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atom</title> <meta name="description" content="Search results for: three level atom"> <meta name="keywords" content="three level atom"> <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 navbar-toggler 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style="font-size:.9rem"><span class="badge badge-info">12839</span> Electrocatalytic Enhancement Mechanism of Dual-Atom and Single-Atom MXenes-Based Catalyst in Oxygen and Hydrogen Evolution Reactions</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Xin%20Zhao.%20Xuerong%20Zheng.%20Andrey%20L.%20Rogach">Xin Zhao. Xuerong Zheng. Andrey L. Rogach</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Using single metal atoms has been considered an efficient way to develop new HER and OER catalysts. MXenes, a class of two-dimensional materials, have attracted tremendous interest as promising substrates for single-atom metal catalysts. However, there is still a lack of systematic investigations on the interaction mechanisms between various MXenes substrates and single atoms. Besides, due to the poor interaction between metal atoms and substrates resulting in low loading and stability, dual-atom MXenes-based catalysts have not been successfully synthesized. We summarized the electrocatalytic enhancement mechanism of three MXenes-based single-atom catalysts through experimental and theoretical results demonstrating the stronger hybridization between Co 3d and surface-terminated O 2p orbitals, optimizing the electronic structure of Co single atoms in the composite. This, in turn, lowers the OER and HER energy barriers and accelerates the catalytic kinetics in the case of the Co@V2CTx composite. The poor interaction between single atoms and substrates can be improved by a surface modification to synthesize dual-atom catalysts. The synergistic electronic structure enhances the stability and electrocatalytic activity of the catalyst. Our study provides guidelines for designing single-atom and dual-atom MXene-based electrocatalysts and sheds light on the origins of the catalytic activity of single-atoms on MXene substrates. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=dual-atom%20catalyst" title="dual-atom catalyst">dual-atom catalyst</a>, <a href="https://publications.waset.org/abstracts/search?q=single-atom%20catalyst" title=" single-atom catalyst"> single-atom catalyst</a>, <a href="https://publications.waset.org/abstracts/search?q=MXene%20substrates" title=" MXene substrates"> MXene substrates</a>, <a href="https://publications.waset.org/abstracts/search?q=water%20splitting" title=" water splitting"> water splitting</a> </p> <a href="https://publications.waset.org/abstracts/167235/electrocatalytic-enhancement-mechanism-of-dual-atom-and-single-atom-mxenes-based-catalyst-in-oxygen-and-hydrogen-evolution-reactions" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/167235.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">69</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">12838</span> Nonlinear Optical Properties for Three Level Atoms at Resonance and Off-Resonance with Laser Coupled Beams</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Suad%20M.%20Abuzariba">Suad M. Abuzariba</a>, <a href="https://publications.waset.org/abstracts/search?q=Eman%20O.%20Mafaa"> Eman O. Mafaa</a> </p> <p class="card-text"><strong>Abstract:</strong></p> For three level atom interacts with a laser beam, the effect of changing resonance and off-resonance frequencies has been studied. Furthermore, a clear distortion has been seen in both the real and imaginary parts of the electric susceptibility with increasing the frequency of the coupled laser beams so that reaching the off-resonance interaction. With increasing the Rabi frequency of the laser pulse that in resonance with the lower transition the distortion will produce a new peak in the electric susceptibility parts, in both the real and imaginary ones. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=electric%20susceptibility" title="electric susceptibility">electric susceptibility</a>, <a href="https://publications.waset.org/abstracts/search?q=resonance%20frequency%20off-resonance%20frequency" title=" resonance frequency off-resonance frequency"> resonance frequency off-resonance frequency</a>, <a href="https://publications.waset.org/abstracts/search?q=three%20level%20atom" title=" three level atom"> three level atom</a>, <a href="https://publications.waset.org/abstracts/search?q=laser" title=" laser"> laser</a> </p> <a href="https://publications.waset.org/abstracts/64970/nonlinear-optical-properties-for-three-level-atoms-at-resonance-and-off-resonance-with-laser-coupled-beams" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/64970.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">311</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">12837</span> Resonant Fluorescence in a Two-Level Atom and the Terahertz Gap</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Nikolai%20N.%20Bogolubov">Nikolai N. Bogolubov</a>, <a href="https://publications.waset.org/abstracts/search?q=Andrey%20V.%20Soldatov"> Andrey V. Soldatov</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Terahertz radiation occupies a range of frequencies somewhere from 100 GHz to approximately 10 THz, just between microwaves and infrared waves. This range of frequencies holds promise for many useful applications in experimental applied physics and technology. At the same time, reliable, simple techniques for generation, amplification, and modulation of electromagnetic radiation in this range are far from been developed enough to meet the requirements of its practical usage, especially in comparison to the level of technological abilities already achieved for other domains of the electromagnetic spectrum. This situation of relative underdevelopment of this potentially very important range of electromagnetic spectrum is known under the name of the 'terahertz gap.' Among other things, technological progress in the terahertz area has been impeded by the lack of compact, low energy consumption, easily controlled and continuously radiating terahertz radiation sources. Therefore, development of new techniques serving this purpose as well as various devices based on them is of obvious necessity. No doubt, it would be highly advantageous to employ the simplest of suitable physical systems as major critical components in these techniques and devices. The purpose of the present research was to show by means of conventional methods of non-equilibrium statistical mechanics and the theory of open quantum systems, that a thoroughly studied two-level quantum system, also known as an one-electron two-level 'atom', being driven by external classical monochromatic high-frequency (e.g. laser) field, can radiate continuously at much lower (e.g. terahertz) frequency in the fluorescent regime if the transition dipole moment operator of this 'atom' possesses permanent non-equal diagonal matrix elements. This assumption contradicts conventional assumption routinely made in quantum optics that only the non-diagonal matrix elements persist. The conventional assumption is pertinent to natural atoms and molecules and stems from the property of spatial inversion symmetry of their eigenstates. At the same time, such an assumption is justified no more in regard to artificially manufactured quantum systems of reduced dimensionality, such as, for example, quantum dots, which are often nicknamed 'artificial atoms' due to striking similarity of their optical properties to those ones of the real atoms. Possible ways to experimental observation and practical implementation of the predicted effect are discussed too. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=terahertz%20gap" title="terahertz gap">terahertz gap</a>, <a href="https://publications.waset.org/abstracts/search?q=two-level%20atom" title=" two-level atom"> two-level atom</a>, <a href="https://publications.waset.org/abstracts/search?q=resonant%20fluorescence" title=" resonant fluorescence"> resonant fluorescence</a>, <a href="https://publications.waset.org/abstracts/search?q=quantum%20dot" title=" quantum dot"> quantum dot</a>, <a href="https://publications.waset.org/abstracts/search?q=resonant%20fluorescence" title=" resonant fluorescence"> resonant fluorescence</a>, <a href="https://publications.waset.org/abstracts/search?q=two-level%20atom" title=" two-level atom"> two-level atom</a> </p> <a href="https://publications.waset.org/abstracts/70294/resonant-fluorescence-in-a-two-level-atom-and-the-terahertz-gap" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/70294.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">12836</span> Mirror-Like Effect Based on Correlations among Atoms</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Qurrat-ul-Ain%20Gulfam">Qurrat-ul-Ain Gulfam</a>, <a href="https://publications.waset.org/abstracts/search?q=Zbigniew%20Ficek"> Zbigniew Ficek</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The novel idea to use single atoms as highly reflecting mirrors has recently gained much attention. Usually, to observe the reflective nature of an atom, it is required to couple the atom to an external medium such that a directional spontaneous emission could be realized. We propose an alternative way to achieve the directional emission by considering a system of correlated atoms in free space. It is well known that mutually interacting atoms have a strong tendency to emit the radiation along particular discrete directions. That relieves one from the stingy condition of associating the atomic system to another media and facilitates the experimental implementation to a large degree. Moreover, realistic 3-dimensional collective emission can be taken into account in the dynamics. Two interesting spatial setups have been considered; one where a probe atom is confined in a linear cavity formed by two atomic mirrors and, the other where a probe atom faces a chain of correlated atoms. We observe an evidence of the mirror-like effect in a simple system of a chain of three atoms. The angular distribution of the radiation intensity observed in the far field is greatly affected by the atomic interactions. Hence, suitable directions for enhanced reflectivity can be determined. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=atom-mirror%20effect" title="atom-mirror effect">atom-mirror effect</a>, <a href="https://publications.waset.org/abstracts/search?q=correlated%20system" title=" correlated system"> correlated system</a>, <a href="https://publications.waset.org/abstracts/search?q=dipole-dipole%20interactions" title=" dipole-dipole interactions"> dipole-dipole interactions</a>, <a href="https://publications.waset.org/abstracts/search?q=intensity" title=" intensity"> intensity</a> </p> <a href="https://publications.waset.org/abstracts/23129/mirror-like-effect-based-on-correlations-among-atoms" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/23129.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">549</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">12835</span> Design of Reconfigurable and Non-reciprocal Metasurface with Independent Controls of Transmission Gain, Attenuation and Phase</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Shi%20Yu%20Wang">Shi Yu Wang</a>, <a href="https://publications.waset.org/abstracts/search?q=Qian%20Wei%20Zhang"> Qian Wei Zhang</a>, <a href="https://publications.waset.org/abstracts/search?q=He%20Li"> He Li</a>, <a href="https://publications.waset.org/abstracts/search?q=Hao%20Han%20He"> Hao Han He</a>, <a href="https://publications.waset.org/abstracts/search?q=Yun%20Bo%20Li"> Yun Bo Li</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The spatial controls of electromagnetic (EM) waves have always been a research hot spot in recent years. And the rapid development of metasurface-based technologies has provided more freedoms for manipulating the EM waves. Here we propose the design of reconfigurable and non-reciprocal metasurface with independent controls of transmission gain, attenuation and phase. The proposed meta-atom mainly consists of the cascaded textures including the receiving antenna, the middle layer in which the power amplifiers (PAs), programmable attenuator and phase shifter locate, and the transmitting antenna. The programmable attenuator and phase shifter can realize the dynamic controls of transmission amplitude and phase independently, and the PA devices in the meta-atom can actualize the performance of non-reciprocal transmission. The proposed meta-atom is analyzed applying field-circuit co-simulation and a sample of the meta-atom is fabricated and measured under using two standard waveguides. The measured results verify the ability of the independent manipulation for transmission amplitude and phase of the proposed the meta-atom and the design method has been verified very well correspondingly. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=active%20circuits" title="active circuits">active circuits</a>, <a href="https://publications.waset.org/abstracts/search?q=independent%20controls%20of%20multiple%20electromagnetic%20features" title=" independent controls of multiple electromagnetic features"> independent controls of multiple electromagnetic features</a>, <a href="https://publications.waset.org/abstracts/search?q=non-reciprocal%20electromagnetic%20transmission" title=" non-reciprocal electromagnetic transmission"> non-reciprocal electromagnetic transmission</a>, <a href="https://publications.waset.org/abstracts/search?q=reconfigurable%20and%20programmable" title=" reconfigurable and programmable"> reconfigurable and programmable</a> </p> <a href="https://publications.waset.org/abstracts/162275/design-of-reconfigurable-and-non-reciprocal-metasurface-with-independent-controls-of-transmission-gain-attenuation-and-phase" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/162275.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">79</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">12834</span> A Ti₃C₂O₂ Supported Single Atom, Trifunctional Catalyst for Electrochemical Reactions</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Zhanzhao%20Fu">Zhanzhao Fu</a>, <a href="https://publications.waset.org/abstracts/search?q=Chongyi%20Ling"> Chongyi Ling</a>, <a href="https://publications.waset.org/abstracts/search?q=Jinlan%20Wang"> Jinlan Wang</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Water splitting and rechargeable air-based batteries are emerging as new renewable energy storage and conversion technologies. However, the discovery of suitable catalysts with high activity and low cost remains a great challenge. In this work, we report a single-atom trifunctional catalyst, namely Ti₃C₂O₂ supported single Pd atom (Pd1@Ti₃C₂O₂), for the hydrogen evolution reaction (HER), oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). This catalyst is selected from 12 candidates and possesses low overpotentials of 0.22 V, 0.31 V and 0.34 V for the HER, OER and ORR, respectively, making it an excellent electrocatalyst for both overall water splitting and rechargeable air-based batteries. The superior OER and ORR performance originates from the optimal d band center of the supported Pd atom. Moreover, the excellent activity can be maintained even if the single Pd atoms aggregate into small clusters. This work offers new opportunities for advancing the renewable energy storage and conversion technologies and paves a new way for the development of multifunctional electrocatalysts. <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=SACs" title=" SACs"> SACs</a>, <a href="https://publications.waset.org/abstracts/search?q=OER" title=" OER"> OER</a>, <a href="https://publications.waset.org/abstracts/search?q=ORR" title=" ORR"> ORR</a>, <a href="https://publications.waset.org/abstracts/search?q=HER" title=" HER"> HER</a> </p> <a href="https://publications.waset.org/abstracts/168154/a-ti3c2o2-supported-single-atom-trifunctional-catalyst-for-electrochemical-reactions" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/168154.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">76</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">12833</span> Solution of the Nonrelativistic Radial Wave Equation of Hydrogen Atom Using the Green's Function Approach</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=F.%20U.%20Rahman">F. U. Rahman</a>, <a href="https://publications.waset.org/abstracts/search?q=R.%20Q.%20Zhang"> R. Q. Zhang</a> </p> <p class="card-text"><strong>Abstract:</strong></p> This work aims to develop a systematic numerical technique which can be easily extended to many-body problem. The Lippmann Schwinger equation (integral form of the Schrodinger wave equation) is solved for the nonrelativistic radial wave of hydrogen atom using iterative integration scheme. As the unknown wave function appears on both sides of the Lippmann Schwinger equation, therefore an approximate wave function is used in order to solve the equation. The Green’s function is obtained by the method of Laplace transform for the radial wave equation with excluded potential term. Using the Lippmann Schwinger equation, the product of approximate wave function, the Green’s function and the potential term is integrated iteratively. Finally, the wave function is normalized and plotted against the standard radial wave for comparison. The outcome wave function converges to the standard wave function with the increasing number of iteration. Results are verified for the first fifteen states of hydrogen atom. The method is efficient and consistent and can be applied to complex systems in future. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=Green%E2%80%99s%20function" title="Green’s function">Green’s function</a>, <a href="https://publications.waset.org/abstracts/search?q=hydrogen%20atom" title=" hydrogen atom"> hydrogen atom</a>, <a href="https://publications.waset.org/abstracts/search?q=Lippmann%20Schwinger%20equation" title=" Lippmann Schwinger equation"> Lippmann Schwinger equation</a>, <a href="https://publications.waset.org/abstracts/search?q=radial%20wave" title=" radial wave"> radial wave</a> </p> <a href="https://publications.waset.org/abstracts/42682/solution-of-the-nonrelativistic-radial-wave-equation-of-hydrogen-atom-using-the-greens-function-approach" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/42682.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">394</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">12832</span> Ab Initio Study of Hexahalometallate Single Crystals K₂XBr₆ (X=Se, Pt)</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=M.%20Fatmi">M. Fatmi</a>, <a href="https://publications.waset.org/abstracts/search?q=B.%20Gueridi"> B. Gueridi</a>, <a href="https://publications.waset.org/abstracts/search?q=Z.%20Zerrougui"> Z. Zerrougui</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Some physical properties of hexahalometallate K₂XBr₆(X=Se, Pt) were computed in the zinc blend structure using generalized gradient approximation. The cell constant of K₂SeBr₆ and K₂PtBr₆ is consistent with the experiment value quoted in the literature, where the error is 0.95 % and 1 %. K₂SeBr₆ and K₂PtBr₆ present covalent bonding, high anisotropy and are ductile. The elastic constants of K₂SeBr₆ and K₂PtBr₆ are significantly smaller due to their larger reticular distances and lower Colombian forces, and then they are soft and damage tolerant. The interatomic separation is greater in K₂SeBr₆ than in K₂PtBr₆; hence the Colombian interaction in K₂PtBr₆ is greater than that of K2SeBr₆. The internal coordinate of the Br atom in K₂PtBr₆ is lower than that of the same atom in K2SeBr₆, and this can be explained by the fact that it is inversely proportional to the atom radius of Se and Pt. There are two major plasmonic processes, with intensities of 3.7 and 1.35, located around 53.5 nm and 72.8 nm for K₂SeBr₆ and K₂PtBr₆. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=hexahalometallate" title="hexahalometallate">hexahalometallate</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=morphology" title=" morphology"> morphology</a>, <a href="https://publications.waset.org/abstracts/search?q=absorption" title=" absorption"> absorption</a>, <a href="https://publications.waset.org/abstracts/search?q=band%20gap" title=" band gap"> band gap</a>, <a href="https://publications.waset.org/abstracts/search?q=absorber" title=" absorber"> absorber</a> </p> <a href="https://publications.waset.org/abstracts/157899/ab-initio-study-of-hexahalometallate-single-crystals-k2xbr6-xse-pt" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/157899.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">12831</span> Thermal Transport Properties of Common Transition Single Metal Atom Catalysts</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Yuxi%20Zhu">Yuxi Zhu</a>, <a href="https://publications.waset.org/abstracts/search?q=Zhenqian%20Chen"> Zhenqian Chen</a> </p> <p class="card-text"><strong>Abstract:</strong></p> It is of great interest to investigate the thermal properties of non-precious metal catalysts for Proton exchange membrane fuel cell (PEMFC) based on the thermal management requirements. Due to the low symmetry of materials, to accurately obtain the thermal conductivity of materials, it is necessary to obtain the second and third order force constants by combining density functional theory and machine learning interatomic potential. To be specific, the interatomic force constants are obtained by moment tensor potential (MTP), which is trained by the computational trajectory of Ab initio molecular dynamics (AIMD) at 50, 300, 600, and 900 K for 1 ps each, with a time step of 1 fs in the AIMD computation. And then the thermal conductivity can be obtained by solving the Boltzmann transport equation. In this paper, the thermal transport properties of single metal atom catalysts are studied for the first time to our best knowledge by machine-learning interatomic potential (MLIP). Results show that the single metal atom catalysts exhibit anisotropic thermal conductivities and partially exhibit good thermal conductivity. The average lattice thermal conductivities of G-FeN₄, G-CoN₄ and G-NiN₄ at 300 K are 88.61 W/mK, 205.32 W/mK and 210.57 W/mK, respectively. While other single metal atom catalysts show low thermal conductivity due to their low phonon lifetime. The results also show that low-frequency phonons (0-10 THz) dominate thermal transport properties. The results provide theoretical insights into the application of single metal atom catalysts in thermal management. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=proton%20exchange%20membrane%20fuel%20cell" title="proton exchange membrane fuel cell">proton exchange membrane fuel cell</a>, <a href="https://publications.waset.org/abstracts/search?q=single%20metal%20atom%20catalysts" title=" single metal atom catalysts"> single metal atom catalysts</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=thermal%20conductivity" title=" thermal conductivity"> thermal conductivity</a>, <a href="https://publications.waset.org/abstracts/search?q=machine-learning%20interatomic%20potential" title=" machine-learning interatomic potential"> machine-learning interatomic potential</a> </p> <a href="https://publications.waset.org/abstracts/190217/thermal-transport-properties-of-common-transition-single-metal-atom-catalysts" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/190217.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">23</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">12830</span> Synthesis and Anti-Cancer Evaluation of Uranyle Complexes</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Abdol-Hassan%20Doulah">Abdol-Hassan Doulah</a> </p> <p class="card-text"><strong>Abstract:</strong></p> In this research, some of the inorganic complexes of uranyl with N- donor ligands were synthesized. Complexes were characteriezed by FT-IR and UV spectra, ¹HNMR, ¹³CNMR and some physical properties. The uranyl unit (UO2) is composed of a center of uranium atom with the charge (+6) and two oxygen atom by forming two U=O double bonds. The structure is linear (O=U=O, 180) and usually stable. So other ligands often coordinate to the U atom in the plane perpendicularly to the O=U=O axis. The antitumor activity of some of ligand and their complexes against a panel of human tumor cell lines (HT29: Haman colon adenocarcinoma cell line T47D: human breast adenocarcinoma cell line) were determined by MTT(3-[4,5-dimethylthiazol-2-yl]-2,5-diphenyl-tetrazolium bromide) assay. These data suggest that some of these compounds provide good models for the further design of potent antitumor compounds. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=inorganic" title="inorganic">inorganic</a>, <a href="https://publications.waset.org/abstracts/search?q=uranyl%20complex-donor%20ligands" title=" uranyl complex-donor ligands"> uranyl complex-donor ligands</a>, <a href="https://publications.waset.org/abstracts/search?q=Schiff%20bases" title=" Schiff bases"> Schiff bases</a>, <a href="https://publications.waset.org/abstracts/search?q=anticancer%20activity" title=" anticancer activity"> anticancer activity</a> </p> <a href="https://publications.waset.org/abstracts/23527/synthesis-and-anti-cancer-evaluation-of-uranyle-complexes" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/23527.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">454</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">12829</span> A Density Functional Theory Study of Metal-Porphyrin Graphene for CO2 Hydration</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Manju%20Verma">Manju Verma</a>, <a href="https://publications.waset.org/abstracts/search?q=Parag%20A.%20Deshpande"> Parag A. Deshpande</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Electronic structure calculations of hydrogen terminated metal-porphyrin graphene were carried out to explore the catalytic activity for CO2 hydration reaction. A ruthenium atom was substituted in place of carbon atom of graphene and ruthenium chelated carbon atoms were replaced by four nitrogen atoms in metal-porphyrin graphene system. Ruthenium atom created the active site for CO2 hydration reaction. Ruthenium-porphyrin graphene followed the mechanism of carbonic anhydrase enzyme for CO2 conversion to HCO3- ion. CO2 hydration reaction over ruthenium-porphyrin graphene proceeded via the elementary steps: OH- formation from H2O dissociation, CO2 bending in presence of nucleophilic attack of OH- ion, HCO3- ion formation from proton migration, HCO3- ion desorption by H2O addition. Proton transfer to yield HCO3- ion was observed as a rate limiting step from free energy landscape. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=ruthenium-porphyrin%20graphene" title="ruthenium-porphyrin graphene">ruthenium-porphyrin graphene</a>, <a href="https://publications.waset.org/abstracts/search?q=CO2%20hydration" title=" CO2 hydration"> CO2 hydration</a>, <a href="https://publications.waset.org/abstracts/search?q=carbonic%20anhydrase" title=" carbonic anhydrase"> carbonic anhydrase</a>, <a href="https://publications.waset.org/abstracts/search?q=heterogeneous%20catalyst" title=" heterogeneous catalyst"> heterogeneous catalyst</a>, <a href="https://publications.waset.org/abstracts/search?q=density%20functional%20theory" title=" density functional theory"> density functional theory</a> </p> <a href="https://publications.waset.org/abstracts/60222/a-density-functional-theory-study-of-metal-porphyrin-graphene-for-co2-hydration" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/60222.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">259</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">12828</span> Single Atom Manipulation with 4 Scanning Tunneling Microscope Technique</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Jianshu%20Yang">Jianshu Yang</a>, <a href="https://publications.waset.org/abstracts/search?q=Delphine%20Sordes"> Delphine Sordes</a>, <a href="https://publications.waset.org/abstracts/search?q=Marek%20Kolmer"> Marek Kolmer</a>, <a href="https://publications.waset.org/abstracts/search?q=Christian%20Joachim"> Christian Joachim</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Nanoelectronics, for example the calculating circuits integrating at molecule scale logic gates, atomic scale circuits, has been constructed and investigated recently. A major challenge is their functional properties characterization because of the connecting problem from atomic scale to micrometer scale. New experimental instruments and new processes have been proposed therefore. To satisfy a precisely measurement at atomic scale and then connecting micrometer scale electrical integration controller, the technique improvement is kept on going. Our new machine, a low temperature high vacuum four scanning tunneling microscope, as a customer required instrument constructed by Omicron GmbH, is expected to be scaling down to atomic scale characterization. Here, we will present our first testified results about the performance of this new instrument. The sample we selected is Au(111) surface. The measurements have been taken at 4.2 K. The atomic resolution surface structure was observed with each of four scanners with noise level better than 3 pm. With a tip-sample distance calibration by I-z spectra, the sample conductance has been derived from its atomic locally I-V spectra. Furthermore, the surface conductance measurement has been performed using two methods, (1) by landing two STM tips on the surface with sample floating; and (2) by sample floating and one of the landed tips turned to be grounding. In addition, single atom manipulation has been achieved with a modified tip design, which is comparable to a conventional LT-STM. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=low%20temperature%20ultra-high%20vacuum%20four%20scanning%20tunneling%20microscope" title="low temperature ultra-high vacuum four scanning tunneling microscope">low temperature ultra-high vacuum four scanning tunneling microscope</a>, <a href="https://publications.waset.org/abstracts/search?q=nanoelectronics" title=" nanoelectronics"> nanoelectronics</a>, <a href="https://publications.waset.org/abstracts/search?q=point%20contact" title=" point contact"> point contact</a>, <a href="https://publications.waset.org/abstracts/search?q=single%20atom%20manipulation" title=" single atom manipulation"> single atom manipulation</a>, <a href="https://publications.waset.org/abstracts/search?q=tunneling%20resistance" title=" tunneling resistance"> tunneling resistance</a> </p> <a href="https://publications.waset.org/abstracts/31668/single-atom-manipulation-with-4-scanning-tunneling-microscope-technique" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/31668.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">279</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">12827</span> Quantum Engine Proposal using Two-level Atom Like Manipulation and Relativistic Motoring Control</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Montree%20Bunruangses">Montree Bunruangses</a>, <a href="https://publications.waset.org/abstracts/search?q=Sonath%20Bhattacharyya"> Sonath Bhattacharyya</a>, <a href="https://publications.waset.org/abstracts/search?q=Somchat%20Sonasang"> Somchat Sonasang</a>, <a href="https://publications.waset.org/abstracts/search?q=Preecha%20Yupapin"> Preecha Yupapin</a> </p> <p class="card-text"><strong>Abstract:</strong></p> A two-level system is manipulated by a microstrip add-drop circuit configured as an atom like system for wave-particle behavior investigation when its traveling speed along the circuit perimeter is the speed of light. The entangled pair formed by the upper and lower sideband peaks is bound by the angular displacement, which is given by 0≤θ≤π/2. The control signals associated with 3-peak signal frequencies are applied by the external inputs via the microstrip add-drop multiplexer ports, where they are time functions without the space term involved. When a system satisfies the speed of light conditions, the mass term has been changed to energy based on the relativistic limit described by the Lorentz factor and Einstein equation. The different applied frequencies can be utilized to form the 3-phase torques that can be applied for quantum engines. The experiment will use the two-level system circuit and be conducted in the laboratory. The 3-phase torques will be recorded and investigated for quantum engine driving purpose. The obtained results will be compared to the simulation. The optimum amplification of torque can be obtained by the resonant successive filtering operation. Torque will be vanished when the system is balanced at the stopped position, where |Time|=0, which is required to be a system stability condition. It will be discussed for future applications. A larger device may be tested in the future for realistic use. A synchronous and asynchronous driven motor is also discussed for the warp drive use. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=quantum%20engine" title="quantum engine">quantum engine</a>, <a href="https://publications.waset.org/abstracts/search?q=relativistic%20motor" title=" relativistic motor"> relativistic motor</a>, <a href="https://publications.waset.org/abstracts/search?q=3-phase%20torque" title=" 3-phase torque"> 3-phase torque</a>, <a href="https://publications.waset.org/abstracts/search?q=atomic%20engine" title=" atomic engine"> atomic engine</a> </p> <a href="https://publications.waset.org/abstracts/176101/quantum-engine-proposal-using-two-level-atom-like-manipulation-and-relativistic-motoring-control" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/176101.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">62</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">12826</span> Computational Modelling of pH-Responsive Nanovalves in Controlled-Release System</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Tomilola%20J.%20Ajayi">Tomilola J. Ajayi</a> </p> <p class="card-text"><strong>Abstract:</strong></p> A category of nanovalves system containing the α-cyclodextrin (α-CD) ring on a stalk tethered to the pores of mesoporous silica nanoparticles (MSN) is theoretically and computationally modelled. This functions to control opening and blocking of the MSN pores for efficient targeted drug release system. Modeling of the nanovalves is based on the interaction between α-CD and the stalk (p-anisidine) in relation to pH variation. Conformational analysis was carried out prior to the formation of the inclusion complex, to find the global minimum of both neutral and protonated stalk. B3LYP/6-311G**(d, p) basis set was employed to attain all theoretically possible conformers of the stalk. Six conformers were taken into considerations, and the dihedral angle (θ) around the reference atom (N17) of the p-anisidine stalk was scanned from 0° to 360° at 5° intervals. The most stable conformer was obtained at a dihedral angle of 85.3° and was fully optimized at B3LYP/6-311G**(d, p) level of theory. The most stable conformer obtained from conformational analysis was used as the starting structure to create the inclusion complexes. 9 complexes were formed by moving the neutral guest into the α-CD cavity along the Z-axis in 1 Å stepwise while keeping the distance between dummy atom and OMe oxygen atom on the stalk restricted. The dummy atom and the carbon atoms on α-CD structure were equally restricted for orientation A (see Scheme 1). The generated structures at each step were optimized with B3LYP/6-311G**(d, p) methods to determine their energy minima. Protonation of the nitrogen atom on the stalk occurs at acidic pH, leading to unsatisfactory host-guest interaction in the nanogate; hence there is dethreading. High required interaction energy and conformational change are theoretically established to drive the release of α-CD at a certain pH. The release was found to occur between pH 5-7 which agreed with reported experimental results. In this study, we applied the theoretical model for the prediction of the experimentally observed pH-responsive nanovalves which enables blocking, and opening of mesoporous silica nanoparticles pores for targeted drug release system. Our results show that two major factors are responsible for the cargo release at acidic pH. The higher interaction energy needed for the complex/nanovalve formation to exist after protonation as well as conformational change upon protonation are driving the release due to slight pH change from 5 to 7. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=nanovalves" title="nanovalves">nanovalves</a>, <a href="https://publications.waset.org/abstracts/search?q=nanogate" title=" nanogate"> nanogate</a>, <a href="https://publications.waset.org/abstracts/search?q=mesoporous%20silica%20nanoparticles" title=" mesoporous silica nanoparticles"> mesoporous silica nanoparticles</a>, <a href="https://publications.waset.org/abstracts/search?q=cargo" title=" cargo"> cargo</a> </p> <a href="https://publications.waset.org/abstracts/99386/computational-modelling-of-ph-responsive-nanovalves-in-controlled-release-system" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/99386.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">123</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">12825</span> Integrating Inference, Simulation and Deduction in Molecular Domain Analysis and Synthesis with Peculiar Attention to Drug Discovery</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Diego%20Liberati">Diego Liberati</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Standard molecular modeling is traditionally done through Schroedinger equations via the help of powerful tools helping to manage them atom by atom, often needing High Performance Computing. Here, a full portfolio of new tools, conjugating statistical inference in the so called eXplainable Artificial Intelligence framework (in the form of Machine Learning of understandable rules) to the more traditional modeling and simulation control theory of mixed dynamic logic hybrid processes, is offered as quite a general purpose even if making an example to a popular chemical physics set of problems. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=understandable%20rules%20ML" title="understandable rules ML">understandable rules ML</a>, <a href="https://publications.waset.org/abstracts/search?q=k-means" title=" k-means"> k-means</a>, <a href="https://publications.waset.org/abstracts/search?q=PCA" title=" PCA"> PCA</a>, <a href="https://publications.waset.org/abstracts/search?q=PieceWise%20Affine%20Auto%20Regression%20with%20eXogenous%20input" title=" PieceWise Affine Auto Regression with eXogenous input"> PieceWise Affine Auto Regression with eXogenous input</a> </p> <a href="https://publications.waset.org/abstracts/188993/integrating-inference-simulation-and-deduction-in-molecular-domain-analysis-and-synthesis-with-peculiar-attention-to-drug-discovery" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/188993.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">29</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">12824</span> Enhancement of Critical Temperature and Improvement of Mechanical Properties of Yttrium Barium Copper Oxide Superconductor</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Hamed%20Rahmati">Hamed Rahmati</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Nowadays, increasing demand for electric energy makes applying high-temperature superconductors inevitable. However, the most important problem of the superconductors is their critical temperature, which necessitates using a cryogenic system for keeping these substances’ temperatures lower than the critical level. Cryogenic systems used for this reason are not efficient enough, and keeping these large systems maintained is costly. Moreover, the low critical temperature of superconductors has delayed using them in electrical equipment. In this article, at first, characteristics of three superconductors, magnesium diboride (MgB2), yttrium barium copper oxide (YBCO), and iron-based superconductors (FeSC), have been analyzed and a new structure of YBCO superconductors is presented. Generally, YBCO (YBa2Cu7O2) has a weak mechanical structure. By introducing some changes in its configuration and adding one silver atom (Ag) to it, its mechanical characteristics improved significantly. Moreover, for each added atom, a star-form structure was introduced in which changing the location of Ag atom led to considerable changes in temperature. In this study, Ag has been added by applying two accurate methods named random and substitute ones. The results of both methods have been examined. It has been shown that adding Ag by applying the substitute method can improve the mechanical properties of the superconductor in addition to increasing its critical temperature. In the mentioned strategy (using the substitute method), the critical temperature of the superconductor was measured up to 99 Kelvin. This new structure is usable in designing superconductors’ rings to be applied in superconducting magnetic energy storage (SMES). It can also lead to a reduction in the cryogenic system size, a decline in conductor wastes, and a decrease in costs of the whole system. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=critical%20temperature" title="critical temperature">critical temperature</a>, <a href="https://publications.waset.org/abstracts/search?q=cryogenic%20system" title=" cryogenic system"> cryogenic system</a>, <a href="https://publications.waset.org/abstracts/search?q=high-temperature%20superconductors" title=" high-temperature superconductors"> high-temperature superconductors</a>, <a href="https://publications.waset.org/abstracts/search?q=YBCO" title=" YBCO"> YBCO</a> </p> <a href="https://publications.waset.org/abstracts/110182/enhancement-of-critical-temperature-and-improvement-of-mechanical-properties-of-yttrium-barium-copper-oxide-superconductor" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/110182.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">150</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">12823</span> Prediction of the Regioselectivity of 1,3-Dipolar Cycloaddition Reactions of Nitrile Oxides with 2(5H)-Furanones Using Recent Theoretical Reactivity Indices</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Imad%20Eddine%20Charif">Imad Eddine Charif</a>, <a href="https://publications.waset.org/abstracts/search?q=Wafaa%20Benchouk"> Wafaa Benchouk</a>, <a href="https://publications.waset.org/abstracts/search?q=Sidi%20Mohamed%20Mekelleche"> Sidi Mohamed Mekelleche</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The regioselectivity of a series of 16 1,3-dipolar cycloaddition reactions of nitrile oxides with 2(5H)-furanones has been analysed by means of global and local electrophilic and nucleophilic reactivity indices using density functional theory at the B3LYP level together with the 6-31G(d) basis set. The local electrophilicity and nucleophilicity indices, based on Fukui and Parr functions, have been calculated for the terminal sites, namely the C1 and O3 atoms of the 1,3-dipole and the C4 and C5 atoms of the dipolarophile. These local indices were calculated using both Mulliken and natural charges and spin densities. The results obtained show that the C5 atom of the 2(5H)-furanones is the most electrophilic site whereas the O3 atom of the nitrile oxides is the most nucleophilic centre. It turns out that the experimental regioselectivity is correctly reproduced, indicating that both Fukui- and Parr-based indices are efficient tools for the prediction of the regiochemistry of the studied reactions and could be used for the prediction of newly designed reactions of the same kind. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=1" title="1">1</a>, <a href="https://publications.waset.org/abstracts/search?q=3-dipolar%20cycloaddition" title="3-dipolar cycloaddition">3-dipolar cycloaddition</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=nitrile%20oxides" title=" nitrile oxides"> nitrile oxides</a>, <a href="https://publications.waset.org/abstracts/search?q=regioselectivity" title=" regioselectivity"> regioselectivity</a>, <a href="https://publications.waset.org/abstracts/search?q=reactivity%20indices" title=" reactivity indices"> reactivity indices</a> </p> <a href="https://publications.waset.org/abstracts/92661/prediction-of-the-regioselectivity-of-13-dipolar-cycloaddition-reactions-of-nitrile-oxides-with-25h-furanones-using-recent-theoretical-reactivity-indices" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/92661.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">166</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">12822</span> Modeling of Anode Catalyst against CO in Fuel Cell Using Material Informatics</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=M.%20Khorshed%20Alam">M. Khorshed Alam</a>, <a href="https://publications.waset.org/abstracts/search?q=H.%20Takaba"> H. Takaba</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The catalytic properties of metal usually change by intermixturing with another metal in polymer electrolyte fuel cells. Pt-Ru alloy is one of the much-talked used alloy to enhance the CO oxidation. In this work, we have investigated the CO coverage on the Pt2Ru3 nanoparticle with different atomic conformation of Pt and Ru using a combination of material informatics with computational chemistry. Density functional theory (DFT) calculations used to describe the adsorption strength of CO and H with different conformation of Pt Ru ratio in the Pt2Ru3 slab surface. Then through the Monte Carlo (MC) simulations we examined the segregation behaviour of Pt as a function of surface atom ratio, subsurface atom ratio, particle size of the Pt2Ru3 nanoparticle. We have constructed a regression equation so as to reproduce the results of DFT only from the structural descriptors. Descriptors were selected for the regression equation; xa-b indicates the number of bonds between targeted atom a and neighboring atom b in the same layer (a,b = Pt or Ru). Terms of xa-H2 and xa-CO represent the number of atoms a binding H2 and CO molecules, respectively. xa-S is the number of atom a on the surface. xa-b- is the number of bonds between atom a and neighboring atom b located outside the layer. The surface segregation in the alloying nanoparticles is influenced by their component elements, composition, crystal lattice, shape, size, nature of the adsorbents and its pressure, temperature etc. Simulations were performed on different size (2.0 nm, 3.0 nm) of nanoparticle that were mixing of Pt and Ru atoms in different conformation considering of temperature range 333K. In addition to the Pt2Ru3 alloy we also considered pure Pt and Ru nanoparticle to make comparison of surface coverage by adsorbates (H2, CO). Hence, we assumed the pure and Pt-Ru alloy nanoparticles have an fcc crystal structures as well as a cubo-octahedron shape, which is bounded by (111) and (100) facets. Simulations were performed up to 50 million MC steps. From the results of MC, in the presence of gases (H2, CO), the surfaces are occupied by the gas molecules. In the equilibrium structure the coverage of H and CO as a function of the nature of surface atoms. In the initial structure, the Pt/Ru ratios on the surfaces for different cluster sizes were in range of 0.50 - 0.95. MC simulation was employed when the partial pressure of H2 (PH2) and CO (PCO) were 70 kPa and 100-500 ppm, respectively. The Pt/Ru ratios decrease as the increase in the CO concentration, without little exception only for small nanoparticle. The adsorption strength of CO on the Ru site is higher than the Pt site that would be one of the reason for decreasing the Pt/Ru ratio on the surface. Therefore, our study identifies that controlling the nanoparticle size, composition, conformation of alloying atoms, concentration and chemical potential of adsorbates have impact on the steadiness of nanoparticle alloys which ultimately and also overall catalytic performance during the operations. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=anode%20catalysts" title="anode catalysts">anode catalysts</a>, <a href="https://publications.waset.org/abstracts/search?q=fuel%20cells" title=" fuel cells"> fuel cells</a>, <a href="https://publications.waset.org/abstracts/search?q=material%20informatics" title=" material informatics"> material informatics</a>, <a href="https://publications.waset.org/abstracts/search?q=Monte%20Carlo" title=" Monte Carlo"> Monte Carlo</a> </p> <a href="https://publications.waset.org/abstracts/80312/modeling-of-anode-catalyst-against-co-in-fuel-cell-using-material-informatics" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/80312.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> <div class="card paper-listing mb-3 mt-3"> <h5 class="card-header" style="font-size:.9rem"><span class="badge badge-info">12821</span> A Crystal Plasticity Approach to Model Dynamic Strain Aging</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Burak%20Bal">Burak Bal</a>, <a href="https://publications.waset.org/abstracts/search?q=Demircan%20Canadinc"> Demircan Canadinc</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Dynamic strain aging (DSA), resulting from the reorientation of C-Mn clusters in the core of dislocations, can provide a strain hardening mechanism. In addition, in Hadfield steel, negative strain rate sensitivity is observed due to the DSA. In our study, we incorporated dynamic strain aging onto crystal plasticity computations to predict the local instabilities and corresponding negative strain rate sensitivity. Specifically, the material response of Hadfield steel was obtained from monotonic and strain-rate jump experiments under tensile loading. The strain rate range was adjusted from 10⁻⁴ to 10⁻¹s ⁻¹. The crystal plasticity modeling of the material response was carried out based on Voce-type hardening law and corresponding Voce hardening parameters were determined. The solute pinning effect of carbon atom was incorporated to crystal plasticity simulations at microscale level by computing the shear stress contribution imposed on an arrested dislocation by carbon atom. After crystal plasticity simulations with modifying hardening rule, which takes into account the contribution of DSA, it was seen that the model successfully predicts both the role of DSA and corresponding strain rate sensitivity. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=crystal%20plasticity" title="crystal plasticity">crystal plasticity</a>, <a href="https://publications.waset.org/abstracts/search?q=dynamic%20strain%20aging" title=" dynamic strain aging"> dynamic strain aging</a>, <a href="https://publications.waset.org/abstracts/search?q=Hadfield%20steel" title=" Hadfield steel"> Hadfield steel</a>, <a href="https://publications.waset.org/abstracts/search?q=negative%20strain%20rate%20sensitivity" title=" negative strain rate sensitivity"> negative strain rate sensitivity</a> </p> <a href="https://publications.waset.org/abstracts/76918/a-crystal-plasticity-approach-to-model-dynamic-strain-aging" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/76918.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">260</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">12820</span> Adsorption of Atmospheric Gases Using Atomic Clusters</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Vidula%20Shevade">Vidula Shevade</a>, <a href="https://publications.waset.org/abstracts/search?q=B.%20J.%20Nagare"> B. J. Nagare</a>, <a href="https://publications.waset.org/abstracts/search?q=Sajeev%20Chacko"> Sajeev Chacko</a> </p> <p class="card-text"><strong>Abstract:</strong></p> First principles simulation, meaning density functional theory (DFT) calculations with plane waves and pseudopotential, has become a prized technique in condensed matter theory. Nanoparticles (NP) have been known to possess good catalytic activities, especially for molecules such as CO, O₂, etc. Among the metal NPs, Aluminium based NPs are also widely known for their catalytic properties. Aluminium metal is a lightweight, excellent electrical, and thermal abundant chemical element in the earth’s crust. Aluminium NPs, when added to solid rocket fuel, help improve the combustion speed and considerably increase combustion heat and combustion stability. Adding aluminium NPs into normal Al/Al₂O₃ powder improves the sintering processes of the ceramics, with high heat transfer performance, increased density, and enhanced thermal conductivity of the sinter. We used VASP and Gaussian 0₃ package to compute the geometries, electronic structure, and bonding properties of Al₁₂Ni as well as its interaction with O₂ and CO molecules. Several MD simulations were carried out using VASP at various temperatures from which hundreds of structures were optimized, leading to 24 unique structures. These structures were then further optimized through a Gaussian package. The lowest energy structure of Al₁₂Ni has been reported to be a singlet. However, through our extensive search, we found a triplet state to be lower in energy. In our structure, the Ni atom is found to be on the surface, which gives the non-zero magnetic moment. Incidentally, O2 and CO molecules are also triplet in nature, due to which the Al₁₂-Ni cluster is likely to facilitate the oxidation process of the CO molecule. Our results show that the most favourable site for the CO molecule is the Ni atom and that for the O₂ molecule is the Al atom that is nearest to the Ni atom. Al₁₂Ni-O₂ and Al₁₂-Ni-CO structures we extracted using VMD. Al₁₂Ni nanocluster, due to in triplet electronic structure configuration, indicates it to be a potential candidate as a catalyst for oxidation of CO molecules. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=catalyst" title="catalyst">catalyst</a>, <a href="https://publications.waset.org/abstracts/search?q=gaussian" title=" gaussian"> gaussian</a>, <a href="https://publications.waset.org/abstracts/search?q=nanoparticles" title=" nanoparticles"> nanoparticles</a>, <a href="https://publications.waset.org/abstracts/search?q=oxidation" title=" oxidation"> oxidation</a> </p> <a href="https://publications.waset.org/abstracts/154129/adsorption-of-atmospheric-gases-using-atomic-clusters" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/154129.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">95</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">12819</span> An Approach Based on Statistics and Multi-Resolution Representation to Classify Mammograms</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Nebi%20Gedik">Nebi Gedik</a> </p> <p class="card-text"><strong>Abstract:</strong></p> One of the significant and continual public health problems in the world is breast cancer. Early detection is very important to fight the disease, and mammography has been one of the most common and reliable methods to detect the disease in the early stages. However, it is a difficult task, and computer-aided diagnosis (CAD) systems are needed to assist radiologists in providing both accurate and uniform evaluation for mass in mammograms. In this study, a multiresolution statistical method to classify mammograms as normal and abnormal in digitized mammograms is used to construct a CAD system. The mammogram images are represented by wave atom transform, and this representation is made by certain groups of coefficients, independently. The CAD system is designed by calculating some statistical features using each group of coefficients. The classification is performed by using support vector machine (SVM). <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=wave%20atom%20transform" title="wave atom transform">wave atom transform</a>, <a href="https://publications.waset.org/abstracts/search?q=statistical%20features" title=" statistical features"> statistical features</a>, <a href="https://publications.waset.org/abstracts/search?q=multi-resolution%20representation" title=" multi-resolution representation"> multi-resolution representation</a>, <a href="https://publications.waset.org/abstracts/search?q=mammogram" title=" mammogram"> mammogram</a> </p> <a href="https://publications.waset.org/abstracts/62356/an-approach-based-on-statistics-and-multi-resolution-representation-to-classify-mammograms" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/62356.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">222</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">12818</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">12817</span> Atom Probe Study of Early Stage of Precipitation on Binary Al-Li, Al-Cu Alloys and Ternary Al-Li-Cu Alloys</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Muna%20Khushaim">Muna Khushaim</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Aluminum-based alloys play a key role in modern engineering, especially in the aerospace industry. Introduction of solute atoms such as Li and Cu is the main approach to improve the strength in age-hardenable Al alloys via the precipitation hardening phenomenon. Knowledge of the decomposition process of the microstructure during the precipitation reaction is particularly important for future technical developments. The objective of this study is to investigate the nano-scale chemical composition in the Al-Cu, Al-Li and Al-Li-Cu during the early stage of the precipitation sequence and to describe whether this compositional difference correlates with variations in the observed precipitation kinetics. Comparing the random binomial frequency distribution and the experimental frequency distribution of concentrations in atom probe tomography data was used to investigate the early stage of decomposition in the different binary and ternary alloys which were experienced different heat treatments. The results show that an Al-1.7 at.% Cu alloy requires a long ageing time of approximately 8 h at 160 °C to allow the diffusion of Cu atoms into Al matrix. For the Al-8.2 at.% Li alloy, a combination of both the natural ageing condition (48 h at room temperature) and a short artificial ageing condition (5 min at 160 °C) induces increasing on the number density of the Li clusters and hence increase number of precipitated δ' particles. Applying this combination of natural ageing and short artificial ageing conditions onto the ternary Al-4 at.% Li-1.7 at.% Cu alloy induces the formation of a Cu-rich phase. Increasing the Li content in the ternary alloy up to 8 at.% and increasing the ageing time to 30 min resulted in the precipitation processes ending with δ' particles. Thus, the results contribute to the understanding of Al-alloy design. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=aluminum%20alloy" title="aluminum alloy">aluminum alloy</a>, <a href="https://publications.waset.org/abstracts/search?q=atom%20probe%20tomography" title=" atom probe tomography"> atom probe tomography</a>, <a href="https://publications.waset.org/abstracts/search?q=early%20stage" title=" early stage"> early stage</a>, <a href="https://publications.waset.org/abstracts/search?q=decomposition" title=" decomposition"> decomposition</a> </p> <a href="https://publications.waset.org/abstracts/43640/atom-probe-study-of-early-stage-of-precipitation-on-binary-al-li-al-cu-alloys-and-ternary-al-li-cu-alloys" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/43640.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">343</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">12816</span> First Principle-Based Dft and Microkinetic Simulation of Co-Conversion of Carbon Dioxide and Methane on Single Iridium Atom Doped Hematite with Surface Oxygen Defect</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Kefale%20W.%20Yizengaw">Kefale W. Yizengaw</a>, <a href="https://publications.waset.org/abstracts/search?q=Delele%20Worku%20Ayele"> Delele Worku Ayele</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> The catalytic co-conversion of CO₂ and CH₄ to value-added compounds has become one of the promising approaches to addressing global climate change by having valuable fossil fuels. Thedirect co-conversion of CO₂ and CH₄ to value-added compounds is attractive but tremendously challenging because of both molecules' thermodynamic stability and kinetic inertness. In the present study, a single iridium atom doped and a single oxygen atom defect hematite (110)surface model catalyst, which can comprehend direct C–O coupling based on simultaneous activation of CO2 and CH4 was studied using density functional theory plus U (DFT + U)calculations. The presence of dual active sites on the Ir/Fe₂O₃(110)-OV surface catalyst enablesCO₂ activation on the Ir site and CH₄ activation at the defect site. The electron analysis for the theco-adsorption of CO₂ and CH₄ deals with the electron redistribution on the surface and clearly shows the synergistic effect for simultaneous CO₂ and CH₄ activation on Ir/α- Fe₂O₃(110)-OVsurface. The microkinetic analysis shows that the dissociation of CH4 to CH3 * and H* plays an excellent role in the C–O coupling. The coverage analysis for the intermediate products of the microkinetic simulation results indicates that C–O coupling is the reaction limiting step. Finally, after the CH₃O* intermediate product species is produced, the radical hydrogen species spontaneously diffuse to the CH3O* intermediate product to form methanol at around 490 [K]. The present work provides mechanistic and kinetic insights into the direct C–O coupling of CO₂and CH₄, which could help design more-efficient catalysts. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=co-conversion" title="co-conversion">co-conversion</a>, <a href="https://publications.waset.org/abstracts/search?q=C%E2%80%93O%20coupling" title=" C–O coupling"> C–O coupling</a>, <a href="https://publications.waset.org/abstracts/search?q=doping" title=" doping"> doping</a>, <a href="https://publications.waset.org/abstracts/search?q=oxygen%20vacancy" title=" oxygen vacancy"> oxygen vacancy</a>, <a href="https://publications.waset.org/abstracts/search?q=microkinetic" title=" microkinetic"> microkinetic</a> </p> <a href="https://publications.waset.org/abstracts/158456/first-principle-based-dft-and-microkinetic-simulation-of-co-conversion-of-carbon-dioxide-and-methane-on-single-iridium-atom-doped-hematite-with-surface-oxygen-defect" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/158456.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">12815</span> Deregulation of Thorium for Room Temperature Superconductivity</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Dong%20Zhao">Dong Zhao</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Abstract—Extensive research on obtaining applicable room temperature superconductors meets the major barrier, and the record Tc of 135 K achieved via cuprate has been idling for decades. Even though, the accomplishment of higher Tc than the cuprate was made through pressurizing certain compounds composed of light elements, such as for the LaH10 and for the metallic hydrogen. Room temperature superconductivity under ambient pressure is still the preferred approach and is believed to be the ultimate solution for many applications. While racing to find the breakthrough method to achieve this room temperature Tc milestone in superconducting research, a report stated a discovery of a possible high-temperature superconductor, i.e., the thorium sulfide ThS. Apparently, ThS’s Tc can be at room temperature or even higher. This is because ThS revealed an unusual property of the ‘coexistence of high electrical conductivity and diamagnetism’. Noticed that this property of coexistence of high electrical conductivity and diamagnetism is in line with superconductors, meaning ThS is also at its superconducting state. Surprisingly, ThS owns the property of superconductivity at least at room temperature and under atmosphere pressure. Further study of the ThS’s electrical and magnetic properties in comparison with thorium di-iodide ThI2 concluded its molecular configuration as [Th4+(e-)2]S. This means the ThS’s cation is composed of a [Th4+(e-)2]2+ cation core. It is noticed that this cation core is built by an oxidation state +4 of thorium atom plus an electron pair on this thorium atom that resulted in an oxidation state +2 of this [Th4+(e-)2]2+ cation core. This special construction of [Th4+(e-)2]2+ cation core may lead to the ThS’s room temperature superconductivity because of this characteristic electron lone pair residing on the thorium atom. Since the study of thorium chemistry was carried out in the period of before 1970s. the exploration about ThS’s possible room temperature superconductivity would require resynthesizing ThS. This re-preparation of ThS will provide the sample and enable professionals to verify the ThS’s room temperature superconductivity. Regrettably, the current regulation prevents almost everyone from getting access to thorium metal or thorium compounds due to the radioactive nature of thorium-232 (Th-232), even though the radioactive level of Th-232 is extremely low with its half-life of 14.05 billion years. Consequently, further confirmation of ThS’s high-temperature superconductivity through experiments will be impossible unless the use of corresponding thorium metal and related thorium compounds can be deregulated. This deregulation would allow researchers to obtain the necessary starting materials for the study of ThS. Hopefully, the confirmation of ThS’s room temperature superconductivity can not only establish a method to obtain applicable superconductors but also to pave the way for fully understanding the mechanism of superconductivity. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=co-existence%20of%20high%20electrical%20conductivity%20and%20diamagnetism" title="co-existence of high electrical conductivity and diamagnetism">co-existence of high electrical conductivity and diamagnetism</a>, <a href="https://publications.waset.org/abstracts/search?q=electron%20pairing%20and%20electron%20lone%20pair" title=" electron pairing and electron lone pair"> electron pairing and electron lone pair</a>, <a href="https://publications.waset.org/abstracts/search?q=room%20temperature%20superconductivity" title=" room temperature superconductivity"> room temperature superconductivity</a>, <a href="https://publications.waset.org/abstracts/search?q=the%20special%20molecular%20configuration%20of%20thorium%20sulfide%20ThS" title=" the special molecular configuration of thorium sulfide ThS"> the special molecular configuration of thorium sulfide ThS</a> </p> <a href="https://publications.waset.org/abstracts/181506/deregulation-of-thorium-for-room-temperature-superconductivity" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/181506.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">50</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">12814</span> Deposition Rates and Annealing Effects on the Growth of Nb Thin Film on Cu Substrate: Molecular Dynamic Simulation</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Lablali%20Mohammed">Lablali Mohammed</a>, <a href="https://publications.waset.org/abstracts/search?q=Mes-Adi%20Hassan"> Mes-Adi Hassan</a>, <a href="https://publications.waset.org/abstracts/search?q=Mazroui%20M%E2%80%99Hammed"> Mazroui M’Hammed</a> </p> <p class="card-text"><strong>Abstract:</strong></p> To tackle the complexity of grasping atomic-scale structures and unraveling the factors affecting the development of thin films. In our work, we perform the deposition of Nb atoms on Cu substrates using the molecular dynamics simulation combined with the embedded atom method to describe the interaction between different atoms. We investigated the impact of varying deposition rates and thermal annealing processes on the microstructural, morphological, and mechanical characteristics of the deposited Nb film. Our findings reveal that Nb atom growth on the Cu substrate occurs in island mode, accompanied by the presence of nucleation phenomena during growth. On the other hand, mixing behavior was observed at the interface between the film and the substrate, where Nb penetration is initially limited to the first Cu layer, whereas Cu atoms diffuse until reaching the third layer in the Nb film. Furthermore, Nb exhibits a BCC structure, with a significant concentration observed at a rate of 5 atoms/ps, and annealing further amplifies these percentages. Deposition at different rates leads to distinct levels of compressive normal and biaxial stress. <p class="card-text"><strong>Keywords:</strong> <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=Nb%20thin%20film" title=" Nb thin film"> Nb thin film</a>, <a href="https://publications.waset.org/abstracts/search?q=structure%20and%20morphology" title=" structure and morphology"> structure and morphology</a>, <a href="https://publications.waset.org/abstracts/search?q=atomic%20penetration" title=" atomic penetration"> atomic penetration</a> </p> <a href="https://publications.waset.org/abstracts/188652/deposition-rates-and-annealing-effects-on-the-growth-of-nb-thin-film-on-cu-substrate-molecular-dynamic-simulation" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/188652.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">31</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">12813</span> Theoretical Study of Substitutional Phosphorus and Nitrogen Pairs in Diamond</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Tahani%20Amutairi">Tahani Amutairi</a>, <a href="https://publications.waset.org/abstracts/search?q=Paul%20May"> Paul May</a>, <a href="https://publications.waset.org/abstracts/search?q=Neil%20Allan"> Neil Allan</a> </p> <p class="card-text"><strong>Abstract:</strong></p> Many properties of semiconductor materials (mechanical, electronic, magnetic, and optical) can be significantly modified by introducing a point defect. Diamond offers extraordinary properties as a semiconductor, and doping seems to be a viable method of solving the problem associated with the fabrication of diamond-based electronic devices in order to exploit those properties. The dopants are believed to play a significant role in reducing the energy barrier to conduction and controlling the mobility of the carriers and the resistivity of the film. Although it has been proven that the n-type diamond semiconductor can be obtained with phosphorus doping, the resulting ionisation energy and mobility are still inadequate for practical application. Theoretical studies have revealed that this is partly because the effects of the many phosphorus atoms incorporated in the diamond lattice are compensated by acceptor states. Using spin-polarised hybrid density functional theory and a supercell approach, we explored the effects of bonding one N atom to a P in adjacent substitutional sites in diamond. A range of hybrid functional, including HSE06, B3LYP, PBE0, PBEsol0, and PBE0-13, were used to calculate the formation, binding, and ionisation energies, in order to explore the solubility and stability of the point defect. The equilibrium geometry and the magnetic and electronic structures were analysed and presented in detail. The defect introduces a unique reconstruction in a diamond where one of the C atoms coordinated with the N atom involved in the elongated C-N bond and creates a new bond with the P atom. The simulated infrared spectra of phosphorus-nitrogen defects were investigated with different supercell sizes and found to contain two sharp peaks at the edges of the spectrum, one at a high frequency 1,379 cm⁻¹ and the second appearing at the end range, 234 cm⁻¹, as obtained with the largest supercell (216). <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=HSE06" title=" HSE06"> HSE06</a>, <a href="https://publications.waset.org/abstracts/search?q=B3LYP" title=" B3LYP"> B3LYP</a>, <a href="https://publications.waset.org/abstracts/search?q=PBE0" title=" PBE0"> PBE0</a>, <a href="https://publications.waset.org/abstracts/search?q=PBEsol0" title=" PBEsol0"> PBEsol0</a>, <a href="https://publications.waset.org/abstracts/search?q=PBE0-13" title=" PBE0-13"> PBE0-13</a> </p> <a href="https://publications.waset.org/abstracts/141366/theoretical-study-of-substitutional-phosphorus-and-nitrogen-pairs-in-diamond" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/141366.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">84</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">12812</span> Theoretical Analysis and Numerical Evaluation of the Flow inside the Supersonic Nozzle for Chemical Lasers</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Mohammedi%20Ferhate">Mohammedi Ferhate</a>, <a href="https://publications.waset.org/abstracts/search?q=Hakim%20Chadli"> Hakim Chadli</a>, <a href="https://publications.waset.org/abstracts/search?q=Laggoun%20Chaouki"> Laggoun Chaouki</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The main objectives of work in this area are, first, obtaining the high laser energies in short time durations needed for the feasibility studies of laser induced thermodynamically exothermic chemical reactions , second, investigating the physical principles that can be used to make laser sources capable of delivering high average powers. We note that, in order to reach both objectives, one has to convert electrical or chemical energy into laser energy, using dense gaseous media.. We present results from the early development of an F atom source appropriate for HF and DF chemical laser research. We next explain the very important difficulties encountered in working with dense gases for that purpose, and we shall describe how, especially at Evaluation of downstream-mixing scheme –levels transitions (001) → (100) and (001) → (020) gas dynamic laser The physical phenomena that control the operation of presently existing laser devices are now sufficiently well understood, so that it is possible to predict that new generations of lasers could be designed in the future. The proposed model of excitation and relaxation levels was finally proved by the computational numerical code of Matlab toolboxes of different parameters of nozzle. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=hydrogen" title="hydrogen">hydrogen</a>, <a href="https://publications.waset.org/abstracts/search?q=combust" title=" combust"> combust</a>, <a href="https://publications.waset.org/abstracts/search?q=chemical%20laser" title=" chemical laser"> chemical laser</a>, <a href="https://publications.waset.org/abstracts/search?q=halogen%20atom" title=" halogen atom"> halogen atom</a> </p> <a href="https://publications.waset.org/abstracts/161569/theoretical-analysis-and-numerical-evaluation-of-the-flow-inside-the-supersonic-nozzle-for-chemical-lasers" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/161569.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">85</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">12811</span> Role of Calcination Treatment on the Structural Properties and Photocatalytic Activity of Nanorice N-Doped TiO₂ Catalyst</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Totsaporn%20Suwannaruang">Totsaporn Suwannaruang</a>, <a href="https://publications.waset.org/abstracts/search?q=Kitirote%20Wantala"> Kitirote Wantala</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The purposes of this research were to synthesize titanium dioxide photocatalyst doped with nitrogen (N-doped TiO₂) by hydrothermal method and to test the photocatalytic degradation of paraquat under UV and visible light illumination. The effect of calcination treatment temperature on their physical and chemical properties and photocatalytic efficiencies were also investigated. The characterizations of calcined N-doped TiO₂ photocatalysts such as specific surface area, textural properties, bandgap energy, surface morphology, crystallinity, phase structure, elements and state of charges were investigated by Brunauer, Emmett, Teller (BET) and Barrett, Joyner, Halenda (BJH) equations, UV-Visible diffuse reflectance spectroscopy (UV-Vis-DRS) by using the Kubelka-Munk theory, Wide-angle X-ray scattering (WAXS), Focussed ion beam scanning electron microscopy (FIB-SEM), X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS), respectively. The results showed that the effect of calcination temperature was significant on surface morphology, crystallinity, specific surface area, pore size diameter, bandgap energy and nitrogen content level, but insignificant on phase structure and oxidation state of titanium (Ti) atom. The N-doped TiO₂ samples illustrated only anatase crystalline phase due to nitrogen dopant in TiO₂ restrained the phase transformation from anatase to rutile. The samples presented the nanorice-like morphology. The expansion on the particle was found at 650 and 700°C of calcination temperature, resulting in increased pore size diameter. The bandgap energy was determined by Kubelka-Munk theory to be in the range 3.07-3.18 eV, which appeared slightly lower than anatase standard (3.20 eV), resulting in the nitrogen dopant could modify the optical absorption edge of TiO₂ from UV to visible light region. The nitrogen content was observed at 100, 300 and 400°C only. Also, the nitrogen element disappeared at 500°C onwards. The nitrogen (N) atom can be incorporated in TiO₂ structure with the interstitial site. The uncalcined (100°C) sample displayed the highest percent paraquat degradation under UV and visible light irradiation due to this sample revealed both the highest specific surface area and nitrogen content level. Moreover, percent paraquat removal significantly decreased with increasing calcination treatment temperature. The nitrogen content level in TiO₂ accelerated the rate of reaction with combining the effect of the specific surface area that generated the electrons and holes during illuminated with light. Therefore, the specific surface area and nitrogen content level demonstrated the important roles in the photocatalytic activity of paraquat under UV and visible light illumination. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=restraining%20phase%20transformation" title="restraining phase transformation">restraining phase transformation</a>, <a href="https://publications.waset.org/abstracts/search?q=interstitial%20site" title=" interstitial site"> interstitial site</a>, <a href="https://publications.waset.org/abstracts/search?q=chemical%20charge%20state" title=" chemical charge state"> chemical charge state</a>, <a href="https://publications.waset.org/abstracts/search?q=photocatalysis" title=" photocatalysis"> photocatalysis</a>, <a href="https://publications.waset.org/abstracts/search?q=paraquat%20degradation" title=" paraquat degradation"> paraquat degradation</a> </p> <a href="https://publications.waset.org/abstracts/88715/role-of-calcination-treatment-on-the-structural-properties-and-photocatalytic-activity-of-nanorice-n-doped-tio2-catalyst" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/88715.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">157</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">12810</span> Physics of Black Holes. A Closed Cycle of Transformation of Matter in the Universe</h5> <div class="card-body"> <p class="card-text"><strong>Authors:</strong> <a href="https://publications.waset.org/abstracts/search?q=Igor%20V.%20Kuzminov">Igor V. Kuzminov</a> </p> <p class="card-text"><strong>Abstract:</strong></p> The proposed article is a development of the topics of gravity, the inverse temperature dependence of gravity, the action of the inverse temperature dependence of gravity, and the second law of thermodynamics, dark matter, the identity of gravity, inertial forces, and centrifugal forces. All interaction schemes are built on the basis of Newton's laws of classical mechanics and Rutherford's planetary model of the structure of the atom. The basis of all constructions is the gyroscopic effect of rotation of all particles of the atomic structure. In this case, interatomic and intermolecular bonds are accepted as the static part of the gyroscope, and the rotation of an electron in an atom is accepted as the dynamic part. The structure of the planet Earth is accepted as a model of the structure of the Black Hole. Namely, gravitational and thermodynamic phenomena in the structure of the planet Earth are accepted as a model. Based on this model, assumptions are made about the processes inside the Black Hole. Moreover, a version is put forward, a scheme of a closed cycle of transformation of matter in the Universe. <p class="card-text"><strong>Keywords:</strong> <a href="https://publications.waset.org/abstracts/search?q=black%20hole" title="black hole">black hole</a>, <a href="https://publications.waset.org/abstracts/search?q=gravity" title=" gravity"> gravity</a>, <a href="https://publications.waset.org/abstracts/search?q=inverse%20temperature%20dependence%20of%20gravitational%20forces" title=" inverse temperature dependence of gravitational forces"> inverse temperature dependence of gravitational forces</a>, <a href="https://publications.waset.org/abstracts/search?q=second%20law%20of%20thermodynamics" title=" second law of thermodynamics"> second law of thermodynamics</a>, <a href="https://publications.waset.org/abstracts/search?q=gyroscopic%20effect" title=" gyroscopic effect"> gyroscopic effect</a>, <a href="https://publications.waset.org/abstracts/search?q=dark%20matter" title=" dark matter"> dark matter</a> </p> <a href="https://publications.waset.org/abstracts/192968/physics-of-black-holes-a-closed-cycle-of-transformation-of-matter-in-the-universe" class="btn btn-primary btn-sm">Procedia</a> <a href="https://publications.waset.org/abstracts/192968.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">25</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=three%20level%20atom&page=2">2</a></li> <li class="page-item"><a class="page-link" href="https://publications.waset.org/abstracts/search?q=three%20level%20atom&page=3">3</a></li> <li class="page-item"><a class="page-link" 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