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orbital</title> <meta name="description" content="Search results for: natural bond orbital"> <meta name="keywords" content="natural bond orbital"> <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 d-lg-none 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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="natural bond orbital"> <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> 6429</div> </div> </div> </div> <h1 class="mt-3 mb-3 text-center" style="font-size:1.6rem;">Search results for: natural bond orbital</h1> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">6429</span> Origin of Hydrogen Bonding: Natural Bond Orbital Electron Donor-Acceptor Interactions</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Mohamed%20Ayoub">Mohamed Ayoub</a> </p> <p class="card-text"><strong>Abstract:</strong></p> We perform computational investigation using density functional theory, B3LYP with aug-cc-pVTZ basis set followed by natural bond orbital analysis (NBO), which provides best single “natural Lewis structure” (NLS) representation of chosen wavefunction (Ψ) with natural resonance theory (NRT) to provide an analysis of molecular electron density in terms of resonance structures (RS) and weights (w). We selected for the study a wide range of gas phase dimers (B…HA), with hydrogen bond dissociation energies (ΔEB…H) that span more than two orders of magnitude. We demonstrate that charge transfer from a donor Lewis-type NBO (nB:) to an acceptor non-Lewis-type NBO (σHA*) is the primary cause for H-bonding not classical electrostatic (dipole-dipole or ionic). We provide a variety of structure, and spectroscopic descriptors to support the conclusion, such as IR frequency shift (ΔνHA), H-bond penetration distance (ΔRB..H), bond order (bB..H), charge-transfer (CTB→HA) and the corresponding donor-acceptor stabilization energy (ΔE(2)). <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=natural%20bond%20orbital" title="natural bond orbital">natural bond orbital</a>, <a href="https://publications.waset.org/abstracts/search?q=hydrogen%20bonding" title=" hydrogen bonding"> hydrogen bonding</a>, <a href="https://publications.waset.org/abstracts/search?q=electron%20donor" title=" electron donor"> electron donor</a>, <a href="https://publications.waset.org/abstracts/search?q=electron%20acceptor" title=" electron acceptor"> electron acceptor</a> </p> <a href="https://publications.waset.org/abstracts/17444/origin-of-hydrogen-bonding-natural-bond-orbital-electron-donor-acceptor-interactions" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/17444.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">436</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">6428</span> Structural Properties, Natural Bond Orbital, Theory Functional Calculations (DFT), and Energies for Fluorous Compounds: C13H12F7ClN2O</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Shahriar%20Ghammamy">Shahriar Ghammamy</a>, <a href="https://publications.waset.org/abstracts/search?q=Masomeh%20Shahsavary"> Masomeh Shahsavary </a> </p> <p class="card-text"><strong>Abstract:</strong></p> In this paper, the optimized geometries and frequencies of the stationary point and the minimum energy paths of C13H12F7ClN2O are calculated by using the DFT (B3LYP) methods with LANL2DZ basis sets. B3LYP/ LANL2DZ calculation results indicated that some selected bond length and bond angles values for the C13H12F7ClN2O. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=C13H12F7ClN2O" title="C13H12F7ClN2O">C13H12F7ClN2O</a>, <a href="https://publications.waset.org/abstracts/search?q=vatural%20bond%20orbital" title=" vatural bond orbital"> vatural bond orbital</a>, <a href="https://publications.waset.org/abstracts/search?q=fluorous%20compounds" title=" fluorous compounds"> fluorous compounds</a>, <a href="https://publications.waset.org/abstracts/search?q=functional%20calculations" title=" functional calculations"> functional calculations</a> </p> <a href="https://publications.waset.org/abstracts/6062/structural-properties-natural-bond-orbital-theory-functional-calculations-dft-and-energies-for-fluorous-compounds-c13h12f7cln2o" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/6062.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">6427</span> Investigating the Difference in Stability of Various Isomeric Hydrogen Bonded Dimers</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Mohamed%20Ayoub">Mohamed Ayoub</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The structures and energetics of various isomeric hydrogen bonded dimers, such as (FH…OC, FH…CO), (FH…CNH, FH…NCH), (FH…N2O, FH…ON2), and (FH…NHCO, FH…OCNH) have been investigated using DFT B3LYP with aug-cc-pVTZ basis set and by natural bond orbital (NBO) analysis. For each isomeric pair we calculated: H-bond energy (ΔEB…H), charge-transfer (QCT), where B is atom bearing lone-pairs in CO, CNH, NCH, N2O, and NHCO, H-bond distances (RB…H), the elongation of HF bond (ΔRHF) and the red-shift of HF stretching frequency (ΔVHF). We conclude that the principle difference in the relative stability between each isomeric pair is attributed to distinctive interaction of carbon and oxygen lone pairs of CO, carbon and nitrogen lone-pairs of CNH and NCH, and nitrogen and oxygen lone pairs of N2O and NHCO into the unfilled antibond on HF (σ*HF). <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=charge%20transfer" title="charge transfer">charge transfer</a>, <a href="https://publications.waset.org/abstracts/search?q=computational%20chemistry" title=" computational chemistry"> computational chemistry</a>, <a href="https://publications.waset.org/abstracts/search?q=isomeric%20hydrogen%20bond" title=" isomeric hydrogen bond"> isomeric hydrogen bond</a>, <a href="https://publications.waset.org/abstracts/search?q=natural%20bond%20orbital" title=" natural bond orbital "> natural bond orbital </a> </p> <a href="https://publications.waset.org/abstracts/37558/investigating-the-difference-in-stability-of-various-isomeric-hydrogen-bonded-dimers" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/37558.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">246</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">6426</span> Theorical Studies on the Structural Properties of 2,3-Bis(Furan-2-Yl)Pyrazino[2,3-F][1,10]Phenanthroline Derivaties</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Zahra%20Sadeghian">Zahra Sadeghian</a> </p> <p class="card-text"><strong>Abstract:</strong></p> This paper reports on the geometrical parameters optimized of the stationary point for the 2,3-Bis(furan-2-yl)pyrazino[2,3-f][1,10]phenanthroline. The calculations are performed using density functional theory (DFT) method at the B3LYP/LanL2DZ level. We determined bond lengths and bond angles values for the compound and calculate the amount of bond hybridization according to the natural bond orbital theory (NBO) too. The energy of frontier orbital (HOMO and LUMO) are computed. In addition, calculated data are accurately compared with the experimental result. This comparison show that the our theoretical data are in reasonable agreement with the experimental values. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=2" title="2">2</a>, <a href="https://publications.waset.org/abstracts/search?q=3-Bis%28furan-2-yl%29pyrazino%5B2" title="3-Bis(furan-2-yl)pyrazino[2">3-Bis(furan-2-yl)pyrazino[2</a>, <a href="https://publications.waset.org/abstracts/search?q=3-f%5D%5B1" title="3-f][1">3-f][1</a>, <a href="https://publications.waset.org/abstracts/search?q=10%5Dphenanthroline" title="10]phenanthroline">10]phenanthroline</a>, <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=theorical%20calculations" title=" theorical calculations"> theorical calculations</a>, <a href="https://publications.waset.org/abstracts/search?q=LanL2DZ%20level" title=" LanL2DZ level"> LanL2DZ level</a>, <a href="https://publications.waset.org/abstracts/search?q=B3LYP%20level" title=" B3LYP level"> B3LYP level</a> </p> <a href="https://publications.waset.org/abstracts/12220/theorical-studies-on-the-structural-properties-of-23-bisfuran-2-ylpyrazino23-f110phenanthroline-derivaties" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/12220.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">371</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">6425</span> Normal Coordinate Analysis, Molecular Structure, Vibrational, Electronic Spectra, and NMR Investigation of 4-Amino-3-Phenyl-1H-1,2,4-Triazole-5(4H)-Thione by Ab Initio HF and DFT Method</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Khaled%20Bahgat">Khaled Bahgat</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In the present work, the characterization of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione (APTT) molecule was carried out by quantum chemical method and vibrational spectral techniques. The FT-IR (4000–400 cm_1) and FT-Raman (4000–100 cm_1) spectra of APTT were recorded in solid phase. The UV–Vis absorption spectrum of the APTT was recorded in the range of 200–400 nm. The molecular geometry, harmonic vibrational frequencies and bonding features of APTT in the ground state have been calculated by HF and DFT methods using 6-311++G(d,p) basis set. The complete vibrational frequency assignments were made by normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by time depended DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results. Finally, the calculation results were analyzed to simulate infrared, FT-Raman and UV spectra of the title compound which shows better agreement with observed spectra. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=4-amino-3-phenyl-1H-1" title="4-amino-3-phenyl-1H-1">4-amino-3-phenyl-1H-1</a>, <a href="https://publications.waset.org/abstracts/search?q=2" title="2">2</a>, <a href="https://publications.waset.org/abstracts/search?q=4-triazole-5%284H%29-thione" title="4-triazole-5(4H)-thione">4-triazole-5(4H)-thione</a>, <a href="https://publications.waset.org/abstracts/search?q=vibrational%20assignments" title=" vibrational assignments"> vibrational assignments</a>, <a href="https://publications.waset.org/abstracts/search?q=normal%20coordinate%20analysis" title=" normal coordinate analysis"> normal coordinate analysis</a>, <a href="https://publications.waset.org/abstracts/search?q=quantum%20mechanical%20calculations" title=" quantum mechanical calculations"> quantum mechanical calculations</a> </p> <a href="https://publications.waset.org/abstracts/18175/normal-coordinate-analysis-molecular-structure-vibrational-electronic-spectra-and-nmr-investigation-of-4-amino-3-phenyl-1h-124-triazole-54h-thione-by-ab-initio-hf-and-dft-method" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/18175.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">473</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">6424</span> An Ab Initio Molecular Orbital Theory and Density Functional Theory Study of Fluorous 1,3-Dion Compounds </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=S.%20Ghammamy">S. Ghammamy</a>, <a href="https://publications.waset.org/abstracts/search?q=M.%20Mirzaabdollahiha"> M. Mirzaabdollahiha</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Quantum mechanical calculations of energies, geometries, and vibrational wavenumbers of fluorous 1,3-dion compounds are carried out using density functional theory (DFT/B3LYP) method with LANL2DZ basis sets. The calculated HOMO and LUMO energies show that charge transfer occurs in the molecules. The thermodynamic functions of fluorous 1,3-dion compounds have been performed at B3LYP/LANL2DZ basis sets. The theoretical spectrograms for F NMR spectra of fluorous 1,3-dion compounds have also been constructed. The F NMR nuclear shieldings of fluoride ligands in fluorous 1,3-dion compounds have been studied quantum chemical. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=density%20function%20theory" title="density function theory">density function theory</a>, <a href="https://publications.waset.org/abstracts/search?q=natural%20bond%20orbital" title=" natural bond orbital"> natural bond orbital</a>, <a href="https://publications.waset.org/abstracts/search?q=HOMO" title=" HOMO"> HOMO</a>, <a href="https://publications.waset.org/abstracts/search?q=LOMO" title=" LOMO"> LOMO</a>, <a href="https://publications.waset.org/abstracts/search?q=fluorous" title=" fluorous"> fluorous</a> </p> <a href="https://publications.waset.org/abstracts/5829/an-ab-initio-molecular-orbital-theory-and-density-functional-theory-study-of-fluorous-13-dion-compounds" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/5829.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">389</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">6423</span> Variation in Orbital Elements of Mars and Jupiter Due to the Sun Oblateness by Using Secular Theory</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Avaneesh%20Vaishwar">Avaneesh Vaishwar</a>, <a href="https://publications.waset.org/abstracts/search?q=Badam%20Singh%20Kushvah"> Badam Singh Kushvah</a>, <a href="https://publications.waset.org/abstracts/search?q=Devi%20Prasad%20Mishra"> Devi Prasad Mishra</a> </p> <p class="card-text"><strong>Abstract:</strong></p> We studied the variation in orbital elements of Mars and Jupiter for a time span of 200 thousand years by using secular theory. Here we took Sun oblateness into account and considered the first two zonal gravity constants (J2 and J4) for showing the effect of Sun oblateness on the orbital elements of Mars and Jupiter. We found that in both cases (with and without Sun oblateness) the variation in orbital elements of Mars and Jupiter is periodic moreover in case of the Sun oblateness, the period of variation in orbital elements is decreasing for both the planets. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=lagrange%27s%20planetary%20equation" title="lagrange's planetary equation">lagrange's planetary equation</a>, <a href="https://publications.waset.org/abstracts/search?q=orbital%20elements" title=" orbital elements"> orbital elements</a>, <a href="https://publications.waset.org/abstracts/search?q=planetary%20system" title=" planetary system"> planetary system</a>, <a href="https://publications.waset.org/abstracts/search?q=secular%20theory" title=" secular theory"> secular theory</a> </p> <a href="https://publications.waset.org/abstracts/83157/variation-in-orbital-elements-of-mars-and-jupiter-due-to-the-sun-oblateness-by-using-secular-theory" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/83157.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">226</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">6422</span> Explanation of the Electron Transfer Mechanism from β-Carotene to N-Pentyl Peroxyl Radical by Density Functional Theory Method</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=E.%20Esra%20Kasapba%C5%9F%C4%B1">E. Esra Kasapbaşı</a>, <a href="https://publications.waset.org/abstracts/search?q=B%C3%BC%C5%9Fra%20Y%C4%B1ld%C4%B1r%C4%B1m"> Büşra Yıldırım</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Weak oxidizing radicals, such as alkyl peroxyl derivatives, react with carotenoids through hydrogen atom transfer to form neutral carotenoid radicals. Using the DFT method, it has been observed that s-cis-β-carotene is more stable than all-transforms. In the context of this study, an attempt is made to explain the reaction mechanism of the isomers of β-carotene, which exhibits antioxidant properties, with n-pentyl peroxide, one of the alkyl peroxyl molecules, using the Density Functional Theory (DFT) method. The cis and transforms of β-carotene are used in the study to determine which form is more reactive. For this purpose, Natural Bond Orbital (NBO) charges of all optimized structures are calculated, and electron transfer is determined by examining electron transitions between Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO). Additionally, the radical character and reaction mechanism of β-carotene in a radical environment are attempted to be explained based on the calculations. The theoretical inclination of whether β-carotene in cis or transforms is more active in reaction is also discussed. All these calculations are performed in the gas phase using the Integral Equation Formalism Polarizable Continuum Model IEFPCM method with dichloromethane as the solvent. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=%CE%B2-carotene" title="β-carotene">β-carotene</a>, <a href="https://publications.waset.org/abstracts/search?q=n-pentyl%20peroxyl%20radical" title=" n-pentyl peroxyl radical"> n-pentyl peroxyl radical</a>, <a href="https://publications.waset.org/abstracts/search?q=DFT" title=" DFT"> DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=TD-DFT" title=" TD-DFT"> TD-DFT</a> </p> <a href="https://publications.waset.org/abstracts/176701/explanation-of-the-electron-transfer-mechanism-from-v-carotene-to-n-pentyl-peroxyl-radical-by-density-functional-theory-method" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/176701.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">77</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">6421</span> A Machine Learning-based Study on the Estimation of the Threat Posed by Orbital Debris</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Suhani%20Srivastava">Suhani Srivastava</a> </p> <p class="card-text"><strong>Abstract:</strong></p> This research delves into the classification of orbital debris through machine learning (ML): it will categorize the intensity of the threat orbital debris poses through multiple ML models to gain an insight into effectively estimating the danger specific orbital debris can pose to future space missions. As the space industry expands, orbital debris becomes a growing concern in Low Earth Orbit (LEO) because it can potentially obfuscate space missions due to the increased orbital debris pollution. Moreover, detecting orbital debris and identifying its characteristics has become a major concern in Space Situational Awareness (SSA), and prior methods of solely utilizing physics can become inconvenient in the face of the growing issue. Thus, this research focuses on approaching orbital debris concerns through machine learning, an efficient and more convenient alternative, in detecting the potential threat certain orbital debris pose. Our findings found that the Logistic regression machine worked the best with a 98% accuracy and this research has provided insight into the accuracies of specific machine learning models when classifying orbital debris. Our work would help provide space shuttle manufacturers with guidelines about mitigating risks, and it would help in providing Aerospace Engineers facilities to identify the kinds of protection that should be incorporated into objects traveling in the LEO through the predictions our models provide. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=aerospace" title="aerospace">aerospace</a>, <a href="https://publications.waset.org/abstracts/search?q=orbital%20debris" title=" orbital debris"> orbital debris</a>, <a href="https://publications.waset.org/abstracts/search?q=machine%20learning" title=" machine learning"> machine learning</a>, <a href="https://publications.waset.org/abstracts/search?q=space" title=" space"> space</a>, <a href="https://publications.waset.org/abstracts/search?q=space%20situational%20awareness" title=" space situational awareness"> space situational awareness</a>, <a href="https://publications.waset.org/abstracts/search?q=nasa" title=" nasa"> nasa</a> </p> <a href="https://publications.waset.org/abstracts/192438/a-machine-learning-based-study-on-the-estimation-of-the-threat-posed-by-orbital-debris" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/192438.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">20</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">6420</span> New Teaching Tools for a Modern Representation of Chemical Bond in the Course of Food Science</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Nicola%20G.%20G.%20Cecca">Nicola G. G. Cecca</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In Italian IPSSEOAs, high schools that give a vocational education to students that will work in the field of Enogastronomy and Hotel Management, the course of Food Science allows the students to start and see food as a mixture of substances that they will transform during their profession. These substances are characterized not only by a chemical composition but also by a molecular structure that makes them nutritionally active. But the increasing number of new products proposed by Food Industry, the modern techniques of production and transformation, the innovative preparations required by customers have made many information reported in the most wide spread Food Science textbooks not up-to-date or too poor for the people who will work in catering sector. Often Authors offer information aged to Bohr’s Atomic Model and to the ‘Octet Rule’ proposed by G.N. Lewis to describe the Chemical Bond, without giving any reference to new as Orbital Atomic Model and Molecular Orbital Theory that, in the meantime, start to be old themselves. Furthermore, this antiquated information precludes an easy understanding of a wide range of properties of nutritive substances and many reactions in which the food constituents are involved. In this paper, our attention is pointed out to use GEOMAG™ to represent the dynamics with which the chemical bond is formed during the synthesis of the molecules. GEOMAG™ is a toy, produced by the Swiss Company Geomagword S.A., pointed to stimulate in children, aged between 6-10 years, their fantasy and their handling ability and constituted by metallic spheres and metallic magnetic bars coated by coloured plastic materials. The simulation carried out with GEOMAG™ is based on the similitude existing between the Coulomb’s force and the magnetic attraction’s force and in particular between the formulae with which they are calculated. The electrostatic force (F in Newton) that allows the formation of the chemical bond can be calculated by mean Fc = kc q1 q2/d2 where: q1 e q2 are the charge of particles [in Coulomb], d is the distance between the particles [in meters] and kc is the Coulomb’s constant. It is surprising to observe that the attraction’s force (Fm) acting between the magnetic extremities of GEOMAG™ used to simulate the chemical bond can be calculated in the same way by using the formula Fm = km m1 m2/d2 where: m1 e m2 represent the strength of the poles [A•m], d is the distance between the particles [m], km = μ/4π in which μ is the magnetic permeability of medium [N•A-2]. The magnetic attraction can be tested by students by trying to keep the magnetic elements of GEOMAG™ separate by hands or trying to measure by mean an appropriate dynamometric system. Furthermore, by using a dynamometric system to measure the magnetic attraction between the GEOMAG™ elements is possible draw a graphic F=f(d) to verify that the curve obtained during the simulation is very similar to that one hypnotized, around the 1920’s by Linus Pauling to describe the formation of H2+ in according with Molecular Orbital Theory. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=chemical%20bond" title="chemical bond">chemical bond</a>, <a href="https://publications.waset.org/abstracts/search?q=molecular%20orbital%20theory" title=" molecular orbital theory"> molecular orbital theory</a>, <a href="https://publications.waset.org/abstracts/search?q=magnetic%20attraction%20force" title=" magnetic attraction force"> magnetic attraction force</a>, <a href="https://publications.waset.org/abstracts/search?q=GEOMAG%E2%84%A2" title=" GEOMAG™"> GEOMAG™</a> </p> <a href="https://publications.waset.org/abstracts/42544/new-teaching-tools-for-a-modern-representation-of-chemical-bond-in-the-course-of-food-science" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/42544.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">267</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">6419</span> An Acyclic Zincgermylene: Rapid H₂ Activation</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Martin%20Juckel">Martin Juckel</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Probably no other field of inorganic chemistry has undergone such a rapid development in the past two decades than the low oxidation state chemistry of main group elements. This rapid development has only been possible by the development of new bulky ligands. In case of our research group, super-bulky monodentate amido ligands and β-diketiminate ligands have been used to a great success. We first synthesized the unprecedented magnesium(I) dimer [ᴹᵉˢNacnacMg]₂ (ᴹᵉˢNacnac = [(ᴹᵉˢNCMe)₂CH]-; Mes = mesityl, which has since been used both as reducing agent and also for the synthesis of new metal-magnesium bonds. In case of the zinc bromide precursor [L*ZnBr] (L*=(N(Ar*)(SiPri₃); (Ar* = C₆H₂{C(H)Ph₂}₂Me-2,6,4, the reduction with [ᴹᵉˢNacnacMg]₂ led to such a metal-magnesium bond. This [L*ZnMg(ᴹᵉˢNacnac)] compound can be seen as an ‘inorganic Grignard reagent’, which can be used to transfer the metal fragment onto other functional groups or other metal centers; just like the conventional Grignard reagent. By simple addition of (TBoN)GeCl (TBoN = N(SiMe₃){B(DipNCH)₂) to the aforesaid compound, we were able to transfer the amido-zinc fragment to the Ge center of the germylene starting material and to synthesize the first example of a germanium(II)-zinc bond: [:Ge(TBoN)(ZnL*)]. While these reactions typically led to complex product mixture, [:Ge(TBoN)(ZnL*)] could be isolated as dark blue crystals in a good yield. This new compound shows interesting reactivity towards small molecules, especially dihydrogen gas. This is of special interest as dihydrogen is one of the more difficult small molecules to activate, due to its strong (BDE = 108 kcal/mol) and non-polar bond. In this context, the interaction between H₂ σ-bond with the tetrelylene p-Orbital (LUMO), with concomitant donation of the tetrelylene lone pair (HOMO) into the H₂ σ* orbital are responsible for the activation of dihydrogen gas. Accordingly, the narrower the HOMO-LUMO gap of tertelylene, the more reactivity towards H₂ it typically is. The aim of a narrow HOMO-LUMO gap was reached by transferring electropositive substituents respectively metal substituents with relatively low Pauling electronegativity (zinc: 1.65) onto the Ge center (here: the zinc-amido fragment). In consideration of the unprecedented reactivity of [:Ge(TBoN)(ZnL*)], a computational examination of its frontier orbital energies was undertaken. The energy separation between the HOMO, which has significant Ge lone pair character, and the LUMO, which has predominantly Ge p-orbital character, is narrow (40.8 kcal/mol; cf.∆S-T= 24.8 kcal/mol), and comparable to the HOMO-LUMO gaps calculated for other literature known complexes). The calculated very narrow HOMO-LUMO gap for the [:Ge(TBoN)(ZnL*)] complex is consistent with its high reactivity, and is remarkable considering that it incorporates a π-basic amide ligand, which are known to raise the LUMO of germylenes considerably. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=activation%20of%20dihydrogen%20gas" title="activation of dihydrogen gas">activation of dihydrogen gas</a>, <a href="https://publications.waset.org/abstracts/search?q=narrow%20HOMO-LUMO%20gap" title=" narrow HOMO-LUMO gap"> narrow HOMO-LUMO gap</a>, <a href="https://publications.waset.org/abstracts/search?q=first%20germanium%28II%29-zinc%20bond" title=" first germanium(II)-zinc bond"> first germanium(II)-zinc bond</a>, <a href="https://publications.waset.org/abstracts/search?q=inorganic%20Grignard%20reagent" title=" inorganic Grignard reagent"> inorganic Grignard reagent</a> </p> <a href="https://publications.waset.org/abstracts/82747/an-acyclic-zincgermylene-rapid-h2-activation" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/82747.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">182</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">6418</span> Studying the Bond Strength of Geo-Polymer Concrete</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Rama%20Seshu%20Doguparti">Rama Seshu Doguparti</a> </p> <p class="card-text"><strong>Abstract:</strong></p> This paper presents the experimental investigation on the bond behavior of geo polymer concrete. The bond behavior of geo polymer concrete cubes of grade M35 reinforced with 16 mm TMT rod is analyzed. The results indicate that the bond performance of reinforced geo polymer concrete is good and thus proves its application for construction. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=geo-polymer" title="geo-polymer">geo-polymer</a>, <a href="https://publications.waset.org/abstracts/search?q=concrete" title=" concrete"> concrete</a>, <a href="https://publications.waset.org/abstracts/search?q=bond%20strength" title=" bond strength"> bond strength</a>, <a href="https://publications.waset.org/abstracts/search?q=behaviour" title=" behaviour"> behaviour</a> </p> <a href="https://publications.waset.org/abstracts/19114/studying-the-bond-strength-of-geo-polymer-concrete" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/19114.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">508</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">6417</span> Radiologic Assessment of Orbital Dimensions Among Omani Subjects: Computed Tomography Imaging-Based Study</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Marwa%20Al-Subhi">Marwa Al-Subhi</a>, <a href="https://publications.waset.org/abstracts/search?q=Eiman%20Al-Ajmi"> Eiman Al-Ajmi</a>, <a href="https://publications.waset.org/abstracts/search?q=Mallak%20Al-Maamari"> Mallak Al-Maamari</a>, <a href="https://publications.waset.org/abstracts/search?q=Humood%20Al-Dhuhli"> Humood Al-Dhuhli</a>, <a href="https://publications.waset.org/abstracts/search?q=Srinivasa%20Rao"> Srinivasa Rao</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The orbit and its contents are affected by various pathologies and craniofacial anomalies. Sound knowledge of the normal orbital dimensions is clinically essential for successful surgical outcomes and also in the field of forensic anthropology. Racial, ethnic, and regional variations in the orbital dimensions have been reported. This study sought to determine the orbital dimensions of Omani subjects who had been referred for computed tomography (CT) images at a tertiary care hospital. A total of 273 patients’ CT images were evaluated retrospectively by using an electronic medical records database. The orbital dimensions were recorded using both axial and sagittal planes of CT images. The mean orbital index (OI) was found to be 83.25±4.83 and the prevalent orbital type was categorized as mesoseme. The mean orbital index was 83.34±5.05 and 83.16±4.57 in males and females, respectively, with their difference being statistically not significant (p=0.76). A statistically significant association was observed between the right and left orbits with regard to horizontal distance (p<0.05) and vertical distance (p<0.01) of orbit and OI (p<0.05). No significant difference between the OI and age groups was observed in both males and females. The mean interorbital distance and interzygomatic distance were found to be 19.45±1.52 mm and 95.59±4.08 mm, respectively. Both of these parameters were significantly higher in males (p<0.05). Results of the present study provide reference values of orbital dimensions in Omani subjects. The prevalent orbital type of Omani subjects is mesoseme, which is a hallmark of the white race. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=orbit" title="orbit">orbit</a>, <a href="https://publications.waset.org/abstracts/search?q=orbital%20index" title=" orbital index"> orbital index</a>, <a href="https://publications.waset.org/abstracts/search?q=mesoseme" title=" mesoseme"> mesoseme</a>, <a href="https://publications.waset.org/abstracts/search?q=ethnicity" title=" ethnicity"> ethnicity</a>, <a href="https://publications.waset.org/abstracts/search?q=variation" title=" variation"> variation</a> </p> <a href="https://publications.waset.org/abstracts/144525/radiologic-assessment-of-orbital-dimensions-among-omani-subjects-computed-tomography-imaging-based-study" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/144525.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">149</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">6416</span> The Current And Prospective Legal Regime of Non-Orbital Flights</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Olga%20Koutsika">Olga Koutsika</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The paper deals primarily with the question of the legal framework of non-orbital flights. The submission is based upon two pillars, starting with the ill-defined current legal regime and proceeding to further recommendations for the prospective legal regime for non-orbital flights. For this reason, the paper focuses on certain key legal aspects of the topic, including among other things liability, responsibility, jurisdiction, registration and authorisation. Furthermore, taking into consideration the hybrid nature of both the craft conducting non-orbital flights and of the flights themselves, which exit airspace but do not enter an orbit in outer space, the paper addresses each legal question from the perspective of both air law and space law and concludes to a number of recommendations regarding the applicability of each legal regime for each legal question individually. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=current%20regime" title="current regime">current regime</a>, <a href="https://publications.waset.org/abstracts/search?q=legal%20framework" title="legal framework">legal framework</a>, <a href="https://publications.waset.org/abstracts/search?q=non-orbital%20flights" title=" non-orbital flights"> non-orbital flights</a>, <a href="https://publications.waset.org/abstracts/search?q=prospective%20regime" title="prospective regime">prospective regime</a> </p> <a href="https://publications.waset.org/abstracts/42270/the-current-and-prospective-legal-regime-of-non-orbital-flights" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/42270.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">383</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">6415</span> Topological Analysis of Hydrogen Bonds in Pyruvic Acid-Water Mixtures</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Ferid%20Hammami">Ferid Hammami</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The molecular geometries of the possible conformations of pyruvic acid-water complexes (PA-(H₂O)ₙ = 1- 4) have been fully optimized at DFT/B3LYP/6-311G ++ (d, p) levels of calculation. Among several optimized molecular clusters, the most stable molecular arrangements obtained when one, two, three, and four water molecules are hydrogen-bonded to a central pyruvic acid molecule are presented in this paper. Apposite topological and geometrical parameters are considered as primary indicators of H-bond strength. Atoms in molecules (AIM) analysis shows that pyruvic acid can form a ring structure with water, and the molecular structures are stabilized by both strong O-H...O and C-H...O hydrogen bonds. In large clusters, classical O-H...O hydrogen bonds still exist between water molecules, and a cage-like structure is built around some parts of the central molecule of pyruvic acid. The electrostatic potential energy map (MEP) and the HOMO-LUMO molecular orbital (highest occupied molecular orbital-lowest unoccupied molecular orbital) analysis has been performed for all considered complexes. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=pyruvic%20acid" title="pyruvic acid">pyruvic acid</a>, <a href="https://publications.waset.org/abstracts/search?q=PA-water%20complex" title=" PA-water complex"> PA-water complex</a>, <a href="https://publications.waset.org/abstracts/search?q=hydrogen%20bonding" title=" hydrogen bonding"> hydrogen bonding</a>, <a href="https://publications.waset.org/abstracts/search?q=DFT" title=" DFT"> DFT</a>, <a href="https://publications.waset.org/abstracts/search?q=AIM" title=" AIM"> AIM</a>, <a href="https://publications.waset.org/abstracts/search?q=MEP" title=" MEP"> MEP</a>, <a href="https://publications.waset.org/abstracts/search?q=HOMO-LUMO" title=" HOMO-LUMO"> HOMO-LUMO</a> </p> <a href="https://publications.waset.org/abstracts/139309/topological-analysis-of-hydrogen-bonds-in-pyruvic-acid-water-mixtures" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/139309.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">214</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">6414</span> Field-Free Orbital Hall Current-Induced Deterministic Switching in the MO/Co₇₁Gd₂₉/Ru Structure</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Zelalem%20Abebe%20Bekele">Zelalem Abebe Bekele</a>, <a href="https://publications.waset.org/abstracts/search?q=Kun%20Lei"> Kun Lei</a>, <a href="https://publications.waset.org/abstracts/search?q=Xiukai%20Lan"> Xiukai Lan</a>, <a href="https://publications.waset.org/abstracts/search?q=Xiangyu%20Liu"> Xiangyu Liu</a>, <a href="https://publications.waset.org/abstracts/search?q=Hui%20Wen"> Hui Wen</a>, <a href="https://publications.waset.org/abstracts/search?q=Kaiyou%20Wang"> Kaiyou Wang</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Spin-polarized currents offer an efficient means of manipulating the magnetization of a ferromagnetic layer for big data and neuromorphic computing. Research has shown that the orbital Hall effect (OHE) can produce orbital currents, potentially surpassing the counter spin currents induced by the spin Hall effect. However, it’s essential to note that orbital currents alone cannot exert torque directly on a ferromagnetic layer, necessitating a conversion process from orbital to spin currents. Here, we present an efficient method for achieving perpendicularly magnetized spin-orbit torque (SOT) switching by harnessing the localized orbital Hall current generated from a Mo layer within a Mo/CoGd device. Our investigation reveals a remarkable enhancement in the interface-induced planar Hall effect (PHE) within the Mo/CoGd bilayer, resulting in the generation of a z-polarized planar current for manipulating the magnetization of CoGd layer without the need for an in-plane magnetic field. Furthermore, the Mo layer induces out-of-plane orbital current, boosting the in-plane and out-of-plane spin polarization by converting the orbital current into spin current within the dual-property CoGd layer. At the optimal Mo layer thickness, a low critical magnetization switching current density of 2.51×10⁶ A cm⁻² is achieved. This breakthrough opens avenues for all-electrical control energy-efficient magnetization switching through orbital current, advancing the field of spin-orbitronics. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=spin-orbit%20torque" title="spin-orbit torque">spin-orbit torque</a>, <a href="https://publications.waset.org/abstracts/search?q=orbital%20hall%20effect" title=" orbital hall effect"> orbital hall effect</a>, <a href="https://publications.waset.org/abstracts/search?q=spin%20hall%20current" title=" spin hall current"> spin hall current</a>, <a href="https://publications.waset.org/abstracts/search?q=orbital%20hall%20current" title=" orbital hall current"> orbital hall current</a>, <a href="https://publications.waset.org/abstracts/search?q=interface-generated%20planar%20hall%20current" title=" interface-generated planar hall current"> interface-generated planar hall current</a>, <a href="https://publications.waset.org/abstracts/search?q=anisotropic%20magnetoresistance" title=" anisotropic magnetoresistance"> anisotropic magnetoresistance</a> </p> <a href="https://publications.waset.org/abstracts/182198/field-free-orbital-hall-current-induced-deterministic-switching-in-the-moco71gd29ru-structure" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/182198.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">55</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">6413</span> Experimental Investigation on the Effect of Bond Thickness on the Interface Behaviour of Fibre Reinforced Polymer Sheet Bonded to Timber</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Abbas%20Vahedian">Abbas Vahedian</a>, <a href="https://publications.waset.org/abstracts/search?q=Rijun%20Shrestha"> Rijun Shrestha</a>, <a href="https://publications.waset.org/abstracts/search?q=Keith%20Crews"> Keith Crews</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The bond mechanism between timber and fibre reinforced polymer (FRP) is relatively complex and is influenced by a number of variables including bond thickness, bond width, bond length, material properties, and geometries. This study investigates the influence of bond thickness on the behaviour of interface, failure mode, and bond strength of externally bonded FRP-to-timber interface. In the present study, 106 single shear joint specimens have been investigated. Experiment results showed that higher layers of FRP increase the ultimate load carrying capacity of interface; conversely, such increase led to decrease the slip of interface. Moreover, samples with more layers of FRPs may fail in a brittle manner without noticeable warning that collapse is imminent. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=fibre%20reinforced%20polymer" title="fibre reinforced polymer">fibre reinforced polymer</a>, <a href="https://publications.waset.org/abstracts/search?q=FRP" title=" FRP"> FRP</a>, <a href="https://publications.waset.org/abstracts/search?q=single%20shear%20test" title=" single shear test"> single shear test</a>, <a href="https://publications.waset.org/abstracts/search?q=bond%20thickness" title=" bond thickness"> bond thickness</a>, <a href="https://publications.waset.org/abstracts/search?q=bond%20strength" title=" bond strength"> bond strength</a> </p> <a href="https://publications.waset.org/abstracts/100515/experimental-investigation-on-the-effect-of-bond-thickness-on-the-interface-behaviour-of-fibre-reinforced-polymer-sheet-bonded-to-timber" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/100515.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">229</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">6412</span> Model-Independent Price Bounds for the Swiss Re Mortality Bond 2003</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Raj%20Kumari%20Bahl">Raj Kumari Bahl</a>, <a href="https://publications.waset.org/abstracts/search?q=Sotirios%20Sabanis"> Sotirios Sabanis</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In this paper, we are concerned with the valuation of the first Catastrophic Mortality Bond that was launched in the market namely the Swiss Re Mortality Bond 2003. This bond encapsulates the behavior of a well-defined mortality index to generate payoffs for the bondholders. Pricing this bond is a challenging task. We adapt the payoff of the terminal principal of the bond in terms of the payoff of an Asian put option and present an approach to derive model-independent bounds exploiting comonotonic theory. We invoke Jensen’s inequality for the computation of lower bounds and employ Lagrange optimization technique to achieve the upper bound. The success of these bounds is based on the availability of compatible European mortality options in the market. We carry out Monte Carlo simulations to estimate the bond price and illustrate the strength of these bounds across a variety of models. The fact that our bounds are model-independent is a crucial breakthrough in the pricing of catastrophic mortality bonds. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=mortality%20bond" title="mortality bond">mortality bond</a>, <a href="https://publications.waset.org/abstracts/search?q=Swiss%20Re%20Bond" title=" Swiss Re Bond"> Swiss Re Bond</a>, <a href="https://publications.waset.org/abstracts/search?q=mortality%20index" title=" mortality index"> mortality index</a>, <a href="https://publications.waset.org/abstracts/search?q=comonotonicity" title=" comonotonicity"> comonotonicity</a> </p> <a href="https://publications.waset.org/abstracts/54923/model-independent-price-bounds-for-the-swiss-re-mortality-bond-2003" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/54923.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">250</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">6411</span> A Density Function Theory Based Comparative Study of Trans and Cis - Resveratrol </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Subhojyoti%20Chatterjee">Subhojyoti Chatterjee</a>, <a href="https://publications.waset.org/abstracts/search?q=Peter%20J.%20Mahon"> Peter J. Mahon</a>, <a href="https://publications.waset.org/abstracts/search?q=Feng%20Wang"> Feng Wang</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Resveratrol (RvL), a phenolic compound, is a key ingredient in wine and tomatoes that has been studied over the years because of its important bioactivities such as anti-oxidant, anti-aging and antimicrobial properties. Out of the two isomeric forms of resveratrol i.e. trans and cis, the health benefit is primarily associated with the trans form. Thus, studying the structural properties of the isomers will not only provide an insight into understanding the RvL isomers, but will also help in designing parameters for differentiation in order to achieve 99.9% purity of trans-RvL. In the present study, density function theory (DFT) study is conducted, using the B3LYP/6-311++G** model to explore the through bond and through space intramolecular interactions. Properties such as vibrational spectroscopy (IR and Raman), nuclear magnetic resonance (NMR) spectra, excess orbital energy spectrum (EOES), energy based decomposition analyses (EDA) and Fukui function are calculated. It is discovered that the structure of trans-RvL, although it is C1 non-planar, the backbone non-H atoms are nearly in the same plane; whereas the cis-RvL consists of two major planes of R1 and R2 that are not in the same plane. The absence of planarity gives rise to a H-bond of 2.67Å in cis-RvL. Rotation of the C(5)-C(8) single bond in trans-RvL produces higher energy barriers since it may break the (planar) entire conjugated structure; while such rotation in cis-RvL produces multiple minima and maxima depending on the positions of the rings. The calculated FT-IR spectrum shows very different spectral features for trans and cis-RvL in the region 900 – 1500 cm-1, where the spectral peaks at 1138-1158 cm-1 are split in cis-RvL compared to a single peak at 1165 cm-1 in trans-RvL. In the Raman spectra, there is significant enhancement of cis-RvL in the region above 3000cm-1. Further, the carbon chemical environment (13C NMR) of the RvL molecule exhibit a larger chemical shift for cis-RvL compared to trans-RvL (Δδ = 8.18 ppm) for the carbon atom C(11), indicating that the chemical environment of the C group in cis-RvL is more diverse than its other isomer. The energy gap between highest occupied molecular orbital (HOMO) and the lowest occupied molecular orbital (LUMO) is 3.95 eV for trans and 4.35 eV for cis-RvL. A more detailed inspection using the recently developed EOES revealed that most of the large energy differences i.e. Δεcis-trans > ±0.30 eV, in their orbitals are contributed from the outer valence shell. They are MO60 (HOMO), MO52-55 and MO46. The active sites that has been captured by Fukui function (f + > 0.08) are associated with the stilbene C=C bond of RvL and cis-RvL is more active at these sites than in trans-RvL, as cis orientation breaks the large conjugation of trans-RvL so that the hydroxyl oxygen’s are more active in cis-RvL. Finally, EDA highlights the interaction energy (ΔEInt) of the phenolic compound, where trans is preferred over the cis-RvL (ΔΔEi = -4.35 kcal.mol-1) isomer. Thus, these quantum mechanics results could help in unwinding the diversified beneficial activities associated with resveratrol. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=resveratrol" title="resveratrol">resveratrol</a>, <a href="https://publications.waset.org/abstracts/search?q=FT-IR" title=" FT-IR"> FT-IR</a>, <a href="https://publications.waset.org/abstracts/search?q=Raman" title=" Raman"> Raman</a>, <a href="https://publications.waset.org/abstracts/search?q=NMR" title=" NMR"> NMR</a>, <a href="https://publications.waset.org/abstracts/search?q=excess%20orbital%20energy%20spectrum" title=" excess orbital energy spectrum"> excess orbital energy spectrum</a>, <a href="https://publications.waset.org/abstracts/search?q=energy%20decomposition%20analysis" title=" energy decomposition analysis"> energy decomposition analysis</a>, <a href="https://publications.waset.org/abstracts/search?q=Fukui%20function" title=" Fukui function"> Fukui function</a> </p> <a href="https://publications.waset.org/abstracts/55176/a-density-function-theory-based-comparative-study-of-trans-and-cis-resveratrol" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/55176.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">194</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">6410</span> Development of Orbital TIG Welding Robot System for the Pipe</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Dongho%20Kim">Dongho Kim</a>, <a href="https://publications.waset.org/abstracts/search?q=Sung%20Choi"> Sung Choi</a>, <a href="https://publications.waset.org/abstracts/search?q=Kyowoong%20Pee"> Kyowoong Pee</a>, <a href="https://publications.waset.org/abstracts/search?q=Youngsik%20Cho"> Youngsik Cho</a>, <a href="https://publications.waset.org/abstracts/search?q=Seungwoo%20Jeong"> Seungwoo Jeong</a>, <a href="https://publications.waset.org/abstracts/search?q=Soo-Ho%20Kim"> Soo-Ho Kim</a> </p> <p class="card-text"><strong>Abstract:</strong></p> This study is about the orbital TIG welding robot system which travels on the guide rail installed on the pipe, and welds and tracks the pipe seam using the LVS (Laser Vision Sensor) joint profile data. The orbital welding robot system consists of the robot, welder, controller, and LVS. Moreover we can define the relationship between welding travel speed and wire feed speed, and we can make the linear equation using the maximum and minimum amount of weld metal. Using the linear equation we can determine the welding travel speed and the wire feed speed accurately corresponding to the area of weld captured by LVS. We applied this orbital TIG welding robot system to the stainless steel or duplex pipe on DSME (Daewoo Shipbuilding and Marine Engineering Co. Ltd.,) shipyard and the result of radiographic test is almost perfect. (Defect rate: 0.033%). <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=adaptive%20welding" title="adaptive welding">adaptive welding</a>, <a href="https://publications.waset.org/abstracts/search?q=automatic%20welding" title=" automatic welding"> automatic welding</a>, <a href="https://publications.waset.org/abstracts/search?q=pipe%20welding" title=" pipe welding"> pipe welding</a>, <a href="https://publications.waset.org/abstracts/search?q=orbital%20welding" title=" orbital welding"> orbital welding</a>, <a href="https://publications.waset.org/abstracts/search?q=laser%20vision%20sensor" title=" laser vision sensor"> laser vision sensor</a>, <a href="https://publications.waset.org/abstracts/search?q=LVS" title=" LVS"> LVS</a>, <a href="https://publications.waset.org/abstracts/search?q=welding%20D%2FB" title=" welding D/B "> welding D/B </a> </p> <a href="https://publications.waset.org/abstracts/1631/development-of-orbital-tig-welding-robot-system-for-the-pipe" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/1631.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">688</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">6409</span> An Experimental Investigation of Bond Properties of Reinforcements Embedded in Geopolymer Concrete</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Jee-Sang%20Kim">Jee-Sang Kim</a>, <a href="https://publications.waset.org/abstracts/search?q=Jong%20Ho%20Park"> Jong Ho Park</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Geopolymer concretes are a new class of construction materials that have emerged as an alternative to Ordinary Portland cement concrete. Considerable researches have been carried out on material development of geopolymer concrete, however, a few studies have been reported on the structural use of them. This paper presents the bond behaviors of reinforcement embedded in fly ash based geopolymer concrete. The development lengths of reinforcement for various compressive strengths of concrete, 20, 30 and 40 MPa, and reinforcement diameters, 10, 16, and 25 mm are investigated. Total 27 specimens were manufactured and pull-out test according to EN 10080 was applied to measure bond strength and slips between concrete and reinforcements. The average bond strengths decreased from 23.06MPa to 17.26 MPa, as the diameters of reinforcements increased from 10mm to 25mm. The compressive strength levels of geopolymer concrete showed no significant influence on bond strengths in this study. Also, the bond-slip relations between geopolymer concrete and reinforcement are derived using non-linear regression analysis for various experimental conditions. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=bond-slip%20relation" title="bond-slip relation">bond-slip relation</a>, <a href="https://publications.waset.org/abstracts/search?q=bond%20strength" title=" bond strength"> bond strength</a>, <a href="https://publications.waset.org/abstracts/search?q=geopolymer%20concrete" title=" geopolymer concrete"> geopolymer concrete</a>, <a href="https://publications.waset.org/abstracts/search?q=pull-out%20test" title=" pull-out test"> pull-out test</a> </p> <a href="https://publications.waset.org/abstracts/14860/an-experimental-investigation-of-bond-properties-of-reinforcements-embedded-in-geopolymer-concrete" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/14860.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">349</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">6408</span> The Appearance of Identity in the Urban Landscape by Enjoying the Natural Factors</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Mehrdad%20Karimi">Mehrdad Karimi</a>, <a href="https://publications.waset.org/abstracts/search?q=Farshad%20Negintaji"> Farshad Negintaji</a> </p> <p class="card-text"><strong>Abstract:</strong></p> This study has examined the appearance of identity in the urban landscape and its effects on the natural factors. For this purpose, the components of place identity, emotional attachment, place dependence and social bond which totally constitute place attachment, measures it in three domains of cognitive (place identity), affective (emotional attachment) and behavioral (place dependence and social bond). In order to measure the natural factors, three components of the absolute elements, living entities, natural elements have been measured. The study is descriptive and the statistical population has been Yasouj, a city in Iran. To analyze the data the SPSS software has been used. The results in two level of descriptive and inferential statistics have been investigated. In the inferential statistics, Pearson correlation coefficient test has been used to evaluate the research hypotheses. In this study, the variable of identity is in high level and the natural factors are also in high level. These results indicate a positive relationship between place identity and natural factors. Development of environment and reaching the quality level of the personality or identity will develop the individual and society. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=identity" title="identity">identity</a>, <a href="https://publications.waset.org/abstracts/search?q=place%20identity" title=" place identity"> place identity</a>, <a href="https://publications.waset.org/abstracts/search?q=landscape" title=" landscape"> landscape</a>, <a href="https://publications.waset.org/abstracts/search?q=urban%20landscape" title=" urban landscape"> urban landscape</a>, <a href="https://publications.waset.org/abstracts/search?q=landscaping" title=" landscaping"> landscaping</a> </p> <a href="https://publications.waset.org/abstracts/14399/the-appearance-of-identity-in-the-urban-landscape-by-enjoying-the-natural-factors" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/14399.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">516</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">6407</span> Calculation of Orbital Elements for Sending Interplanetary Probes</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Jorge%20Lus%20Nisperuza%20Toledo">Jorge Lus Nisperuza Toledo</a>, <a href="https://publications.waset.org/abstracts/search?q=Juan%20Pablo%20Rubio%20Ospina"> Juan Pablo Rubio Ospina</a>, <a href="https://publications.waset.org/abstracts/search?q=Daniel%20Santiago%20Umana"> Daniel Santiago Umana</a>, <a href="https://publications.waset.org/abstracts/search?q=Hector%20Alejandro%20Alvarez"> Hector Alejandro Alvarez</a> </p> <p class="card-text"><strong>Abstract:</strong></p> This work develops and implements computational codes to calculate the optimal launch trajectories for sending a probe from the earth to different planets of the Solar system, making use of trajectories of the Hohmann and No-Hohmann type and gravitational assistance in intermediate steps. Specifically, the orbital elements, the graphs and the dynamic simulations of the trajectories for sending a probe from the Earth towards the planets Mercury, Venus, Mars, Jupiter, and Saturn are obtained. A detailed study was made of the state vectors of the position and orbital velocity of the considered planets in order to determine the optimal trajectories of the probe. For this purpose, computer codes were developed and implemented to obtain the orbital elements of the Mariner 10 (Mercury), Magellan (Venus), Mars Global Surveyor (Mars) and Voyager 1 (Jupiter and Saturn) missions, as an exercise in corroborating the algorithms. This exercise gives validity to computational codes, allowing to find the orbital elements and the simulations of trajectories of three future interplanetary missions with specific launch windows. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=gravitational%20assistance" title="gravitational assistance">gravitational assistance</a>, <a href="https://publications.waset.org/abstracts/search?q=Hohmann%E2%80%99s%20trajectories" title=" Hohmann’s trajectories"> Hohmann’s trajectories</a>, <a href="https://publications.waset.org/abstracts/search?q=interplanetary%20mission" title=" interplanetary mission"> interplanetary mission</a>, <a href="https://publications.waset.org/abstracts/search?q=orbital%20elements" title=" orbital elements"> orbital elements</a> </p> <a href="https://publications.waset.org/abstracts/98727/calculation-of-orbital-elements-for-sending-interplanetary-probes" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/98727.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">182</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">6406</span> Yarkovsky Effect on the Orbital Dynamics of the Asteroid (101955) Bennu</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Sanjay%20Narayan%20Deo">Sanjay Narayan Deo</a>, <a href="https://publications.waset.org/abstracts/search?q=Badam%20Singh%20Kushvah"> Badam Singh Kushvah</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Bennu(101955) is a half kilometer potentially hazardous near-Earth asteroid. We analyze the influence of Yarkovsky effect and relativistic effect of the Sun on the motion of the asteroid Bennu. The transverse model is used to compute Yarkovsky force on asteroid Bennu. Our dynamical model includes Newtonian perturbations of eight planets, the Moon, the Sun and three massive asteroid (1Ceres, 2Palas and 4Vesta). We showed the variation in orbital elements of nominal orbit of the asteroid. In the presence of Yarkovsky effect, the Semi-major axis of the orbit of the asteroid is decreases by 350 m over one period of orbital motion. The magnitude of Yarkovsky force is computed. We find that maximum magnitude of Yarkovsky force is 0.09 N at the perihelion . We also found that the magnitude of the Sun relativity effect is greater than the Yarkovsky effect on the motion the asteroid Bennu. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Bennu" title="Bennu">Bennu</a>, <a href="https://publications.waset.org/abstracts/search?q=orbital%20elements" title=" orbital elements"> orbital elements</a>, <a href="https://publications.waset.org/abstracts/search?q=relativistic%20effect" title=" relativistic effect"> relativistic effect</a>, <a href="https://publications.waset.org/abstracts/search?q=Yarkovsky%20effect" title=" Yarkovsky effect"> Yarkovsky effect</a> </p> <a href="https://publications.waset.org/abstracts/88396/yarkovsky-effect-on-the-orbital-dynamics-of-the-asteroid-101955-bennu" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/88396.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">296</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">6405</span> A Study on the Improvement of the Bond Performance of Polypropylene Macro Fiber according to Longitudinal Shape Change</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Sung-yong%20Choi">Sung-yong Choi</a>, <a href="https://publications.waset.org/abstracts/search?q=Woo-tai%20Jung"> Woo-tai Jung</a>, <a href="https://publications.waset.org/abstracts/search?q=Young-hwan%20Park"> Young-hwan Park</a> </p> <p class="card-text"><strong>Abstract:</strong></p> This study intends to improve the bond performance of the polypropylene fiber used as reinforcing fiber for concrete by changing its shape into double crimped type through the enhancement its fabrication process. The bond performance of such double crimped fiber is evaluated by applying the JCI SF-8 (dog-bone shape) testing method. The test results reveal that the double crimped fiber develops bond performance improved by more than 19% compared to the conventional crimped type fiber. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Bond" title="Bond">Bond</a>, <a href="https://publications.waset.org/abstracts/search?q=Polypropylene" title=" Polypropylene"> Polypropylene</a>, <a href="https://publications.waset.org/abstracts/search?q=fiber%20reinforcement" title=" fiber reinforcement"> fiber reinforcement</a>, <a href="https://publications.waset.org/abstracts/search?q=macro%20fiber" title=" macro fiber"> macro fiber</a>, <a href="https://publications.waset.org/abstracts/search?q=shape%20change" title=" shape change"> shape change</a> </p> <a href="https://publications.waset.org/abstracts/1536/a-study-on-the-improvement-of-the-bond-performance-of-polypropylene-macro-fiber-according-to-longitudinal-shape-change" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/1536.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">462</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">6404</span> Opto-Electronic Properties of Novel Structures: Sila-Fulleranes</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Farah%20Marsusi">Farah Marsusi</a>, <a href="https://publications.waset.org/abstracts/search?q=Mohammad%20Qasemnazhand"> Mohammad Qasemnazhand</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Density-functional theory (DFT) was applied to investigate the geometry and electronic properties H-terminated Si-fullerene (Si-fullerane). Natural bond orbital (NBO) analysis confirms sp3 hybridization nature of Si-Si bonds in Si-fulleranes. Quantum confinement effect (QCE) does not affect band gap (BG) so strongly in the size between 1 to 1.7 nm. In contrast, the geometry and symmetry of the cage have significant influence on BG. In contrast to their carbon analogues, pentagon rings increase the stability of the cages. Functionalized Si-cages are stable and can be chemically very active. The electronic properties are highly sensitive to the surface chemistry via functionalization with different chemical groups. As a result, BGs and chemical activities of these cages can be drastically tuned through the chemistry of the surface. <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=sila-fullerens" title=" sila-fullerens"> sila-fullerens</a>, <a href="https://publications.waset.org/abstracts/search?q=NBO%20analysis" title=" NBO analysis"> NBO analysis</a>, <a href="https://publications.waset.org/abstracts/search?q=opto-electronic%20properties" title=" opto-electronic properties"> opto-electronic properties</a> </p> <a href="https://publications.waset.org/abstracts/49771/opto-electronic-properties-of-novel-structures-sila-fulleranes" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/49771.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">298</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">6403</span> First-Principles Study of Inter-Cage Interactions in Inorganic Molecular Crystals</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Abdul%20Majid">Abdul Majid</a>, <a href="https://publications.waset.org/abstracts/search?q=Alia%20Jabeen"> Alia Jabeen</a>, <a href="https://publications.waset.org/abstracts/search?q=Nimra%20Zulifqar"> Nimra Zulifqar</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The inorganic molecular crystal (IMCs) due to their unusual structure has grabbed a lot of attention due to anisotropy in crystal structure. The IMCs consist of the molecular structures joined together via weak forces. Therefore, a difference between the bonding between the inter-cage and intra-cage interactions exists. To look closely at the bonding and interactions, we investigated interactions between two cages of Sb2O3 structure. The interactions were characterized via Extended Transition State-Natural Orbital for Chemical Valence-method (ETS-NOCV), Natural Bond Orbitals (NBO) and Quantum Theory of Atoms in Molecules (QTAIM). The results revealed strong intra-cage covalent bonding while weak van der Waals (vdWs) interactions along inter-cages exits. This structure cannot be termed as layered material although they have anisotropy in bonding and presence of weak vdWs interactions but its bulk is termed as inorganic layered clusters. This is due to the fact that the free standing sheet/films with these materials are not possible. This type of structures may be the most feasible to be used for the system to deal with high pressures and stress bearing materials. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=inorganic%20molecular%20crystals" title="inorganic molecular crystals">inorganic molecular crystals</a>, <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=cages" title=" cages"> cages</a>, <a href="https://publications.waset.org/abstracts/search?q=interactions" title=" interactions"> interactions</a> </p> <a href="https://publications.waset.org/abstracts/161848/first-principles-study-of-inter-cage-interactions-in-inorganic-molecular-crystals" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/161848.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">93</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">6402</span> Some Aspects on Formation Initialization and Its Maintenance of Leo Satellites </h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Y.%20Johnson">Y. Johnson </a> </p> <p class="card-text"><strong>Abstract:</strong></p> Study of multi-satellite formation flight systems has drawn wide attention recently due to so many potential advantages. The present work aims to model the relative motion dynamics in terms of change in classical orbital parameters between the two satellites-chief and deputy- under Earth’s oblateness effect. The required impulsive thrust control is calculated to minimize these orbital parameter changes. The formation configuration is initialized by selecting a set of orbital parameters for the chief and deputy satellites such that bounded motion is maintained for a long time in a J_2-invariant relative non-circular orbit between the satellites. The solution of J_2-modified Hill’s equations is also derived in this paper. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=satellite" title="satellite">satellite</a>, <a href="https://publications.waset.org/abstracts/search?q=formation%20flight" title=" formation flight"> formation flight</a>, <a href="https://publications.waset.org/abstracts/search?q=j2%20effect" title=" j2 effect"> j2 effect</a>, <a href="https://publications.waset.org/abstracts/search?q=control" title=" control"> control</a> </p> <a href="https://publications.waset.org/abstracts/78015/some-aspects-on-formation-initialization-and-its-maintenance-of-leo-satellites" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/78015.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">273</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">6401</span> Green Delivery Systems for Fruit Polyphenols</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Boris%20M.%20Popovi%C4%87">Boris M. Popović</a>, <a href="https://publications.waset.org/abstracts/search?q=Tatjana%20Juri%C4%87"> Tatjana Jurić</a>, <a href="https://publications.waset.org/abstracts/search?q=Bojana%20Blagojevi%C4%87"> Bojana Blagojević</a>, <a href="https://publications.waset.org/abstracts/search?q=Denis%20Uka"> Denis Uka</a>, <a href="https://publications.waset.org/abstracts/search?q=Ru%C5%BEica%20%C5%BDdero%20Pavlovi%C4%87"> Ružica Ždero Pavlović</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Green solvents are environmentally friendly and greatly improve the sustainability of chemical processes. There is a growing interest in the green extraction of polyphenols from fruits. In this study, we consider three Natural Deep Eutectic Solvents (NADES) systems based on choline chloride as a hydrogen bond acceptor and malic acid, urea, and fructose as hydrogen bond donors. NADES systems were prepared by heating and stirring, ultrasound, and microwave (MW) methods. Sour cherry pomace was used as a natural source of polyphenols. Polyphenol extraction from cherry pomace was performed by ultrasound-assisted extraction and microwave-assisted extraction and compared with conventional heat and stirring method extraction. It was found that MW-assisted preparation of NADES was the fastest, requiring less than 30 s. Also, MW extraction of polyphenols was the most rapid, with less than 5 min necessary for the extract preparation. All three NADES systems were highly efficient for anthocyanin extraction, but the most efficient was the system with malic acid as a hydrogen bond donor (yield of anthocyanin content was enhanced by 62.33% after MW extraction with NADES compared with the conventional solvent). <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=anthocyanins" title="anthocyanins">anthocyanins</a>, <a href="https://publications.waset.org/abstracts/search?q=green%20extraction" title=" green extraction"> green extraction</a>, <a href="https://publications.waset.org/abstracts/search?q=NADES" title=" NADES"> NADES</a>, <a href="https://publications.waset.org/abstracts/search?q=polyphenols" title=" polyphenols"> polyphenols</a> </p> <a href="https://publications.waset.org/abstracts/144151/green-delivery-systems-for-fruit-polyphenols" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/144151.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">92</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">6400</span> Hohmann Transfer and Bi-Elliptic Hohmann Transfer in TRAPPIST-1 System</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Jorge%20L.%20Nisperuza">Jorge L. Nisperuza</a>, <a href="https://publications.waset.org/abstracts/search?q=Wilson%20Sandoval"> Wilson Sandoval</a>, <a href="https://publications.waset.org/abstracts/search?q=Edward.%20A.%20Gil"> Edward. A. Gil</a>, <a href="https://publications.waset.org/abstracts/search?q=Johan%20A.%20Jimenez"> Johan A. Jimenez</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In orbital mechanics, an active research topic is the calculation of interplanetary trajectories efficient in terms of energy and time. In this sense, this work concerns the calculation of the orbital elements for sending interplanetary probes in the extrasolar system TRAPPIST-1. Specifically, using the mathematical expressions of the circular and elliptical trajectory parameters, expressions for the flight time and the orbital transfer rate increase between orbits, the orbital parameters and the graphs of the trajectories of Hohmann and Hohmann bi-elliptic for sending a probe from the innermost planet to all the other planets of the studied system, are obtained. The relationship between the orbital transfer rate increments and the relationship between the flight times for the two transfer types is found. The results show that, for all cases under consideration, the Hohmann transfer results to be the least energy and temporary cost, a result according to the theory associated with Hohmann and Hohmann bi-elliptic transfers. Saving in the increase of the speed reaches up to 87% was found, and it happens for the transference between the two innermost planets, whereas the time of flight increases by a factor of up to 6.6 if one makes use of the bi-elliptic transfer, this for the case of sending a probe from the innermost planet to the outermost. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=bi-elliptic%20Hohmann%20transfer" title="bi-elliptic Hohmann transfer">bi-elliptic Hohmann transfer</a>, <a href="https://publications.waset.org/abstracts/search?q=exoplanet" title=" exoplanet"> exoplanet</a>, <a href="https://publications.waset.org/abstracts/search?q=extrasolar%20system" title=" extrasolar system"> extrasolar system</a>, <a href="https://publications.waset.org/abstracts/search?q=Hohmann%20transfer" title=" Hohmann transfer"> Hohmann transfer</a>, <a href="https://publications.waset.org/abstracts/search?q=TRAPPIST-1" title=" TRAPPIST-1"> TRAPPIST-1</a> </p> <a href="https://publications.waset.org/abstracts/98728/hohmann-transfer-and-bi-elliptic-hohmann-transfer-in-trappist-1-system" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/98728.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">192</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=natural%20bond%20orbital&page=2">2</a></li> <li class="page-item"><a class="page-link" href="https://publications.waset.org/abstracts/search?q=natural%20bond%20orbital&page=3">3</a></li> <li class="page-item"><a class="page-link" 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