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calculation</title> <meta name="description" content="Search results for: ab initio calculation"> <meta name="keywords" content="ab initio calculation"> <meta name="viewport" content="width=device-width, initial-scale=1, minimum-scale=1, maximum-scale=1, user-scalable=no"> <meta charset="utf-8"> <link href="https://cdn.waset.org/favicon.ico" type="image/x-icon" rel="shortcut icon"> <link href="https://cdn.waset.org/static/plugins/bootstrap-4.2.1/css/bootstrap.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/plugins/fontawesome/css/all.min.css" rel="stylesheet"> <link href="https://cdn.waset.org/static/css/site.css?v=150220211555" rel="stylesheet"> </head> <body> <header> <div class="container"> <nav class="navbar navbar-expand-lg navbar-light"> <a class="navbar-brand" href="https://waset.org"> <img src="https://cdn.waset.org/static/images/wasetc.png" alt="Open Science Research Excellence" title="Open Science Research Excellence" /> </a> <button class="d-block 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action="https://publications.waset.org/abstracts/search"> <div id="custom-search-input"> <div class="input-group"> <i class="fas fa-search"></i> <input type="text" class="search-query" name="q" placeholder="Author, Title, Abstract, Keywords" value="ab initio calculation"> <input type="submit" class="btn_search" value="Search"> </div> </div> </form> </div> </div> <div class="row mt-3"> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Commenced</strong> in January 2007</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Frequency:</strong> Monthly</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Edition:</strong> International</div> </div> </div> <div class="col-sm-3"> <div class="card"> <div class="card-body"><strong>Paper Count:</strong> 1321</div> </div> </div> </div> <h1 class="mt-3 mb-3 text-center" style="font-size:1.6rem;">Search results for: ab initio calculation</h1> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1321</span> Ab Initio Spectroscopic Study of the Electronic Properties of the (Bana)+ Molecular Ion</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Tahani%20H.%20Alluhaybi">Tahani H. Alluhaybi</a>, <a href="https://publications.waset.org/abstracts/search?q=Leila%20Mejrissi"> Leila Mejrissi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In the present theoretical study, we investigated adiabatically the electronic structure of the (BaNa)+ by the use of the ab initio calculation. We optimized a large atomic GTO basis set for Na and Ba atoms. The (BaNa)+ molecular ion is considered a two-electron thank to a non-empirical pseudo-potentials approach applied to Ba and Na cores with the Core Polarization Potentials operator (CPP). Then, we performed the Full Configuration Interaction (FCI) method. Accordingly, we calculated the adiabatic Potential Energy Curves (PECs) and their spectroscopic constants (well depth De, transition energies Te, the equilibrium distances Re, vibrational constant ⍵e, and anharmonic constant ⍵exe) for 10 electronic states in Σ+ symmetry. Then we determined the vibrational level energies and their spacing, and the electric Permanent Dipole Moments (PDM). <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ab%20initio" title="Ab initio">Ab initio</a>, <a href="https://publications.waset.org/abstracts/search?q=dipole%20moment" title=" dipole moment"> dipole moment</a>, <a href="https://publications.waset.org/abstracts/search?q=non-empirical%20pseudo-potential" title=" non-empirical pseudo-potential"> non-empirical pseudo-potential</a>, <a href="https://publications.waset.org/abstracts/search?q=potential%20energy%20curves" title=" potential energy curves"> potential energy curves</a>, <a href="https://publications.waset.org/abstracts/search?q=spectroscopic%20constants" title=" spectroscopic constants"> spectroscopic constants</a>, <a href="https://publications.waset.org/abstracts/search?q=vibrational%20energy" title=" vibrational energy"> vibrational energy</a> </p> <a href="https://publications.waset.org/abstracts/152989/ab-initio-spectroscopic-study-of-the-electronic-properties-of-the-bana-molecular-ion" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/152989.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">115</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1320</span> Theoretical and Experimental Study of Iron Oxide Thin Film</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Fahima%20Djefaflia">Fahima Djefaflia</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Loutfi%20Benkhedir"> M. Loutfi Benkhedir </a> </p> <p class="card-text"><strong>Abstract:</strong></p> The aim of this work was to development and characterisation of iron oxide thin films by spray pyrolysis technique. Influences of deposition parameters pile temperature on structural and optical properties have been studied Thin films are analysed by various techniques of materials. The structural characterization of films by analysis of spectra of X-ray diffraction showed that the films prepared at T=350,400,450 are crystalline and amorphous at T=300C. For particular condition, two phases hematiteFe2O3 and magnetite Fe3O4 have been observed.The UV-Visible spectrophotometer of this films confirms that it is possible to obtain films with a transmittance of about 15-30% in the visible range. In addition, this analysis allowed us to determine the optical gap and disorder of films. We conclude that the increase in temperature is accompanied by a reduction in the optical gap with increasing in disorder. An ab initio calculation for this phase shows that the results are in good agreement with the experimental results. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=spray%20pyrolysis%20technique" title="spray pyrolysis technique">spray pyrolysis technique</a>, <a href="https://publications.waset.org/abstracts/search?q=iron%20oxide" title=" iron oxide"> iron oxide</a>, <a href="https://publications.waset.org/abstracts/search?q=ab%20initio%20calculation" title=" ab initio calculation"> ab initio calculation</a>, <a href="https://publications.waset.org/abstracts/search?q=optical%20properties" title=" optical properties"> optical properties</a> </p> <a href="https://publications.waset.org/abstracts/18983/theoretical-and-experimental-study-of-iron-oxide-thin-film" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/18983.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">557</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1319</span> Raman and FTIR Studies of Azobenzene: Experimental and Theoretical Approach</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Gomti%20Devi">Gomti Devi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Photoisomerization has been attracting to researchers due to its wide range of applications in optical switches, polymeric chains, liquid-crystalline systems and bilayer membranes etc. Azobenzene is a photochromic molecule which exhibits a reversible isomerisation process between its trans and cis isomers of different stability. An investigation has been conducted of the effects of temperature on intensity and position of Raman band of N=N, C-N stretching modes of Azobenzene (AZBN). It was found that the N=N stretching mode of Raman band shape shifts to lower frequency region with the increase in temperature. The Raman intensity was also decreased with the increase of temperature. The change in bandwidth with the increase in temperature has been studied. The FTIR spectrum of the molecule is recorded so as to complement the Raman spectra. In order to investigate the possibility of undergoing dimerization and trimerization as well as the stability of this molecule, ab initio calculation for geometry optimization and vibrational wavenumber calculation have been performed. Theoretically calculated values are found in good agreement with the experimental results. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=azobenzene" title="azobenzene">azobenzene</a>, <a href="https://publications.waset.org/abstracts/search?q=temperature" title=" temperature"> temperature</a>, <a href="https://publications.waset.org/abstracts/search?q=ab-initio" title=" ab-initio"> ab-initio</a>, <a href="https://publications.waset.org/abstracts/search?q=frequency" title=" frequency"> frequency</a> </p> <a href="https://publications.waset.org/abstracts/40134/raman-and-ftir-studies-of-azobenzene-experimental-and-theoretical-approach" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/40134.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">336</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1318</span> First Principle Calculation of The Magnetic Properties of Mn-doped 6H-SiC</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=M.%20Al%20Azri">M. Al Azri</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Elzain"> M. Elzain</a>, <a href="https://publications.waset.org/abstracts/search?q=K.%20Bouziane"> K. Bouziane</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20M.%20Ch%C3%A9rif"> S. M. Chérif</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The electronic and magnetic properties of 6H-SiC with Mn impurities have been calculated using ab-initio calculations. Various configurations of Mn sites and Si and C vacancies were considered. The magnetic coupling between the two Mn atoms at substitutional and interstitials sites with and without vacancies is studied as a function of Mn atoms interatomic distance. It was found that the magnetic interaction energy decreases with increasing distance between the magnetic atoms. The energy levels appearing in the band gap due to vacancies and due to Mn impurities are determined. The calculated DOS’s are used to analyze the nature of the exchange interaction between the impurities. The band coupling model based on the p-d and d-d level repulsions between Mn and SiC has been used to describe the magnetism observed in each configuration. Furthermore, the impacts of applying U to Mn-d orbital on the magnetic moment have also been investigated. The results are used to understand the experimental data obtained on Mn- 6H-SiC (as-implanted and as –annealed) for various Mn concentration (CMn = 0.7%, 1.6%, 7%). <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=ab-initio%20calculations" title="ab-initio calculations">ab-initio calculations</a>, <a href="https://publications.waset.org/abstracts/search?q=diluted%20magnetic%20semiconductors" title=" diluted magnetic semiconductors"> diluted magnetic semiconductors</a>, <a href="https://publications.waset.org/abstracts/search?q=magnetic%20properties" title=" magnetic properties"> magnetic properties</a>, <a href="https://publications.waset.org/abstracts/search?q=silicon%20carbide" title=" silicon carbide"> silicon carbide</a> </p> <a href="https://publications.waset.org/abstracts/34017/first-principle-calculation-of-the-magnetic-properties-of-mn-doped-6h-sic" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/34017.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">291</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1317</span> Accurate Binding Energy of Ytterbium Dimer from Ab Initio Calculations and Ultracold Photoassociation Spectroscopy</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Giorgio%20Visentin">Giorgio Visentin</a>, <a href="https://publications.waset.org/abstracts/search?q=Alexei%20A.%20Buchachenko"> Alexei A. Buchachenko</a> </p> <p class="card-text"><strong>Abstract:</strong></p> 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. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=ab%20initio%20coupled%20cluster%20methods" title="ab initio coupled cluster methods">ab initio coupled cluster methods</a>, <a href="https://publications.waset.org/abstracts/search?q=interaction%20potential" title=" interaction potential"> interaction potential</a>, <a href="https://publications.waset.org/abstracts/search?q=semi-analytical%20function" title=" semi-analytical function"> semi-analytical function</a>, <a href="https://publications.waset.org/abstracts/search?q=ytterbium%20dimer" title=" ytterbium dimer"> ytterbium dimer</a> </p> <a href="https://publications.waset.org/abstracts/130115/accurate-binding-energy-of-ytterbium-dimer-from-ab-initio-calculations-and-ultracold-photoassociation-spectroscopy" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/130115.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">154</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1316</span> Electronic, Structure and Magnetic Properties of KXF3(X= Fe, Co, Mn, V) from Ab Initio Calculations</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=M.%20Ibrir">M. Ibrir</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20Berri"> S. Berri</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20Lakel"> S. Lakel</a>, <a href="https://publications.waset.org/abstracts/search?q=D.%20Maouche%20%20And%20Y.%20Medkour"> D. Maouche And Y. Medkour</a> </p> <p class="card-text"><strong>Abstract:</strong></p> We have performed first-principle calculations of the structural, electronic and magnetic properties of KFeF3, KCoF3, KMnF3, KVF3, using full-potential linearized augmented plane-wave (FP-LAPW) scheme within GGA. Features such as the lattice constant, bulk modulus and its pressure derivative are reported. Also, we have presented our results of the band structure and the density of states. The magnetic moments of KFeF3, KCoF3, KMnF3, KVF3 compounds are in most came from the exchange-splitting of X-3d orbital. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ab%20initio%20calculations" title="Ab initio calculations">Ab initio calculations</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20structure" title=" electronic structure"> electronic structure</a>, <a href="https://publications.waset.org/abstracts/search?q=magnetic%20materials" title=" magnetic materials"> magnetic materials</a> </p> <a href="https://publications.waset.org/abstracts/14222/electronic-structure-and-magnetic-properties-of-kxf3x-fe-co-mn-v-from-ab-initio-calculations" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/14222.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">420</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1315</span> High-Pressure Calculations of the Elastic Properties of ZnSx Se 1−x Alloy in the Virtual-Crystal Approximation</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=N.%20Lebga">N. Lebga</a>, <a href="https://publications.waset.org/abstracts/search?q=Kh.%20Bouamama"> Kh. Bouamama</a>, <a href="https://publications.waset.org/abstracts/search?q=K.%20Kassali"> K. Kassali</a> </p> <p class="card-text"><strong>Abstract:</strong></p> We report first-principles calculation results on the structural and elastic properties of ZnS x Se1−x alloy for which we employed the virtual crystal approximation provided with the ABINIT program. The calculations done using density functional theory within the local density approximation and employing the virtual-crystal approximation, we made a comparative study between the numerical results obtained from ab-initio calculation using ABINIT or Wien2k within the Density Functional Theory framework with either Local Density Approximation or Generalized Gradient approximation and the pseudo-potential plane-wave method with the Hartwigzen Goedecker Hutter scheme potentials. It is found that the lattice parameter, the phase transition pressure, and the elastic constants (and their derivative with respect to the pressure) follow a quadratic law in x. The variation of the elastic constants is also numerically studied and the phase transformations are discussed in relation to the mechanical stability criteria. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=density%20functional%20theory" title="density functional theory">density functional theory</a>, <a href="https://publications.waset.org/abstracts/search?q=elastic%20properties" title=" elastic properties"> elastic properties</a>, <a href="https://publications.waset.org/abstracts/search?q=ZnS" title=" ZnS"> ZnS</a>, <a href="https://publications.waset.org/abstracts/search?q=ZnSe" title=" ZnSe"> ZnSe</a>, <a href="https://publications.waset.org/abstracts/search?q=" title=" "> </a> </p> <a href="https://publications.waset.org/abstracts/33371/high-pressure-calculations-of-the-elastic-properties-of-znsx-se-1x-alloy-in-the-virtual-crystal-approximation" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/33371.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">574</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1314</span> Ab Initio Approach to Generate a Binary Bulk Metallic Glass Foam</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Jonathan%20Galvan-Colin">Jonathan Galvan-Colin</a>, <a href="https://publications.waset.org/abstracts/search?q=Ariel%20Valladares"> Ariel Valladares</a>, <a href="https://publications.waset.org/abstracts/search?q=Renela%20Valladares"> Renela Valladares</a>, <a href="https://publications.waset.org/abstracts/search?q=Alexander%20Valladares"> Alexander Valladares</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Both porous materials and bulk metallic glasses have been studied due to their potential applications and their exceptional physical and chemical properties. However, each material presents certain drawbacks which have been thought to be overcome by generating bulk metallic glass foams (BMGF). Although some experimental reports have been performed on multicomponent BMGF, still no ab initio works have been published, as far as we know. We present an approach based on the expanding lattice (EL) method to generate binary amorphous nanoporous Cu64Zr36. Starting from two different configurations: a 108-atom crystalline cubic supercell (cCu64Zr36) and a 108-atom amorphous supercell (aCu64Zr36), both with an initial density of 8.06 g/cm3, we applied EL method to halve the density and to get 50% of porosity. After the lattice expansion the supercells were subject to ab initio molecular dynamics for 500 steps at constant room temperature. Then, the samples were geometry-optimized and characterized with the pair and radial distribution functions, bond-angle distributions and a coordination number analysis. We found that pores appeared along specific spatial directions different from one to another and that they differed in size and form as well, which we think is related to the initial structure. Due to the lack of experimental counterparts our results should be considered predictive and further studies are needed in order to handle a larger number of atoms and its implication on pore topology. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=ab%20initio%20molecular%20dynamics" title="ab initio molecular dynamics">ab initio molecular dynamics</a>, <a href="https://publications.waset.org/abstracts/search?q=bulk%20mettalic%20glass" title=" bulk mettalic glass"> bulk mettalic glass</a>, <a href="https://publications.waset.org/abstracts/search?q=porous%20alloy" title=" porous alloy"> porous alloy</a> </p> <a href="https://publications.waset.org/abstracts/4111/ab-initio-approach-to-generate-a-binary-bulk-metallic-glass-foam" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/4111.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">263</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1313</span> Spectroscopic Constant Calculation of the BeF Molecule </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Nayla%20El-Kork">Nayla El-Kork</a>, <a href="https://publications.waset.org/abstracts/search?q=Farah%20Korjieh"> Farah Korjieh</a>, <a href="https://publications.waset.org/abstracts/search?q=Ahmed%20Bentiba"> Ahmed Bentiba</a>, <a href="https://publications.waset.org/abstracts/search?q=Mahmoud%20Korek"> Mahmoud Korek</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Ab-initio calculations have been performed to investigate the spectroscopic constants for the diatomic compound BeF. Values of the internuclear distance Re, the harmonic frequency ωe, the rotational constants Be, the electronic transition energy with respect to the ground state Te, the eignvalues Ev, the abscissas of the turning points Rmin, Rmax, the rotational constants Bv and the centrifugal distortion constants Dv have been calculated for the molecule’s ground and excited electronic states. Results are in agreement with experimental data. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=spectroscopic%20constant" title="spectroscopic constant">spectroscopic constant</a>, <a href="https://publications.waset.org/abstracts/search?q=potential%20energy%20curve" title=" potential energy curve"> potential energy curve</a>, <a href="https://publications.waset.org/abstracts/search?q=diatomic%20molecule" title=" diatomic molecule"> diatomic molecule</a>, <a href="https://publications.waset.org/abstracts/search?q=spectral%20analysis" title=" spectral analysis"> spectral analysis</a> </p> <a href="https://publications.waset.org/abstracts/28671/spectroscopic-constant-calculation-of-the-bef-molecule" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/28671.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">569</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1312</span> Molecular Electrostatic Potential in Z-3N(2-Ethoxyphenyl), 2-N'(2-Ethoxyphenyl) Imino Thiazolidin-4-one Molecule by Ab Initio and DFT Methods</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Manel%20Boulakoud">Manel Boulakoud</a>, <a href="https://publications.waset.org/abstracts/search?q=Abdelkader%20Chouaih"> Abdelkader Chouaih</a>, <a href="https://publications.waset.org/abstracts/search?q=Fodil%20Hamzaoui"> Fodil Hamzaoui</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=DFT" title="DFT">DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=ab%20initio" title=" ab initio"> ab initio</a>, <a href="https://publications.waset.org/abstracts/search?q=HOMO-LUMO" title=" HOMO-LUMO"> HOMO-LUMO</a>, <a href="https://publications.waset.org/abstracts/search?q=organic%20compounds" title=" organic compounds"> organic compounds</a> </p> <a href="https://publications.waset.org/abstracts/43840/molecular-electrostatic-potential-in-z-3n2-ethoxyphenyl-2-n2-ethoxyphenyl-imino-thiazolidin-4-one-molecule-by-ab-initio-and-dft-methods" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/43840.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">535</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1311</span> Electronic States at SnO/SnO2 Heterointerfaces</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=A.%20Albar">A. Albar</a>, <a href="https://publications.waset.org/abstracts/search?q=U.%20Schwingenschlogel"> U. Schwingenschlogel</a> </p> <p class="card-text"><strong>Abstract:</strong></p> 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. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=density%20of%20states" title="density of states">density of states</a>, <a href="https://publications.waset.org/abstracts/search?q=ab-initio%20calculations" title=" ab-initio calculations"> ab-initio calculations</a>, <a href="https://publications.waset.org/abstracts/search?q=interface%20states" title=" interface states"> interface states</a>, <a href="https://publications.waset.org/abstracts/search?q=charge%20transfer" title=" charge transfer"> charge transfer</a> </p> <a href="https://publications.waset.org/abstracts/1949/electronic-states-at-snosno2-heterointerfaces" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/1949.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">418</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1310</span> Ab-Initio Study of Native Defects in SnO Under Strain</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=A.%20Albar">A. Albar</a>, <a href="https://publications.waset.org/abstracts/search?q=D.%20B.%20Granato"> D. B. Granato</a>, <a href="https://publications.waset.org/abstracts/search?q=U.%20Schwingenschlogl"> U. Schwingenschlogl</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Tin monoxide (SnO) has promising properties to be applied as a p-type semiconductor in transparent electronics. To this end, it is necessary to understand the behavior of defects in order to control them. We use density functional theory to study native defects of SnO under tensile and compressive strain. We show that Sn vacancies are more stable under tension and less stable under compression, irrespectively of the charge state. In contrast, O vacancies behave differently for different charge. It turns out that the most stable defect under compression is the +1 charged O vacancy in a Sn-rich environment and the charge neutral O interstitial in an O-rich environment. Therefore, compression can be used to transform SnO from an n-type into un-doped semiconductor. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=native%20defects" title="native defects">native defects</a>, <a href="https://publications.waset.org/abstracts/search?q=ab-initio" title=" ab-initio"> ab-initio</a>, <a href="https://publications.waset.org/abstracts/search?q=point%20defect" title=" point defect"> point defect</a>, <a href="https://publications.waset.org/abstracts/search?q=tension" title=" tension"> tension</a>, <a href="https://publications.waset.org/abstracts/search?q=compression" title=" compression"> compression</a>, <a href="https://publications.waset.org/abstracts/search?q=semiconductor" title=" semiconductor"> semiconductor</a> </p> <a href="https://publications.waset.org/abstracts/1948/ab-initio-study-of-native-defects-in-sno-under-strain" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/1948.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">396</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1309</span> Full Potential Calculation of Structural and Electronic Properties of Perovskite BiAlO3 and BiGaO3</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=M.%20Harmel">M. Harmel</a>, <a href="https://publications.waset.org/abstracts/search?q=H.%20Khachai"> H. Khachai</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The first principles within the full potential linearized augmented plane wave (FP-LAPW) method were applied to study the structural and electronic properties of cubic perovskite-type compounds BiAlO3 and BiGaO3. The lattice constant, bulk modulus, its pressure derivative, band structure and density of states were obtained. The results show that BiGaO3 should exhibit higher hardness and stiffness than BiAlO3. The Al–O or Ga–O bonds are typically covalent with a strong hybridization as well as Bi–O ones that have a significant ionic character. Both materials are weakly ionic and exhibit wide and indirect band gaps, which are typical of insulators. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=DFT" title="DFT">DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=Ab%20initio" title=" Ab initio"> Ab initio</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20structure" title=" electronic structure"> electronic structure</a>, <a href="https://publications.waset.org/abstracts/search?q=Perovskite%20structure" title=" Perovskite structure"> Perovskite structure</a>, <a href="https://publications.waset.org/abstracts/search?q=ferroelectrics" title=" ferroelectrics"> ferroelectrics</a> </p> <a href="https://publications.waset.org/abstracts/41169/full-potential-calculation-of-structural-and-electronic-properties-of-perovskite-bialo3-and-bigao3" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/41169.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">397</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1308</span> Coding Considerations for Standalone Molecular Dynamics Simulations of Atomistic Structures</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=R.%20O.%20Ocaya">R. O. Ocaya</a>, <a href="https://publications.waset.org/abstracts/search?q=J.%20J.%20Terblans"> J. J. Terblans</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The laws of Newtonian mechanics allow ab-initio molecular dynamics to model and simulate particle trajectories in material science by defining a differentiable potential function. This paper discusses some considerations for the coding of ab-initio programs for simulation on a standalone computer and illustrates the approach by C language codes in the context of embedded metallic atoms in the face-centred cubic structure. The algorithms use velocity-time integration to determine particle parameter evolution for up to several thousands of particles in a thermodynamical ensemble. Such functions are reusable and can be placed in a redistributable header library file. While there are both commercial and free packages available, their heuristic nature prevents dissection. In addition, developing own codes has the obvious advantage of teaching techniques applicable to new problems. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=C%20language" title="C language">C language</a>, <a href="https://publications.waset.org/abstracts/search?q=molecular%20dynamics" title=" molecular dynamics"> molecular dynamics</a>, <a href="https://publications.waset.org/abstracts/search?q=simulation" title=" simulation"> simulation</a>, <a href="https://publications.waset.org/abstracts/search?q=embedded%20atom%20method" title=" embedded atom method"> embedded atom method</a> </p> <a href="https://publications.waset.org/abstracts/48277/coding-considerations-for-standalone-molecular-dynamics-simulations-of-atomistic-structures" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/48277.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">305</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1307</span> A Comparison of Energy Calculations for a Single-Family Detached Home with Two Energy Simulation Methods</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Amir%20Sattari">Amir Sattari</a> </p> <p class="card-text"><strong>Abstract:</strong></p> For newly produced houses and energy renovations, an energy calculation needs to be conducted. This is done to verify whether the energy consumption criteria of the house -to reach the energy targets by 2020 and 2050- are in-line with the norms. The main purpose of this study is to confirm whether easy to use energy calculation software or hand calculations used by small companies or individuals give logical results compared to advanced energy simulation program used by researchers or bigger companies. There are different methods for calculating energy consumption. In this paper, two energy calculation programs are used and the relation of energy consumption with solar radiation is compared. A hand calculation is also done to validate whether the hand calculations are still reasonable. The two computer programs which have been used are TMF Energi (the easy energy calculation variant used by small companies or individuals) and IDA ICE - Indoor Climate and Energy (the advanced energy simulation program used by researchers or larger companies). The calculations are done for a standard house from the Swedish house supplier Fiskarhedenvillan. The method is based on having the same conditions and inputs in the different calculation forms so that the results can be compared and verified. The house has been faced differently to see how the orientation affects energy consumption in different methods. The results for the simulations are close to each other and the hand calculation differs from the computer programs by only 5%. Even if solar factors differ due to the orientation of the house, energy calculation results from different computer programs and even hand calculation methods are in line with each other. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=energy%20calculation" title="energy calculation">energy calculation</a>, <a href="https://publications.waset.org/abstracts/search?q=energy%20consumption" title=" energy consumption"> energy consumption</a>, <a href="https://publications.waset.org/abstracts/search?q=energy%20simulation" title=" energy simulation"> energy simulation</a>, <a href="https://publications.waset.org/abstracts/search?q=IDA%20ICE" title=" IDA ICE"> IDA ICE</a>, <a href="https://publications.waset.org/abstracts/search?q=TMF%20energi" title=" TMF energi"> TMF energi</a> </p> <a href="https://publications.waset.org/abstracts/112034/a-comparison-of-energy-calculations-for-a-single-family-detached-home-with-two-energy-simulation-methods" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/112034.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">115</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1306</span> Ab initio Simulation of Y2O3 -Doped Cerium Using Heyd–Scuseria–Ernzerhof HSE Hybrid Functional and DFT+U Approaches</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=M.%20Taibeche">M. Taibeche</a>, <a href="https://publications.waset.org/abstracts/search?q=L.%20Guerbous"> L. Guerbous</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Kechouane"> M. Kechouane</a>, <a href="https://publications.waset.org/abstracts/search?q=R.%20Nedjar"> R. Nedjar</a>, <a href="https://publications.waset.org/abstracts/search?q=T.%20Zergoug"> T. Zergoug</a> </p> <p class="card-text"><strong>Abstract:</strong></p> It is known that Y2O3 Material is the most important among the sesquioxides within the general class of refractory ceramics. Indeed, this compound has many applications such as sintering optical windows, components for rare-earth doped lasers as well as inorganic scintillators in the detection scintillation. In particular Eu2+ and Ce3+ are favored dopants in many the scintillators due to its allowed optical 5d-4f transition. In this work, we present new results concerning structural and electronic properties of Ce-doped Y2O3, investigated by density functional theory (DFT), using the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional and DFT+U two approaches. When, we compared the results from the two methods we obtain a good agreement available experimental data. Furthermore, the effect of cerium on the material has also been studied and discussed in the same framework. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=DFT" title="DFT">DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=vienne%20ab%20initio%20simulation%20packages" title=" vienne ab initio simulation packages"> vienne ab initio simulation packages</a>, <a href="https://publications.waset.org/abstracts/search?q=scintillators" title=" scintillators"> scintillators</a>, <a href="https://publications.waset.org/abstracts/search?q=Heyd%E2%80%93Scuseria%E2%80%93Ernzerhof%20%28HSE%29%20hybrid%20functional" title=" Heyd–Scuseria–Ernzerhof (HSE) hybrid functional"> Heyd–Scuseria–Ernzerhof (HSE) hybrid functional</a> </p> <a href="https://publications.waset.org/abstracts/16526/ab-initio-simulation-of-y2o3-doped-cerium-using-heyd-scuseria-ernzerhof-hse-hybrid-functional-and-dftu-approaches" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/16526.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">518</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1305</span> Electronic and Optical Properties of Li₂S Antifluorite Material</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Brahim%20Bahloul">Brahim Bahloul</a>, <a href="https://publications.waset.org/abstracts/search?q=Khatir%20Babesse"> Khatir Babesse</a>, <a href="https://publications.waset.org/abstracts/search?q=Azzedine%20Dkhira"> Azzedine Dkhira</a>, <a href="https://publications.waset.org/abstracts/search?q=Yacine%20Bahloul"> Yacine Bahloul</a>, <a href="https://publications.waset.org/abstracts/search?q=Dalila%20Hammoutene"> Dalila Hammoutene</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In this paper, we investigate with ab initio calculations some structural and optoelectronic properties of Li₂S compound. The structural and electronic properties of the Li₂S antifluorite structure have been studied by first-principles calculations within the density functional theory (DFT), whereas the optical properties have been obtained using empirical relationships such as the modified Moss relation. Our calculated lattice parameters are in good agreement with the experimental data and other theoretical calculations. The electronic band structures and density of states were obtained. The anti-fluorite Li₂S present an indirect band gap of 3.388 eV at equilibrium. The top of the valence bands reflects the p electronic character for both structures. The calculated energy gaps and optical constants are in good agreement with experimental measurements. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ab%20initio%20calculations" title="Ab initio calculations">Ab initio calculations</a>, <a href="https://publications.waset.org/abstracts/search?q=antifluorite" title=" antifluorite"> antifluorite</a>, <a href="https://publications.waset.org/abstracts/search?q=electronic%20properties" title=" electronic properties"> electronic properties</a>, <a href="https://publications.waset.org/abstracts/search?q=optical%20properties" title=" optical properties"> optical properties</a> </p> <a href="https://publications.waset.org/abstracts/92204/electronic-and-optical-properties-of-li2s-antifluorite-material" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/92204.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">290</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1304</span> First-Principles Density Functional Study of Nitrogen-Doped P-Type ZnO</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Abdusalam%20Gsiea">Abdusalam Gsiea</a>, <a href="https://publications.waset.org/abstracts/search?q=Ramadan%20Al-habashi"> Ramadan Al-habashi</a>, <a href="https://publications.waset.org/abstracts/search?q=Mohamed%20Atumi"> Mohamed Atumi</a>, <a href="https://publications.waset.org/abstracts/search?q=Khaled%20Atmimi"> Khaled Atmimi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> We present a theoretical investigation on the structural, electronic properties and vibrational mode of nitrogen impurities in ZnO. The atomic structures, formation and transition energies and vibrational modes of (NO3)i interstitial or NO4 substituting on an oxygen site ZnO were computed using ab initio total energy methods. Based on Local density functional theory, our calculations are in agreement with one interpretation of bound-excition photoluminescence for N-doped ZnO. First-principles calculations show that (NO3)i defects interstitial or NO4 substituting on an Oxygen site in ZnO are important suitable impurity for p-type doping in ZnO. However, many experimental efforts have not resulted in reproducible p-type material with N2 and N2O doping. by means of first-principle pseudo-potential calculation we find that the use of NO or NO2 with O gas might help the experimental research to resolve the challenge of achieving p-type ZnO. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=DFF" title="DFF">DFF</a>, <a href="https://publications.waset.org/abstracts/search?q=nitrogen" title=" nitrogen"> nitrogen</a>, <a href="https://publications.waset.org/abstracts/search?q=p-type" title=" p-type"> p-type</a>, <a href="https://publications.waset.org/abstracts/search?q=ZnO" title=" ZnO"> ZnO</a> </p> <a href="https://publications.waset.org/abstracts/46018/first-principles-density-functional-study-of-nitrogen-doped-p-type-zno" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/46018.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">463</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1303</span> Study of NGL Feed Price Calculation for a Typical NGL Fractionation Plant</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Simin%20Eydivand">Simin Eydivand</a>, <a href="https://publications.waset.org/abstracts/search?q=Ali%20Ghanadieslami"> Ali Ghanadieslami</a>, <a href="https://publications.waset.org/abstracts/search?q=Reza%20Amiri"> Reza Amiri</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Natural gas liquids (NGLs) are light hydrocarbons that are dissolved in associated or non‐associated natural gas in a hydrocarbon reservoir and are produced within a gas stream. There are different ways to calculate the price of NGL. In this study, a spreadsheet calculation method is used for calculation of NGL price with an attractive economy of IRR 25%. For a typical NGL Plant with 3,200,000 t/y capacity of investment and operation of 90% capacity to have IRR 25%, the price of NGL is calculated 277 $/t. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=natural%20gas%20liquid" title="natural gas liquid">natural gas liquid</a>, <a href="https://publications.waset.org/abstracts/search?q=NGL" title=" NGL"> NGL</a>, <a href="https://publications.waset.org/abstracts/search?q=LPG" title=" LPG"> LPG</a>, <a href="https://publications.waset.org/abstracts/search?q=price" title=" price"> price</a>, <a href="https://publications.waset.org/abstracts/search?q=NGL%20fractionation" title=" NGL fractionation"> NGL fractionation</a>, <a href="https://publications.waset.org/abstracts/search?q=NF" title=" NF"> NF</a>, <a href="https://publications.waset.org/abstracts/search?q=investment" title=" investment"> investment</a>, <a href="https://publications.waset.org/abstracts/search?q=IRR" title=" IRR"> IRR</a>, <a href="https://publications.waset.org/abstracts/search?q=NPV" title=" NPV"> NPV</a> </p> <a href="https://publications.waset.org/abstracts/33705/study-of-ngl-feed-price-calculation-for-a-typical-ngl-fractionation-plant" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/33705.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">406</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1302</span> Structural and Magnetic Properties of Mn-Doped 6H-SiC</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=M.%20Al%20Azri">M. Al Azri</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Elzain"> M. Elzain</a>, <a href="https://publications.waset.org/abstracts/search?q=K.%20Bouziane"> K. Bouziane</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20M.%20Ch%C3%A9rif"> S. M. Chérif</a> </p> <p class="card-text"><strong>Abstract:</strong></p> n-Type 6H-SiC(0001) substrates were implanted with three fluencies of Mn+ 5x1015 Mn/cm2 (Mn content: 0.7%), 1x1016 (~2 %), and 5x1016 cm–2 (7%) with implantation energy of 80 keV and substrate temperature of 365ºC. The samples were characterized using Rutherford Backscattering and Channeling Spectroscopy (RBS/C), High-Resolution X-Ray Diffraction technique (HRXRD), micro-Raman Spectroscopy (μRS), and Superconducting Quantum Interference Device (SQUID) techniques. The aim of our work is to investigate implantation induced defects with dose and to study any correlation between disorder-composition and magnetic properties. In addition, ab-initio calculations were used to investigate the structural and magnetic properties of Mn-doped 6H-SiC. Various configurations of Mn sites and vacancy types were considered. The calculations showed that a substitutional Mn atom at Si site possesses larger magnetic moment than Mn atom at C site. A model is introduced to explain the dependence of the magnetic structure on site occupation. The magnetic properties of ferromagnetically (FM) and antiferromagnetically (AFM) coupled pairs of Mn atoms with and without neighboring vacancies have also been explored. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=ab-initio%20calculations" title="ab-initio calculations">ab-initio calculations</a>, <a href="https://publications.waset.org/abstracts/search?q=diluted%20magnetic%20semiconductors" title=" diluted magnetic semiconductors"> diluted magnetic semiconductors</a>, <a href="https://publications.waset.org/abstracts/search?q=magnetic%20properties" title=" magnetic properties"> magnetic properties</a>, <a href="https://publications.waset.org/abstracts/search?q=silicon%20carbide" title=" silicon carbide"> silicon carbide</a> </p> <a href="https://publications.waset.org/abstracts/32955/structural-and-magnetic-properties-of-mn-doped-6h-sic" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/32955.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">324</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1301</span> An Investigation on Hot-Spot Temperature Calculation Methods of Power Transformers</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ahmet%20Y.%20Arabul">Ahmet Y. Arabul</a>, <a href="https://publications.waset.org/abstracts/search?q=Ibrahim%20Senol"> Ibrahim Senol</a>, <a href="https://publications.waset.org/abstracts/search?q=Fatma%20Keskin%20Arabul"> Fatma Keskin Arabul</a>, <a href="https://publications.waset.org/abstracts/search?q=Mustafa%20G.%20Aydeniz"> Mustafa G. Aydeniz</a>, <a href="https://publications.waset.org/abstracts/search?q=Yasemin%20Oner"> Yasemin Oner</a>, <a href="https://publications.waset.org/abstracts/search?q=Gokhan%20Kalkan"> Gokhan Kalkan</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In the standards of IEC 60076-2 and IEC 60076-7, three different hot-spot temperature estimation methods are suggested. In this study, the algorithms which used in hot-spot temperature calculations are analyzed by comparing the algorithms with the results of an experimental set-up made by a Transformer Monitoring System (TMS) in use. In tested system, TMS uses only top oil temperature and load ratio for hot-spot temperature calculation. And also, it uses some constants from standards which are on agreed statements tables. During the tests, it came out that hot-spot temperature calculation method is just making a simple calculation and not uses significant all other variables that could affect the hot-spot temperature. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Hot-spot%20temperature" title="Hot-spot temperature">Hot-spot temperature</a>, <a href="https://publications.waset.org/abstracts/search?q=monitoring%20system" title=" monitoring system"> monitoring system</a>, <a href="https://publications.waset.org/abstracts/search?q=power%20transformer" title=" power transformer"> power transformer</a>, <a href="https://publications.waset.org/abstracts/search?q=smart%20grid" title=" smart grid"> smart grid</a> </p> <a href="https://publications.waset.org/abstracts/33034/an-investigation-on-hot-spot-temperature-calculation-methods-of-power-transformers" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/33034.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">573</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1300</span> Numerical Calculation of Heat Transfer in Water Heater</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Michal%20Spilacek">Michal Spilacek</a>, <a href="https://publications.waset.org/abstracts/search?q=Martin%20Lisy"> Martin Lisy</a>, <a href="https://publications.waset.org/abstracts/search?q=Marek%20Balas"> Marek Balas</a>, <a href="https://publications.waset.org/abstracts/search?q=Zdenek%20Skala"> Zdenek Skala</a> </p> <p class="card-text"><strong>Abstract:</strong></p> This article is trying to determine the status of flue gas that is entering the KWH heat exchanger from combustion chamber in order to calculate the heat transfer ratio of the heat exchanger. Combination of measurement, calculation, and computer simulation was used to create a useful way to approximate the heat transfer rate. The measurements were taken by a number of sensors that are mounted on the experimental device and by a thermal imaging camera. The results of the numerical calculation are in a good correspondence with the real power output of the experimental device. Results show that the research has a good direction and can be used to propose changes in the construction of the heat exchanger, but still needs enhancements. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=heat%20exchanger" title="heat exchanger">heat exchanger</a>, <a href="https://publications.waset.org/abstracts/search?q=heat%20transfer%20rate" title=" heat transfer rate"> heat transfer rate</a>, <a href="https://publications.waset.org/abstracts/search?q=numerical%20calculation" title=" numerical calculation"> numerical calculation</a>, <a href="https://publications.waset.org/abstracts/search?q=thermal%20images" title=" thermal images"> thermal images</a> </p> <a href="https://publications.waset.org/abstracts/26000/numerical-calculation-of-heat-transfer-in-water-heater" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/26000.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">616</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1299</span> Accelerating Molecular Dynamics Simulations of Electrolytes with Neural Network: Bridging the Gap between Ab Initio Molecular Dynamics and Classical Molecular Dynamics</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Po-Ting%20Chen">Po-Ting Chen</a>, <a href="https://publications.waset.org/abstracts/search?q=Santhanamoorthi%20Nachimuthu"> Santhanamoorthi Nachimuthu</a>, <a href="https://publications.waset.org/abstracts/search?q=Jyh-Chiang%20Jiang"> Jyh-Chiang Jiang</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Classical molecular dynamics (CMD) simulations are highly efficient for material simulations but have limited accuracy. In contrast, ab initio molecular dynamics (AIMD) provides high precision by solving the Kohn–Sham equations yet requires significant computational resources, restricting the size of systems and time scales that can be simulated. To address these challenges, we employed NequIP, a machine learning model based on an E(3)-equivariant graph neural network, to accelerate molecular dynamics simulations of a 1M LiPF6 in EC/EMC (v/v 3:7) for Li battery applications. AIMD calculations were initially conducted using the Vienna Ab initio Simulation Package (VASP) to generate highly accurate atomic positions, forces, and energies. This data was then used to train the NequIP model, which efficiently learns from the provided data. NequIP achieved AIMD-level accuracy with significantly less training data. After training, NequIP was integrated into the LAMMPS software to enable molecular dynamics simulations of larger systems over longer time scales. This method overcomes the computational limitations of AIMD while improving the accuracy limitations of CMD, providing an efficient and precise computational framework. This study showcases NequIP’s applicability to electrolyte systems, particularly for simulating the dynamics of LiPF6 ionic mixtures. The results demonstrate substantial improvements in both computational efficiency and simulation accuracy, highlighting the potential of machine learning models to enhance molecular dynamics simulations. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=lithium-ion%20batteries" title="lithium-ion batteries">lithium-ion batteries</a>, <a href="https://publications.waset.org/abstracts/search?q=electrolyte%20simulation" title=" electrolyte simulation"> electrolyte simulation</a>, <a href="https://publications.waset.org/abstracts/search?q=molecular%20dynamics" title=" molecular dynamics"> molecular dynamics</a>, <a href="https://publications.waset.org/abstracts/search?q=neural%20network" title=" neural network"> neural network</a> </p> <a href="https://publications.waset.org/abstracts/192137/accelerating-molecular-dynamics-simulations-of-electrolytes-with-neural-network-bridging-the-gap-between-ab-initio-molecular-dynamics-and-classical-molecular-dynamics" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/192137.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">19</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1298</span> The Layered Transition Metal Dichalcogenides as Materials for Storage Clean Energy: Ab initio Investigations</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=S.%20Meziane">S. Meziane</a>, <a href="https://publications.waset.org/abstracts/search?q=H.%20I.%20Faraoun"> H. I. Faraoun</a>, <a href="https://publications.waset.org/abstracts/search?q=C.%20Esling"> C. Esling</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Transition metal dichalcogenides have potential applications in power generation devices that convert waste heat into electric current by the so-called Seebeck and Hall effects thus providing an alternative energy technology to reduce the dependence on traditional fossil fuels. In this study, the thermoelectric properties of 1T and 2HTaX2 (X= S or Se) dichalcogenide superconductors have been computed using the semi-classical Boltzmann theory. Technologically, the task is to fabricate suitable materials with high efficiency. It is found that 2HTaS2 possesses the largest value of figure of merit ZT= 1.27 at 175 K. From a scientific point of view, we aim to model the underlying materials properties and in particular the transport phenomena as mediated by electrons and lattice vibrations responsible for superconductivity, Charge Density Waves (CDW) and metal/insulator transitions as function of temperature. The goal of the present work is to develop an understanding of the superconductivity of these selected materials using the transport properties at the fundamental level. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ab%20initio" title="Ab initio">Ab initio</a>, <a href="https://publications.waset.org/abstracts/search?q=High%20efficiency" title=" High efficiency"> High efficiency</a>, <a href="https://publications.waset.org/abstracts/search?q=Power%20generation%20devices" title=" Power generation devices"> Power generation devices</a>, <a href="https://publications.waset.org/abstracts/search?q=Transition%20metal%20dichalcogenides" title=" Transition metal dichalcogenides"> Transition metal dichalcogenides</a> </p> <a href="https://publications.waset.org/abstracts/51876/the-layered-transition-metal-dichalcogenides-as-materials-for-storage-clean-energy-ab-initio-investigations" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/51876.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">197</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1297</span> Ab Initio Studies of Structural and Thermal Properties of Aluminum Alloys</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=M.%20Saadi">M. Saadi</a>, <a href="https://publications.waset.org/abstracts/search?q=S.%20E.%20H.%20Abaidia"> S. E. H. Abaidia</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Y.%20Mokeddem."> M. Y. Mokeddem.</a> </p> <p class="card-text"><strong>Abstract:</strong></p> We present the results of a systematic and comparative study of the bulk, the structural properties, and phonon calculations of aluminum alloys using several exchange–correlations functional theory (DFT) with different plane-wave basis pseudo potential techniques. Density functional theory implemented by the Vienna Ab Initio Simulation Package (VASP) technique is applied to calculate the bulk and the structural properties of several structures. The calculations were performed for within several exchange–correlation functional and pseudo pententials available in this code (local density approximation (LDA), generalized gradient approximation (GGA), projector augmented wave (PAW)). The lattice dynamic code “PHON” developed by Dario Alfè was used to calculate some thermodynamics properties and phonon dispersion relation frequency distribution of Aluminium alloys using the VASP LDA PAW and GGA PAW results. The bulk and structural properties of the calculated structures were compared to different experimental and calculated works. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=DFT" title="DFT">DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=exchange-correlation%20functional" title=" exchange-correlation functional"> exchange-correlation functional</a>, <a href="https://publications.waset.org/abstracts/search?q=LDA" title=" LDA"> LDA</a>, <a href="https://publications.waset.org/abstracts/search?q=GGA" title=" GGA"> GGA</a>, <a href="https://publications.waset.org/abstracts/search?q=pseudopotential" title=" pseudopotential"> pseudopotential</a>, <a href="https://publications.waset.org/abstracts/search?q=PAW" title=" PAW"> PAW</a>, <a href="https://publications.waset.org/abstracts/search?q=VASP" title=" VASP"> VASP</a>, <a href="https://publications.waset.org/abstracts/search?q=PHON" title=" PHON"> PHON</a>, <a href="https://publications.waset.org/abstracts/search?q=phonon%20dispersion" title="phonon dispersion ">phonon dispersion </a> </p> <a href="https://publications.waset.org/abstracts/21663/ab-initio-studies-of-structural-and-thermal-properties-of-aluminum-alloys" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/21663.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">486</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1296</span> Ab Initio Calculation of Fundamental Properties of CaxMg1-xA (a = Se and Te) Alloys in the Rock-Salt Structure</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=M.%20A.%20Ghebouli">M. A. Ghebouli</a>, <a href="https://publications.waset.org/abstracts/search?q=H.%20Choutri"> H. Choutri</a>, <a href="https://publications.waset.org/abstracts/search?q=B.%20Ghebouli"> B. Ghebouli </a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Fatmi"> M. Fatmi</a>, <a href="https://publications.waset.org/abstracts/search?q=L.%20Louail"> L. Louail</a> </p> <p class="card-text"><strong>Abstract:</strong></p> We employed the density-functional perturbation theory (DFPT) within the generalized gradient approximation (GGA), the local density approximation (LDA) and the virtual-crystal approximation (VCA) to study the effect of composition on the structure, stability, energy gaps, electron effective mass, the dynamic effective charge, optical and acoustical phonon frequencies and static and high dielectric constants of the rock-salt CaxMg1-xSe and CaxMg1-xTe alloys. The computed equilibrium lattice constant and bulk modulus show an important deviation from the linear concentration. From the Voigt-Reuss-Hill approximation, CaxMg1-xSe and CaxMg1-xTe present lower stiffness and lateral expansion. For Ca content ranging between 0.25-0.75, the elastic constants, energy gaps, electron effective mass and dynamic effective charge are predictions. The elastic constants and computed phonon dispersion curves indicate that these alloys are mechanically stable. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=CaxMg1-xSe" title="CaxMg1-xSe">CaxMg1-xSe</a>, <a href="https://publications.waset.org/abstracts/search?q=CaxMg1-xTe" title=" CaxMg1-xTe"> CaxMg1-xTe</a>, <a href="https://publications.waset.org/abstracts/search?q=band%20structure" title=" band structure"> band structure</a>, <a href="https://publications.waset.org/abstracts/search?q=phonon" title=" phonon"> phonon</a> </p> <a href="https://publications.waset.org/abstracts/13861/ab-initio-calculation-of-fundamental-properties-of-caxmg1-xa-a-se-and-te-alloys-in-the-rock-salt-structure" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/13861.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">540</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1295</span> Improvement of Parallel Compressor Model in Dealing Outlet Unequal Pressure Distribution</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Kewei%20Xu">Kewei Xu</a>, <a href="https://publications.waset.org/abstracts/search?q=Jens%20Friedrich"> Jens Friedrich</a>, <a href="https://publications.waset.org/abstracts/search?q=Kevin%20Dwinger"> Kevin Dwinger</a>, <a href="https://publications.waset.org/abstracts/search?q=Wei%20Fan"> Wei Fan</a>, <a href="https://publications.waset.org/abstracts/search?q=Xijin%20Zhang"> Xijin Zhang</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Parallel Compressor Model (PCM) is a simplified approach to predict compressor performance with inlet distortions. In PCM calculation, it is assumed that the sub-compressors’ outlet static pressure is uniform and therefore simplifies PCM calculation procedure. However, if the compressor’s outlet duct is not long and straight, such assumption frequently induces error ranging from 10% to 15%. This paper provides a revised calculation method of PCM that can correct the error. The revised method employs energy equation, momentum equation and continuity equation to acquire needed parameters and replace the equal static pressure assumption. Based on the revised method, PCM is applied on two compression system with different blades types. The predictions of their performance in non-uniform inlet conditions are yielded through the revised calculation method and are employed to evaluate the method’s efficiency. Validating the results by experimental data, it is found that although little deviation occurs, calculated result agrees well with experiment data whose error ranges from 0.1% to 3%. Therefore, this proves the revised calculation method of PCM possesses great advantages in predicting the performance of the distorted compressor with limited exhaust duct. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=parallel%20compressor%20model%20%28pcm%29" title="parallel compressor model (pcm)">parallel compressor model (pcm)</a>, <a href="https://publications.waset.org/abstracts/search?q=revised%20calculation%20method" title=" revised calculation method"> revised calculation method</a>, <a href="https://publications.waset.org/abstracts/search?q=inlet%20distortion" title=" inlet distortion"> inlet distortion</a>, <a href="https://publications.waset.org/abstracts/search?q=outlet%20unequal%20pressure%20distribution" title=" outlet unequal pressure distribution"> outlet unequal pressure distribution</a> </p> <a href="https://publications.waset.org/abstracts/39155/improvement-of-parallel-compressor-model-in-dealing-outlet-unequal-pressure-distribution" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/39155.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">331</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1294</span> A New Investigation Technique for Improvement of the Cullet for Pottery Glaze</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Benchalak%20Muangmeesri">Benchalak Muangmeesri</a> </p> <p class="card-text"><strong>Abstract:</strong></p> This research is experiment glaze from use cullet that is broken decayed from the used such as, glass bottle, windshield , etc. For seek raw material compensation that is raw material of the glaze in ceramic. The objective of the research for study the ratio of the glaze that is appropriate for glaze ceramic products and evaluate the experiment glaze on the vitreous china. The experiment has limits in using ceramic process such as, using calculation formula with triaxial, the empirical formula’s of Seger, and formula calculation is the percentage of the compound. for choose formula has will the possibility for glaze on vitreous china. The experiments in 108 triaxial can choose best formula and calculate is be left just 6 a formula for the calculation. The calculation is the percentage of the raw materials. Find that, three formulas in six formula there is percentage amount of the raw material that is cullet has the amount the little more 10 percentages then repeated experiment just three formulas. Overall, this research have three formulas for used its and we get all processes achieved and well done. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=cullet" title="cullet">cullet</a>, <a href="https://publications.waset.org/abstracts/search?q=glaze" title=" glaze"> glaze</a>, <a href="https://publications.waset.org/abstracts/search?q=pottery" title=" pottery"> pottery</a>, <a href="https://publications.waset.org/abstracts/search?q=ceramic" title=" ceramic"> ceramic</a> </p> <a href="https://publications.waset.org/abstracts/2268/a-new-investigation-technique-for-improvement-of-the-cullet-for-pottery-glaze" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/2268.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">271</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1293</span> Study on Accurate Calculation Method of Model Attidude on Wind Tunnel Test</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Jinjun%20Jiang">Jinjun Jiang</a>, <a href="https://publications.waset.org/abstracts/search?q=Lianzhong%20Chen"> Lianzhong Chen</a>, <a href="https://publications.waset.org/abstracts/search?q=Rui%20Xu"> Rui Xu</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The accurate of model attitude angel plays an important role on the aerodynamic test results in the wind tunnel test. The original method applies the spherical coordinate system transformation to obtain attitude angel calculation.The model attitude angel is obtained by coordinate transformation and spherical surface mapping applying the nominal attitude angel (the balance attitude angel in the wind tunnel coordinate system) indicated by the mechanism. First, the coordinate transformation of this method is not only complex but also difficult to establish the transformed relationship between the space coordinate systems especially after many steps of coordinate transformation, moreover it cannot realize the iterative calculation of the interference relationship between attitude angels; Second, during the calculate process to solve the problem the arc is approximately used to replace the straight line, the angel for the tangent value, and the inverse trigonometric function is applied. Therefore, in the calculation of attitude angel, the process is complex and inaccurate, which can be solved approximately when calculating small attack angel. However, with the advancing development of modern aerodynamic unsteady research, the aircraft tends to develop high or super large attack angel and unsteadyresearch field.According to engineering practice and vector theory, the concept of vector angel coordinate systemis proposed for the first time, and the vector angel coordinate system of attitude angel is established.With the iterative correction calculation and avoiding the problem of approximate and inverse trigonometric function solution, the model attitude calculation process is carried out in detail, which validates that the calculation accuracy and accuracy of model attitude angels are improved.Based on engineering and theoretical methods, a vector angel coordinate systemis established for the first time, which gives the transformation and angel definition relations between different flight attitude coordinate systems, that can accurately calculate the attitude angel of the corresponding coordinate systemand determine its direction, especially in the channel coupling calculation, the calculation of the attitude angel between the coordinate systems is only related to the angel, and has nothing to do with the change order s of the coordinate system, whichsimplifies the calculation process. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=attitude%20angel" title="attitude angel">attitude angel</a>, <a href="https://publications.waset.org/abstracts/search?q=angel%20vector%20coordinate%20system" title=" angel vector coordinate system"> angel vector coordinate system</a>, <a href="https://publications.waset.org/abstracts/search?q=iterative%20calculation" title=" iterative calculation"> iterative calculation</a>, <a href="https://publications.waset.org/abstracts/search?q=spherical%20coordinate%20system" title=" spherical coordinate system"> spherical coordinate system</a>, <a href="https://publications.waset.org/abstracts/search?q=wind%20tunnel%20test" title=" wind tunnel test"> wind tunnel test</a> </p> <a href="https://publications.waset.org/abstracts/159541/study-on-accurate-calculation-method-of-model-attidude-on-wind-tunnel-test" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/159541.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">146</span> </span> </div> </div> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">1292</span> An Intelligent Prediction Method for Annular Pressure Driven by Mechanism and Data</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Zhaopeng%20Zhu">Zhaopeng Zhu</a>, <a href="https://publications.waset.org/abstracts/search?q=Xianzhi%20Song"> Xianzhi Song</a>, <a href="https://publications.waset.org/abstracts/search?q=Gensheng%20Li"> Gensheng Li</a>, <a href="https://publications.waset.org/abstracts/search?q=Shuo%20Zhu"> Shuo Zhu</a>, <a href="https://publications.waset.org/abstracts/search?q=Shiming%20Duan"> Shiming Duan</a>, <a href="https://publications.waset.org/abstracts/search?q=Xuezhe%20Yao"> Xuezhe Yao</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Accurate calculation of wellbore pressure is of great significance to prevent wellbore risk during drilling. The traditional mechanism model needs a lot of iterative solving procedures in the calculation process, which reduces the calculation efficiency and is difficult to meet the demand of dynamic control of wellbore pressure. In recent years, many scholars have introduced artificial intelligence algorithms into wellbore pressure calculation, which significantly improves the calculation efficiency and accuracy of wellbore pressure. However, due to the ‘black box’ property of intelligent algorithm, the existing intelligent calculation model of wellbore pressure is difficult to play a role outside the scope of training data and overreacts to data noise, often resulting in abnormal calculation results. In this study, the multi-phase flow mechanism is embedded into the objective function of the neural network model as a constraint condition, and an intelligent prediction model of wellbore pressure under the constraint condition is established based on more than 400,000 sets of pressure measurement while drilling (MPD) data. The constraint of the multi-phase flow mechanism makes the prediction results of the neural network model more consistent with the distribution law of wellbore pressure, which overcomes the black-box attribute of the neural network model to some extent. The main performance is that the accuracy of the independent test data set is further improved, and the abnormal calculation values basically disappear. This method is a prediction method driven by MPD data and multi-phase flow mechanism, and it is the main way to predict wellbore pressure accurately and efficiently in the future. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=multiphase%20flow%20mechanism" title="multiphase flow mechanism">multiphase flow mechanism</a>, <a href="https://publications.waset.org/abstracts/search?q=pressure%20while%20drilling%20data" title=" pressure while drilling data"> pressure while drilling data</a>, <a href="https://publications.waset.org/abstracts/search?q=wellbore%20pressure" title=" wellbore pressure"> wellbore pressure</a>, <a href="https://publications.waset.org/abstracts/search?q=mechanism%20constraints" title=" mechanism constraints"> mechanism constraints</a>, <a href="https://publications.waset.org/abstracts/search?q=combined%20drive" title=" combined drive"> combined drive</a> </p> <a href="https://publications.waset.org/abstracts/141436/an-intelligent-prediction-method-for-annular-pressure-driven-by-mechanism-and-data" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/141436.pdf" target="_blank" class="btn btn-primary btn-sm">PDF</a> <span class="bg-info text-light px-1 py-1 float-right rounded"> Downloads <span class="badge badge-light">174</span> </span> </div> </div> <ul class="pagination"> <li class="page-item disabled"><span class="page-link">&lsaquo;</span></li> <li class="page-item active"><span class="page-link">1</span></li> <li class="page-item"><a class="page-link" href="https://publications.waset.org/abstracts/search?q=ab%20initio%20calculation&page=2">2</a></li> <li class="page-item"><a class="page-link" href="https://publications.waset.org/abstracts/search?q=ab%20initio%20calculation&page=3">3</a></li> <li class="page-item"><a class="page-link" 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