Search results for: DFT calculations

Authors: M. Talebzadegan, S. Bina , I. Riazi

Abstract:

The purpose of this paper is to present an active solar energy system to supply heating demands of the teaching staff dormitory of Islamic Azad University of Ramhormoz. The design takes into account the solar radiations and climate data of Ramhormoz town and is based on the daily warm water consumption for health demands of 450 residents of the dormitory, which is equal to 27000 lit of 50 C° water, and building heating requirements with an area of 3500 m² well-protected by heatproof materials. First, heating demands of the building were calculated, then a hybrid system made up of solar and fossil energies was developed and finally, the design was economically evaluated. Since there is only roof space for using 110 flat solar water heaters, the calculations were made to hybridize solar water heating system with heat pumping system in which solar energy contributes 67% of the heat generated. According to calculations, the Net Present Value “N.P.V.” of revenue stream exceeds “N.P.V.” of cash paid off in this project over three years, which makes economically quite promising. The return of investment and payback period of the project is 4 years. Also, the Internal Rate of Return (IRR) of the project was 25%, which exceeds bank rate of interest in Iran and emphasizes the desirability of the project.

Keywords: solar energy, heat demand, renewable, pollution

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Authors: Sourabh Jain, Parul Madan

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Traffic noise pollution has become a challenging problem for all metro cities of India due to rapid urbanization, growing population and rising number of vehicles and transport development. In Delhi the prime source of noise pollution is vehicular traffic. In Delhi it is found that the ambient noise level (Leq) is exceeding the standard permissible value at all the locations. Noise barriers or enclosures are definitely useful in obtaining effective deduction of traffic noise disturbances in urbanized areas. US’s Federal Highway Administration Model (FHWA) and Calculation of Road Traffic Noise (CORTN) of UK are used to develop spread sheets for noise prediction. Spread sheets are also developed for evaluating effectiveness of existing boundary walls abutting houses in mitigating noise, redesigning them as noise barriers. Study was also carried out to examine the changes in noise level due to designed noise barrier by using both models FHWA and CORTN respectively. During the collection of various data it is found that receivers are located far away from road at Rithala and Moolchand sites and hence extra barrier height needed to meet prescribed limits was less as seen from calculations and most of the noise diminishes by propagation effect.On the basis of overall study and data analysis, it is concluded that FHWA and CORTN models under estimate noise levels. FHWA model predicted noise levels with an average percentage error of -7.33 and CORTN predicted with an average percentage error of -8.5. It was observed that at all sites noise levels at receivers were exceeding the standard limit of 55 dB. It was seen from calculations that existing walls are reducing noise levels. Average noise reduction due to walls at Rithala was 7.41 dB and at Panchsheel was 7.20 dB and lower amount of noise reduction was observed at Friend colony which was only 5.88. It was observed from analysis that Friends colony sites need much greater height of barrier. This was because of residential buildings abutting the road. At friends colony great amount of traffic was observed since it is national highway. At this site diminishing of noise due to propagation effect was very less.As FHWA and CORTN models were developed in excel programme, it eliminates laborious calculations of noise. There was no reflection correction in FHWA models as like in CORTN model.

Keywords: IFHWA, CORTN, Noise Sources, Noise Barriers

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Authors: Liqiang Gong, Hanguang Fu

Abstract:

In order to further improve the wear resistance of Hypereutectic High Chromium Cast iron (HHCCI), the effects of different Cu contents on the microstructure and properties of HHCCI were systematically studied. It was found that with the increase of Cu content, the carbide size was refined, and the increase of Cu content led to the increase of austenite and the decrease of hardness in as-cast HHCCI. After heat treatment at 1050 °C, the hardness of HHCCI increased significantly compared with as-cast. And with the increase of Cu content, the hardness of HHCCI increased first and then decreased, and the hardness was the highest when 0.5 wt.% Cu was added. The increase of copper content promotes the precipitation of secondary carbides and makes the interface between α-Fe and M23C6-type secondary carbides a semi-coherent boundary. With the increase of Cu content, the wear loss of HHCCI decreased after heat treatment at 1050 °C, and the wear resistance improved. When the Cu content increased to 1.0 wt.%, the wear resistance of HHCCI was the best, which was 2.6 times that of copper-free HHCCI. The continued increase of copper content has no obvious effect on the wear resistance of HHCCI. In addition, a small amount of Cu tends to adsorb on the (0001) preferential growth surface of M₇C₃-type carbides, thereby refining the carbides. From the First-principles calculations, the solid solution strengthening effect of Cu on the matrix and the adsorption and refinement of carbides were revealed, and the influence mechanism on the wear resistance of HHCCI was characterized.

Keywords: hypereutectic high chromium cast iron, cu alloying, carbides, wear resistance, first-principles calculations

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Authors: Arleta Rifati Nixha, Mustafa Arslan, Adem Ergün, Nahit Gencer

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Polyphenol oxidase (PPO), sometimes referred to as phenol oxidase, catecholase, phenolase, catechol oxidase, or even tyrosinase, is considered to be an o-dipenol. PPO (EC 1.14.18.1), a multifunctional copper containing enzyme, is widely distributed in nature. It catalyzes two distinct reactions of melanin synthesis: a hydroxylation of monophenols to o-diphenols (monophenolase activity) and an oxidation of o-diphenols to o-quinones (diphenolase activity), both using molecular oxygen. Additionaly, investigation demonstrated that various dermatological disorders, such as age spots and freckle, were caused by the accumulation of an excessive level of epidermal pigmentation. Tyrosinase has also been linked to Parkinson’s and other neurodegenerative diseases. Nitrogen heterocycles have received a great deal of attention in the literature because of biological properties. Especially, among these heterocyclic systems, pyridine containing compounds have been the subject of expanding research efforts in heteroaromatic and biological chemistry. The pyrido [2,3-d] pyrimidine heterocycles, which are those annelated to a pyrimidine ring, are important because of their wide range of biological and pharmaceutical applications (i.e., bronchodilators, vasodilators) and their anti-allergic, cardiotonic, antihypertensive, and hepatoprotective activities. In this study series of 12 new carbazole substituted pyridopyrimidine urea(thiourea) derivatives were synthesized and evaluated effect on PPO. Additionally, we presented structure-activity relationship analyses and theoretical calculations of the compounds.

Keywords: carbazole, pyridopyrimidine, urea, thiourea, tyrosinase inhibitors

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Authors: Eslam Dabbish, Fortuna Ponte, Stefano Scoditti, Emilia Sicilia, Gloria Mazzone

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The medical techniques based on the use of light for activating the drug are occupying a prominent place in the cancer treatment due to their selectivity that contributes to reduce undesirable side effects of conventional chemotherapy. Among these therapeutic treatments, photodynamic therapy (PDT) and photoactivated chemotherapy (PACT) are emerging as complementary approaches for selective destruction of neoplastic tissue through direct cellular damage. Both techniques rely on the employment of a molecule, photosensitizer (PS), able to absorb within the so-called therapeutic window. Thus, the exposure to light of otherwise inert molecules promotes the population of excited states of the drug, that in PDT are able to produce the cytotoxic species, such as 1O2 and other ROS, in PACT can be responsible of the active species release or formation. Following the success of cisplatin in conventional treatments, many other transition metal complexes were explored as anticancer agents for applications in different medical approaches, including PDT and PACT, in order to improve their chemical, biological and photophysical properties. In this field, several crucial characteristics of candidate PSs can be accurately predicted from first principle calculations, especially in the framework of density functional theory and its time-dependent formulation, contributing to the understanding of the entire photochemical pathways involved which can ultimately help in improving the efficiency of a drug. A brief overview of the outcomes on some platinum and ruthenium-based PSs proposed for the application in the two phototherapies will be provided.

Keywords: TDDFT, metal complexes, PACT, PDT

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Authors: Marcin Szlachetka, Konrad Pietrykowski

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Modeling of a combustion process in a 9-cylinder aircraft engine is presented. The simulations of the combustion process in the IC engine have provided the information on the spatial and time distributions of selected quantities within the combustion chamber of the engine. The numerical analysis results have been compared with the results of indication process of the engine on the test stand. Modeling of combustion process an auto-ignited IC engine in the AVL Fire was carried out within the study. For the calculations, a ECFM-3Z model was used. Verification of simulation results was carried out by comparison of the pressure in the cylinder. The courses of indicated pressure, obtained from the simulations and during the engine tests mounted on a test stand were compared. The engine was braked by the propeller, which results in an adequate external power characteristics. The test object is a modified ASz-62IR engine with the injection system. The engine was running at take-off power. To check the optimum ignition timing regarding power, calculations, tests were performed for 7 different moments of ignition. The analyses of temperature distribution in the cylinder depending on the moments of ignition were carried out. Additional the course of pressure in the cylinder at different angles of ignition delays of the second spark plug were examined. The swirling of the mixture in the combustion chamber was also analysed. It has been shown that the largest vortexes occur in the middle of the chamber, and gets smaller, closer to the combustion chamber walls. This work has been financed by the Polish National Centre for Research and Development, INNOLOT, under Grant Agreement No. INNOLOT/I/1/NCBR/2013.

Keywords: CFD, combustion, internal combustion engine, aircraft engine

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Authors: M. Talebzadegan, S. Bina, I. Riazi

Abstract:

The purpose of this paper is to present an active solar energy system to supply heating demands of the teaching staff dormitory of the Islamic Azad University of Ramhormoz. The design takes into account the solar radiations and climate data of Ramhormoz town and is based on the daily warm water consumption for health demands of 450 residents of the dormitory, which is equal to 27000 lit of 50-C° water, and building heating requirements with an area of 3500 m² well-protected by heatproof materials. First, heating demands of the building were calculated, then a hybrid system made up of solar and fossil energies was developed and finally, the design was economically evaluated. Since there is only roof space for using 110 flat solar water heaters, the calculations were made to hybridize solar water heating system with heat pumping system in which solar energy contributes 67% of the heat generated. According to calculations, the net present value “N.P.V.” of revenue stream exceeds “N.P.V.” of cash paid off in this project over three years, which makes economically quite promising. The return of investment and payback period of the project is 4 years. Also, the internal rate of return (IRR) of the project was 25%, which exceeds bank rate of interest in Iran and emphasizes the desirability of the project.

Keywords: Solar energy, Heat Demand, Renewable , Pollution

Procedia PDF Downloads 225

Authors: Neritan Shkodrani, Klearta Rrushi, Anxhela Shaha

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Generally, the design of axial load capacity of deep foundations is based on the data provided from field tests, such as SPT (Standard Penetration Test) and CPT (Cone Penetration Test) tests. This paper reports the results of axial load capacity analysis of drilled shafts at a construction site at Semani, in Fier county, Fier prefecture in Albania. In this case, the axial load capacity analyses are based on the data of 416 SPT tests and 12 CPTU tests, which are carried out in this site construction using 12 boreholes (10 borings of a depth 30.0 m and 2 borings of a depth of 80.0m). The considered foundation widths range from 0.5m to 2.5 m and foundation embedment lengths is fixed at a value of 25m. SPT – based analytical methods from the Japanese practice of design (Building Standard Law of Japan) and CPT – based analytical Eslami and Fellenius methods are used for obtaining axial ultimate load capacity of drilled shafts. The considered drilled shaft (25m long and 0.5m - 2.5m in diameter) is analyzed for the soil conditions of each borehole. The values obtained from sets of calculations are shown in different charts. Then the reported axial load capacity values acquired from SPT and CPTU data are compared and some conclusions are found related to the mentioned methods of calculations.

Keywords: deep foundations, drilled shafts, axial load capacity, ultimate load capacity, allowable load capacity, SPT test, CPTU test

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Authors: Iftikhar Hussain, Muhammad Ahmad, Xi Chen, Li Yuxiang

Abstract:

Transition metal phosphides and phosphates are newly emerged electrode material candidates in energy storage devices. For the first time, we report uniformly distributed, interconnected, and well-aligned two-dimensional nanosheets made from trimetallic Zn-Co-Ga phosphate (ZCGP) electrode materials with preserved crystal phase. It is found that the ZCGP electrode material exhibits about 2.85 and 1.66 times higher specific capacity than mono- and bimetallic phosphate electrode materials at the same current density. The trimetallic ZCGP electrode exhibits superior conductivity, lower internal resistance (IR) drop, and high Coulombic efficiency compared to mono- and bimetallic phosphate. The charge storage mechanism is studied for mono- bi- and trimetallic electrode materials, which illustrate the diffusion-dominated battery-type behavior. By means of density functional theory (DFT) calculations, ZCGP shows superior metallic conductivity due to the modified exchange splitting originating from 3d-orbitals of Co atoms in the presence of Zn and Ga. Moreover, a hybrid supercapacitor (ZCGP//rGO) device is engineered, which delivered a high energy density (ED) of 40 W h kg⁻¹ and a high-power density (PD) of 7,745 W kg⁻¹, lighting 5 different colors of light emitting diodes (LEDs). These outstanding results confirm the promising battery-type electrode materials for energy storage applications.

Keywords: trimetallic phosphate, nanosheets, DFT calculations, hybrid supercapacitor, binder-free, synergistic effect

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Authors: Ömer Tamer, Davut Avcı, Yusuf Atalay

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Novel picolinate complex of manganese(II) ion, [Mn(pic)2] [pic: picolinate or 2-pyridinecarboxylate], was prepared and fully characterized by single crystal X-ray structure determination. The manganese(II) complex was characterized by FT-IR, FT-Raman and UV–Vis spectroscopic techniques. The C=O, C=N and C=C stretching vibrations were found to be strong and simultaneously active in IR and spectra. In order to support these experimental techniques, density functional theory (DFT) calculations were performed at Gaussian 09W. Although the supramolecular interactions have some influences on the molecular geometry in solid state phase, the calculated data show that the predicted geometries can reproduce the structural parameters. The molecular modeling and calculations of IR, Raman and UV-vis spectra were performed by using DFT levels. Nonlinear optical (NLO) properties of synthesized complex were evaluated by the determining of dipole moment (µ), polarizability (α) and hyperpolarizability (β). Obtained results demonstrated that the manganese(II) complex is a good candidate for NLO material. Stability of the molecule arising from hyperconjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. The highest occupied and the lowest unoccupied molecular orbitals (HOMO and LUMO) which is also known the frontier molecular orbitals were simulated, and obtained energy gap confirmed that charge transfer occurs within manganese(II) complex. Molecular electrostatic potential (MEP) for synthesized manganese(II) complex displays the electrophilic and nucleophilic regions. From MEP, the the most negative region is located over carboxyl O atoms while positive region is located over H atoms.

Keywords: DFT, picolinate, IR, Raman, nonlinear optic

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Authors: Nishant Rodrigues, Nicole Spanedda, Chilukuri K. Mohan, Arindam Chakraborty

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A crucial objective in quantum chemistry is the computation of the energy levels of chemical systems. This task requires electron-repulsion integrals as inputs, and the steep computational cost of evaluating these integrals poses a major numerical challenge in efficient implementation of quantum chemical software. This work presents a moment-based machine-learning approach for the efficient evaluation of electron-repulsion integrals. These integrals were approximated using linear combinations of a small number of moments. Machine learning algorithms were applied to estimate the coefficients in the linear combination. A random forest approach was used to identify promising features using a recursive feature elimination approach, which performed best for learning the sign of each coefficient but not the magnitude. A neural network with two hidden layers were then used to learn the coefficient magnitudes along with an iterative feature masking approach to perform input vector compression, identifying a small subset of orbitals whose coefficients are sufficient for the quantum state energy computation. Finally, a small ensemble of neural networks (with a median rule for decision fusion) was shown to improve results when compared to a single network.

Keywords: quantum energy calculations, atomic orbitals, electron-repulsion integrals, ensemble machine learning, random forests, neural networks, feature extraction

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Authors: Andreas Stollwitzer, Lara Bettinelli, Josef Fink

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The expansion of the high-speed rail network over the past decades has resulted in new challenges for engineers, including traffic-induced resonance vibrations of railway bridges. Excessive resonance-induced speed-dependent accelerations of railway bridges during high-speed traffic can lead to negative consequences such as fatigue symptoms, distortion of the track, destabilisation of the ballast bed, and potentially even derailment. A realistic prognosis of bridge vibrations during high-speed traffic must not only rely on the right choice of an adequate calculation model for both bridge and train but first and foremost on the use of dynamic model parameters which reflect reality appropriately. However, comparisons between measured and calculated bridge vibrations are often characterised by considerable discrepancies, whereas dynamic calculations overestimate the actual responses and therefore lead to uneconomical results. This gap between measurement and calculation constitutes a complex research issue and can be traced to several causes. One major cause is found in the dynamic properties of the ballasted track, more specifically in the persisting, substantial uncertainties regarding the consideration of the ballasted track (mechanical model and input parameters) in dynamic calculations. Furthermore, the discrepancy is particularly pronounced concerning the damping values of the bridge, as conservative values have to be used in the calculations due to normative specifications and lack of knowledge. By using a large-scale test facility, the analysis of the dynamic behaviour of ballasted track has been a major research topic at the Institute of Structural Engineering/Steel Construction at TU Wien in recent years. This highly specialised test facility is designed for isolated research of the ballasted track's dynamic stiffness and damping properties – independent of the bearing structure. Several mechanical models for the ballasted track consisting of one or more continuous spring-damper elements were developed based on the knowledge gained. These mechanical models can subsequently be integrated into bridge models for dynamic calculations. Furthermore, based on measurements at the test facility, model-dependent stiffness and damping parameters were determined for these mechanical models. As a result, realistic mechanical models of the railway bridge with different levels of detail and sufficiently precise characteristic values are available for bridge engineers. Besides that, this contribution also presents another practical application of such a bridge model: Based on the bridge model, determination equations for the damping factor (as Lehr's damping factor) can be derived. This approach constitutes a first-time method that makes the damping factor of a railway bridge calculable. A comparison of this mathematical approach with measured dynamic parameters of existing railway bridges illustrates, on the one hand, the apparent deviation between normatively prescribed and in-situ measured damping factors. On the other hand, it is also shown that a new approach, which makes it possible to calculate the damping factor, provides results that are close to reality and thus raises potentials for minimising the discrepancy between measurement and calculation.

Keywords: ballasted track, bridge dynamics, damping, model design, railway bridges

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Authors: Elena Pummer, Holger Schuettrumpf

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By today underground pumped storage plants as an outstanding alternative for classical pumped storage plants do not exist. They are needed to ensure the required balance between production and demand of energy. As a short to medium term storage pumped storage plants have been used economically over a long period of time, but their expansion is limited locally. The reasons are in particular the required topography and the extensive human land use. Through the use of underground reservoirs instead of surface lakes expansion options could be increased. Fulfilling the same functions, several hydrodynamic processes result in the specific design of the underground reservoirs and must be implemented in the planning process of such systems. A combined 3D numerical and experimental approach leads to currently unknown results about the occurring wave types and their behavior in dependence of different design and operating criteria. For the 3D numerical simulations, OpenFOAM was used and combined with an experimental approach in the laboratory of the Institute of Hydraulic Engineering and Water Resources Management at RWTH Aachen University, Germany. Using the finite-volume method and an explicit time discretization, a RANS-Simulation (k-ε) has been run. Convergence analyses for different time discretization, different meshes etc. and clear comparisons between both approaches lead to the result, that the numerical and experimental models can be combined and used as hybrid model. Undular bores partly with secondary waves and breaking bores occurred in the underground reservoir. Different water levels and discharges change the global effects, defined as the time-dependent average of the water level as well as the local processes, defined as the single, local hydrodynamic processes (water waves). Design criteria, like branches, directional changes, changes in cross-section or bottom slope, as well as changes in roughness have a great effect on the local processes, the global effects remain unaffected. Design calculations for underground pumped storage plants were developed on the basis of existing formulae and the results of the hybrid approach. Using the design calculations reservoirs heights as well as oscillation periods can be determined and lead to the knowledge of construction and operation possibilities of the plants. Consequently, future plants can be hydraulically optimized applying the design calculations on the local boundary conditions.

Keywords: energy storage, experimental approach, hybrid approach, undular and breaking Bores, 3D numerical approach

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Authors: E. S. Kozlyakova, A. A. Eliseev, A. V. Moskin, A. Y. Akhrorov, P. S. Berdonosov, V. A. Dolgikh, K. N. Denisova, P. Lemmens, B. Rahaman, S. Das, T. Saha-Dasgupta, A. N. Vasiliev, O. S. Volkova

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Considerable attention has been paid recently to FeTe₂O₅Cl due to reduced dimensionality and frustration in the magnetic subsystem, succession of phase transitions, and multiferroicity. The efforts to grow its selenite sibling resulted in mixed halide compound, Fe(Te₁.₅Se₀.₅)O₅Cl, which was found crystallizing in a new structural type and possessing properties drastically different from those of a parent system. Hereby we report the studies of magnetization M and specific heat Cₚ, combined with Raman spectroscopy and density functional theory calculations in Fe(Te₁.₅Se₀.₅)O₅Cl. Its magnetic subsystem features weakly coupled Fe³⁺ - Fe³⁺ dimers showing the regime of short-range correlations at TM ~ 70 K and long-range order at TN = 22 K. In a magnetically ordered state, sizable spin-orbital interactions lead to a small canting of Fe³⁺ moments. The density functional theory calculations of leading exchange interactions were found in agreement with measurements of thermodynamic properties and Raman spectroscopy. Besides, because of the relatively large magnetic moment of the Fe³⁺ ion, we found that magnetic dipole-dipole interactions contribute significantly to experimentally observed orientation of magnetization easy axis in ac-plane. As a conclusion, we suggest a model of magnetic subsystem in magnetically ordered state of Fe(Te₁.₅Se₀.₅)O₅Cl based on a model of interacting dimers.

Keywords: dipole-dipole interactions, low dimensional magnetism, selenite, spin canting

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

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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

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Authors: Ahmed El-Banbi, Ahmed El-Maraghi

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PVT properties are needed as input data in all reservoir, production, and surface facilities engineering calculations. In the absence of PVT reports on valid reservoir fluid samples, engineers rely on PVT correlations to generate the required PVT data. The accuracy of PVT correlations varies, and no correlation group has been found to provide accurate results for all oil types. The effect of inaccurate PVT data can be significant in engineering calculations and is well documented in the literature. Bubble point pressure can sometimes be obtained from external sources. In this paper, we show how to utilize the known bubble point pressure to improve the accuracy of calculated PVT properties from correlations. We conducted a systematic study using around 250 reservoir oil samples to quantify the effect of pre-knowledge of bubble point pressure. The samples spanned a wide range of oils, from very volatile oils to black oils and all the way to low-GOR oils. A method for shifting both undersaturated and saturated sections of the PVT properties curves to the correct bubble point is explained. Seven PVT correlation families were used in this study. All PVT properties (e.g., solution gas-oil ratio, formation volume factor, density, viscosity, and compressibility) were calculated using the correct bubble point pressure and the correlation estimated bubble point pressure. Comparisons between the calculated PVT properties and actual laboratory-measured values were made. It was found that pre-knowledge of bubble point pressure and using the shifting technique presented in the paper improved the correlation-estimated values by 10% to more than 30%. The most improvement was seen in the solution gas-oil ratio and formation volume factor.

Keywords: PVT data, PVT properties, PVT correlations, bubble point pressure

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Authors: Shahin A. Abdel-Naby, Asad T. Hassan

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Astrophysical plasma environments can be classified into collisionally ionized (CP) and photoionizedplasmas (PP). In the PP, ionization is caused by an external radiation field, while it is caused by electron collision in the CP. Accurate and reliable laboratory astrophysical data for electron-ion recombination is needed for plasma modeling for low and high-temperatures. Dielectronic recombination (DR) is the dominant recombination process for the CP for most of the ions. When a free electron is captured by an ion with simultaneous excitation of its core, a doubly-exited intermediate state may be formed. The doubly excited state relaxes either by electron emission (autoionization) or by radiative decay (photon emission). DR process takes place when the relaxation occurs to a bound state by a photon emission. DR calculations at low-temperatures are problematic and challenging since small uncertaintiesin the low-energy DR resonance positions can produce huge uncertainties in DR rate coefficients.DR rate coefficients for N²⁺ and O³⁺ ions are calculated using state-of-the-art multi-configurationBreit-Pauli atomic structure AUTOSTRUCTURE collisional package within the generalized collisional-radiative framework. Level-resolved calculations for RR and DR rate coefficients from the ground and metastable initial states are produced in an intermediate coupling scheme associated withn = 0 and n = 1 core-excitations. DR cross sections for these ions are convoluted with the experimental electron-cooler temperatures to produce DR rate coefficients. Good agreements are foundbetween these rate coefficients and theexperimental measurements performed at CRYRING heavy-ionstorage ring for both ions.

Keywords: atomic data, atomic process, electron-ion collision, plasmas

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Authors: Mohsen Ramezan Shirazi, Orod Zarrin, Komeil Valipourian

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This study investigated the behavior of improved soft soils through the vibro replacement technique by considering their settlements and consolidation rates and the applicability of this technique in various types of soils and settlement and bearing capacity calculations.

Keywords: bearing capacity, expansive clay, stone columns, vibro techniques

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Authors: Jelena Vucicevic

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Reliability analysis represents a very important task in different areas of work. In any industry, this is crucial for maintenance, efficiency, safety and monetary costs. There are ways to calculate reliability, unreliability, failure density and failure rate. This paper will try to introduce another way of calculating reliability by using R statistical software. R is a free software environment for statistical computing and graphics. It compiles and runs on a wide variety of UNIX platforms, Windows and MacOS. The R programming environment is a widely used open source system for statistical analysis and statistical programming. It includes thousands of functions for the implementation of both standard and new statistical methods. R does not limit user only to operation related only to these functions. This program has many benefits over other similar programs: it is free and, as an open source, constantly updated; it has built-in help system; the R language is easy to extend with user-written functions. The significance of the work is calculation of time to failure or reliability in a new way, using statistic. Another advantage of this calculation is that there is no need for technical details and it can be implemented in any part for which we need to know time to fail in order to have appropriate maintenance, but also to maximize usage and minimize costs. In this case, calculations have been made on diesel generator fans but the same principle can be applied to any other part. The data for this paper came from a field engineering study of the time to failure of diesel generator fans. The ultimate goal was to decide whether or not to replace the working fans with a higher quality fan to prevent future failures. Seventy generators were studied. For each one, the number of hours of running time from its first being put into service until fan failure or until the end of the study (whichever came first) was recorded. Dataset consists of two variables: hours and status. Hours show the time of each fan working and status shows the event: 1- failed, 0- censored data. Censored data represent cases when we cannot track the specific case, so it could fail or success. Gaining the result by using R was easy and quick. The program will take into consideration censored data and include this into the results. This is not so easy in hand calculation. For the purpose of the paper results from R program have been compared to hand calculations in two different cases: censored data taken as a failure and censored data taken as a success. In all three cases, results are significantly different. If user decides to use the R for further calculations, it will give more precise results with work on censored data than the hand calculation.

Keywords: censored data, R statistical software, reliability analysis, time to failure

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Authors: R. Khenata, T. Djied, R. Ahmed, H. Baltache, S. Bin-Omran, A. Bouhemadou

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We predict structural, phase transition as well as opto-electronic properties of the filled-tetrahedral (Nowotny-Juza) NaZnAs compound in this study. Calculations are carried out by employing the full potential (FP) linearized augmented plane wave (LAPW) plus local orbitals (lo) scheme developed within the structure of density functional theory (DFT). Exchange-correlation energy/potential (EXC/VXC) functional is treated using Perdew-Burke and Ernzerhof (PBE) parameterization for generalized gradient approximation (GGA). In addition to Trans-Blaha (TB) modified Becke-Johnson (mBJ) potential is incorporated to get better precision for optoelectronic properties. Geometry optimization is carried out to obtain the reliable results of the total energy as well as other structural parameters for each phase of NaZnAs compound. Order of the structural transitions as a function of pressure is found as: Cu2Sb type → β → α phase in our study. Our calculated electronic energy band structures for all structural phases at the level of PBE-GGA as well as mBJ potential point out; NaZnAs compound is a direct (Γ–Γ) band gap semiconductor material. However, as compared to PBE-GGA, mBJ potential approximation reproduces higher values of fundamental band gap. Regarding the optical properties, calculations of real and imaginary parts of the dielectric function, refractive index, reflectivity coefficient, absorption coefficient and energy loss-function spectra are performed over a photon energy ranging from 0.0 to 30.0 eV by polarizing incident radiation in parallel to both [100] and [001] crystalline directions.

Keywords: NaZnAs, FP-LAPW+lo, structural properties, phase transition, electronic band-structure, optical properties

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Authors: Ahmad Odeh

Abstract:

Researchers are currently more concerned about the calculations of energy at the operational stage, mainly due to its larger environmental impact, but the fact remains, embodied energies represent a substantial contributor unaccounted for in the overall energy computation method. The calculation of materials’ embodied energy during the construction stage is complicated. This is due to the various factors involved. The equipment used, fuel needed, and electricity required for each type of materials varies with location and thus the embodied energy will differ for each project. Moreover, the method used in manufacturing, transporting and putting in place will have significant influence on the materials’ embodied energy. This anomaly has made it difficult to calculate or even bench mark the usage of such energies. This paper presents a model aimed at calculating embodied energies based on such variabilities. It presents a systematic approach that uses an efficient method of calculation to provide a new insight for the selection of construction materials. The model is developed in a BIM environment. The quantification of materials’ energy is determined over the three main stages of their lifecycle: manufacturing, transporting and placing. The model uses three major databases each of which contains set of the construction materials that are most commonly used in building projects. The first dataset holds information about the energy required to manufacture any type of materials, the second includes information about the energy required for transporting the materials while the third stores information about the energy required by machinery to place the materials in their intended locations. Through geospatial data analysis, the model automatically calculates the distances between the suppliers and construction sites and then uses dataset information for energy computations. The computational sum of all the energies is automatically calculated and then the model provides designers with a list of usable equipment along with the associated embodied energies.

Keywords: BIM, lifecycle energy assessment, building automation, energy conservation

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Authors: Giorgio Visentin, Alexei A. Buchachenko

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Recent proposals to use Yb dimer as an optical clock and as a sensor for non-Newtonian gravity imply the knowledge of its interaction potential. Here, the ground-state Born-Oppenheimer Yb₂ potential energy curve is represented by a semi-analytical function, consisting of short- and long-range contributions. For the former, the systematic ab initio all-electron exact 2-component scalar-relativistic CCSD(T) calculations are carried out. Special care is taken to saturate diffuse basis set component with the atom- and bond-centered primitives and reach the complete basis set limit through n = D, T, Q sequence of the correlation-consistent polarized n-zeta basis sets. Similar approaches are used to the long-range dipole and quadrupole dispersion terms by implementing the CCSD(3) polarization propagator method for dynamic polarizabilities. Dispersion coefficients are then computed through Casimir-Polder integration. The semiclassical constraint on the number of the bound vibrational levels known for the ¹⁷⁴Yb isotope is used to scale the potential function. The scaling, based on the most accurate ab initio results, bounds the interaction energy of two Yb atoms within the narrow 734 ± 4 cm⁻¹ range, in reasonable agreement with the previous ab initio-based estimations. The resulting potentials can be used as the reference for more sophisticated models that go beyond the Born-Oppenheimer approximation and provide the means of their uncertainty estimations. The work is supported by Russian Science Foundation grant # 17-13-01466.

Keywords: ab initio coupled cluster methods, interaction potential, semi-analytical function, ytterbium dimer

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Authors: Goran Baloevic, Jure Radnic, Nikola Grgic

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The application of frames with masonry or panel infill is common in the engineering practice. In these cases, a frame is often considered to be a primary structure, while an infill is considered to be a secondary structure. In past calculations, the infill was rarely included in the design of frame structures in terms of their bearing capacity and safety. Recent calculations of such structures necessarily include the effect of infill since it contributes to stiffness and bearing capacity of overall system, especially under horizontal loads. In certain cases, if the infill is not included in the seismic design of frame structures, the result can be lower design safety. However, since the different configuration of the infill through the building’s height can be made, it is possible that contribution of such infill to the overall bearing capacity can be lower and seismic forces on the building can be increased due to greater stiffness of the structure. So far, many experimental and numerical researches on the behavior of infilled frames under horizontal static forces and earthquake have been performed. In this paper, several masonry-infilled concrete and steel frames under horizontal static forces and earthquake are analysed. The experimental results by shake-table and numerical results are compared in terms of the bearing capacity of bare and infilled frames. Herein, the stiffness of frames and infill were varied, with different position of the infill and different types of openings. Cases with positive and negative effects of the infill to the bearing capacity of the frames were considered. Finally, main conclusions and recommendations for practical application and design of masonry-infilled concrete and steel frames are given.

Keywords: bearing capacity, infilled frame, numerical model, shake table

Procedia PDF Downloads 435

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

Procedia PDF Downloads 169

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

Procedia PDF Downloads 278

Authors: Xavier Bertrand, Alexandre Cayrel

Abstract:

The early phase of an aircraft development is instrumental as it really drives the potential of a new concept. Any weakness in the high-level design (wing planform, moveable surfaces layout etc.) will be extremely difficult and expensive to recover later in the aircraft development process. Aerodynamic evaluation in this very early development phase is driven by two main criteria: a short lead-time to allow quick iterations of the geometrical design, and a high quality of the calculations to get an accurate & reliable assessment of the current status. These two criteria are usually quite contradictory. Actually, short lead time of a couple of hours from end-to-end can be obtained with very simple tools (semi-empirical methods for instance) although their accuracy is limited, whereas higher quality calculations require heavier/more complex tools, which obviously need more complex inputs as well, and a significantly longer lead time. At this point, the choice has to be done between accuracy and lead-time. A brand new approach has been developed within Airbus, aiming at obtaining quickly high quality evaluations of the aerodynamic of an aircraft. This methodology is based on a joint use of Surrogate Modelling and a lifting line code. The Surrogate Modelling is used to get the wing sections characteristics (e.g. lift coefficient vs. angle of attack), whatever the airfoil geometry, the status of the moveable surfaces (aileron/spoilers) or the high-lift devices deployment. From these characteristics, the lifting line code is used to get the 3D effects on the wing whatever the flow conditions (low/high Mach numbers etc.). This methodology has been applied successfully to a concept of medium range aircraft.

Keywords: aerodynamics, lifting line, surrogate model, CFD

Procedia PDF Downloads 320

Authors: Oleg Ye Sysoyev, Artem Yu Dobryshkin, Nyein Sitt Naing

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Cylindrical shells are widely used in the construction of buildings and structures, as well as in the air structure. Thin-walled casings made of aluminum alloys are an effective substitute for reinforced concrete and steel structures in construction. The correspondence of theoretical calculations and the actual behavior of aluminum alloy structures is to ensure their trouble-free operation. In the laboratory of our university, "Building Constructions" conducted an experimental study to determine the effect of the system of attached masses on the natural oscillations of shallow cylindrical shells of aluminum alloys, the results of which were compared with theoretical calculations. The purpose of the experiment is to measure the free oscillations of an open, sloping cylindrical shell for various variations of the attached masses. Oscillations of an open, slender, thin-walled cylindrical shell, rectangular in plan, were measured using induction accelerometers. The theoretical calculation of the shell was carried out on the basis of the equations of motion of the theory of shallow shells, using the Bubnov-Galerkin method. A significant splitting of the flexural frequency spectrum is found, influenced not only by the systems of attached маsses but also by the values of the wave formation parameters, which depend on the relative geometric dimensions of the shell. The correspondence of analytical and experimental data is found, using the example of an open shell of alloy D19, which allows us to speak about the high quality of the study. A qualitative new analytical solution of the problem of determining the value of the oscillation frequency of the shell, carrying a system of attached masses is shown.

Keywords: open hollow shell, nonlinear oscillations, associated mass, frequency

Procedia PDF Downloads 253

Authors: Seyed Ali Mahdipour, Maryam Shafeei Sarvestani

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Radiation pressure acceleration (RPA) and target normal sheath acceleration (TNSA) are the most important methods of Laser-accelerated proton beams (LAP) planning systems.LAP has inspired novel applications that can benefit from proton bunch properties different from conventionally accelerated proton beams. The secondary neutron and photon produced in the collision of protons with beamline components are of the important concern in proton therapy. Various published Monte Carlo researches evaluated the beamline and shielding considerations for TNSA method, but there is no studies directly address secondary neutron and photon production from RPA method in LAP. The purpose of this study is to calculate the flux distribution of neutron and photon secondary radiations on the first area ofLAP and to determine the optimize thickness and radius of the energyselector in a LAP planning system based on RPA method. Also, we present the Monte Carlo calculations to determine the appropriate beam pipe for shielding a LAP planning system. The GEANT4 Monte Carlo toolkit has been used to simulate a secondary radiation production in LAP. A section of new multifunctional LAP beamlinehas been proposed, based on the pulsed power solenoid scheme as a GEANT4 toolkit. The results show that the energy selector is the most important source of neutron and photon secondary particles in LAP beamline. According to the calculations, the pure Tungsten energy selector not be the proper case, and using of Tungsten+Polyethylene or Tungsten+Graphitecomposite selectors will reduce the production of neutron and photon intensities by approximately ~10% and ~25%, respectively. Also the optimal radiuses of energy selectors were found to be ~4 cm and ~6 cm for a 3 degree and 5 degree proton deviation angles, respectively.

Keywords: neutron, photon, flux distribution, energy selector, GEANT4 toolkit

Procedia PDF Downloads 78

Authors: M. N. Zelenin, V. S. Mikhailov, R. P. Zhivotovsky

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It is known that residual welding deformations give negative effect to processability and operational quality of welded structures, complicating their assembly and reducing strength. Therefore, selection of optimal technology, ensuring minimum welding deformations, is one of the main goals in developing a technology for manufacturing of welded structures. Through years, JSC SSTC has been developing a theory for estimation of welding deformations and practical activities for reducing and compensating such deformations during welding process. During long time a methodology was used, based on analytic dependence. This methodology allowed defining volumetric changes of metal due to welding heating and subsequent cooling. However, dependences for definition of structures deformations, arising as a result of volumetric changes of metal in the weld area, allowed performing calculations only for simple structures, such as units, flat sections and sections with small curvature. In case of complex 3D structures, estimations on the base of analytic dependences gave significant errors. To eliminate this shortage, it was suggested to use finite elements method for resolving of deformation problem. Here, one shall first calculate volumes of longitudinal and transversal shortenings of welding joints using method of analytic dependences and further, with obtained shortenings, calculate forces, which action is equivalent to the action of active welding stresses. Further, a finite-elements model of the structure is developed and equivalent forces are added to this model. Having results of calculations, an optimal sequence of assembly and welding is selected and special measures to reduce and compensate welding deformations are developed and taken.

Keywords: residual welding deformations, longitudinal and transverse shortenings of welding joints, method of analytic dependences, finite elements method

Procedia PDF Downloads 384

Authors: Stephen M. Magu

Abstract:

The 9/11 and Christmas bombing attacks in the United States are mostly associated with the inability of intelligence agencies to connect dots based on intelligence that was already available. The 1998, 2002, 2013 and several 2014 terrorist attacks in Kenya, on the other hand, are probably driven by a completely different dynamic: the invisible hand of corruption. The World Bank and Transparency International annually compute the Worldwide Governance Indicators and the Corruption Perception Index respectively. What perhaps is not adequately captured in the corruption metrics is the impact of corruption on terrorism. The World Bank data includes variables such as the control of corruption, (estimates of) government effectiveness, political stability and absence of violence/terrorism, regulatory quality, rule of law and voice and accountability. TI's CPI does not include measures related to terrorism, but it is plausible that there is an expectation of some terrorism impact arising from corruption. This paper, by examining the incidence, frequency and total number of terrorist attacks that have occurred especially since 1990, and further examining the specific cases of Kenya and Nigeria, argues that in addition to having major effects on governance, corruption has an even more frightening impact: that of facilitating and/or violating security mechanisms to the extent that foreign nationals can easily obtain identification that enables them to perpetuate major events, targeting powerful countries' interests in countries with weak corruption-fighting mechanisms. The paper aims to model interactions that demonstrate the cost/benefit analysis and agents' rational calculations as being non-rational calculations, given the ultimate impact. It argues that eradication of corruption is not just a matter of a better business environment, but that it is implicit in national security, and that for anti-corruption crusaders, this is an argument more potent than the economic cost / cost of doing business argument.

Keywords: corruption, global south, identification, passports, terrorism

Procedia PDF Downloads 393