactory performance and obvious superiority over the large mesh model.

Keywords: transient seepage, unbounded domain, artificial boundary condition, numerical simulation

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Authors: Marzieh Zarei

Abstract:

Well instability is one of the most fundamental challenges faced by the oil and gas industry. Well wall stability analysis is a gap to be filled in the oil industry. The collection of static data such as well logging leads to the construction of a geomechanical numerical model, which will help in assessing the probable risks in future drilling. In this paper, geomechanical model was designed, and mechanical properties of the rock was determined at all points of the model. It was found the safe mud window was determined and the minimum and maximum mud pressures were determined in the ranges of 70-60 MPa and 110-100 MPa, respectively.

Keywords: geomechanics, numerical model, well stability, in-situ stress, underbalanced drilling

Procedia PDF Downloads 95