Littérature scientifique sur le sujet « Modèle pseudopotential »
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Articles de revues sur le sujet "Modèle pseudopotential"
Chen, Rui, Jiaolian Luo, Anqi Yang, Zhenyu Xie, Ashraf Y. Elnaggar, Baosheng Liu, Salah M. El-Bahy et Zhanhu Guo. « Electronic structure and delithiation mechanism of vanadium and nickel doped Li2MnPO4F cathode material for lithium-ion batteries ». Journal of Materials Science : Materials in Electronics 35, no 19 (juillet 2024). http://dx.doi.org/10.1007/s10854-024-13069-3.
Texte intégralBolívar-Pineda, Lina M., Carlos Uriel Mendoza-Domínguez et Vladimir A. Basiuk. « Adsorption of lanthanide double-decker phthalocyanines on single-walled carbon nanotubes : structural changes and electronic properties as studied by density functional theory ». Journal of Molecular Modeling 29, no 5 (26 avril 2023). http://dx.doi.org/10.1007/s00894-023-05557-w.
Texte intégralThèses sur le sujet "Modèle pseudopotential"
Koyeerath, Graham Danny. « Topology optimization in interfacial flows using the pseudopotential model ». Electronic Thesis or Diss., Nantes Université, 2024. http://www.theses.fr/2024NANU4008.
Texte intégralThe optimization of systems and processes is an exercise that is carried out taking into account one’s experience and knowledge. Here we explore a mathematical approach to optimize physical problems by utilizing various optimization algorithms. In this thesis, the preliminary objective of the optimizer is to modify the flow characteristics of the system by tweaking the capillary forces. This could be accomplished by modifying either of the two sets of parameters: (a) by introducing a wetting solid material i.e. the level-set parameter or (b) by changing the wettability of the existing solid surfaces i.e. the wettability parameter. We propose that the former set of parameters could be modified using the topology optimization algorithm, where the gradient of the cost function is obtained by solving an adjointstate state model for the single component multiphase Shan and Chen (SCMP-SC) model. Similarly, we propose that the latter set of parameters are modified using the wettability optimization algorithm where we again derive an adjoint-state model for the SCMP-SC. Lastly, we utilize a multiscale optimization algorithm, where we compute the gradient of the cost function using the finite difference. We have succeeded in demonstrating the competence of this optimizer for maximizing the mean velocity of a 2D droplet by up to 69%
Silva, Maurício Chagas da. « Estudo teórico de efeitos de solvatação do tetraidrofurano sobre um mecanismo modelo de Suzuki-Miyaura ». [s.n.], 2011. http://repositorio.unicamp.br/jspui/handle/REPOSIP/248953.
Texte intégralTese (doutorado) - Universidade Estadual de Campinas, Instituto de Química
Made available in DSpace on 2018-08-18T09:48:03Z (GMT). No. of bitstreams: 1 Silva_MauricioChagasda_D.pdf: 1640271 bytes, checksum: 4dc0aa6f7b350fe3e8808a9095aba5fe (MD5) Previous issue date: 2011
Resumo: Utilizando a implementação do método da coordenada geradora discretizada nos orbitais atômicos, conjuntos de bases adaptados ao pseudopotencial de caroço SBKJC (conjuntos GBSMCS) foram desenvolvidos, validados e utilizados no estudo de possíveis efeitos de solvatação do tetraidrofurano sobre um mecanismo modelo de Suzuki-Miyaura. As metodologias de validação adotadas para os conjuntos GBSMCS foram os cálculos teóricos da afinidade por próton de sistemas atômicos e moleculares, iônicos e neutros, das entalpias de liquefação de alguns solventes orgânicos rotineiros e das entalpias de hidratação de 29 compostos orgânicos diversos. Nas etapas de validação, observou-se de uma maneira geral, uma boa relação entre custo e benefício na utilização dos conjuntos de bases GBSMCS, obteveram-se desvios médios por volta de 0 até 20 kJ.mol, nas propriedades estudadas. Com as metodologias propostas neste trabalho e com a utilização dos conjuntos GBSMCS, determinou-se o perfil potencial da reação modelo de Suzuki-Miyaura tanto em fase gasosa como em fase solvatada de tetraidrofurano. Não se observou efeitos significativos nas estruturas dos estados estacionários caracterizados e nem nas DrG para as etapas de adição-oxidativa, transmetalação, eliminação-redutiva e isomerização. Contudo, observou-se que há efeitos consideráveis de solvatação para as espécies individuais. As etapas de adição-oxidativa e de eliminação-redutiva apresentaram-se como sendo etapas exergônicas e a etapa de transmetalação como sendo uma etapa endergônica tanto em fase gasosa como em tetraidrofurano. Abordou-se um mecanismo associativo em todas as etapas principais reacionais, contudo inferiu-se que a etapa de transmetalação tenha possíveis rotas mecanísticas dissociativas iônicas que serão estudadas em trabalhos futuros
Abstract: Using the implementation of the discretized generator coordinate method in atomic orbitals, atomic basis sets adapted to the pseudopotential core SBKJC were developed ( GBSMCS ), validated and used to study possible effects of tetrahydrofuran¿s solvation over a model Suzuki-Miyaura¿s mechanism. The methodologies adopted for the validation of GBSMCS basis sets were the theoretical calculations of proton affinities of atomic and molecular, ionic and neutral, systems, the liquefaction enthalpies of some common organic solvents and the hydration enthalpies of 29 organic compounds. In the validation steps a good relationship was abserved between cost and benefit in the use of GBSMCS basis set, average deviations around 0 to 20 kJ.mol for the properties studied. Applying the methodologies proposed in this research and using the GBSMCS atomic basis sets, the potential profile of the Suzuki- Miyaura¿s model mechanism was determinated in the gas and tetrahydrofuran phases. No significant tetrahydronfuran¿s solvation effects were observed for molecular stationarys state structures, neither for DrG for oxidative- addition, transmetallation, reductive-elimination and isomerization reaction steps. However, some strong solvation effects were observed for individual species. The oxidative-addition and reductive-elimination reaction steps were characterized as exergonic steps, but transmetallation reaction step was presented as an endergonic step, both in the gas and tetrahydrofuran phases. This work approaches an associative mechanism for all main reaction steps; however, we inferred that the transmetallation reaction step could have some ionic pathways and should be studied in future works
Doutorado
Físico-Química
Doutor em Ciências
Citrini, France. « Etude théorique de la double photoionisation des alcalino-terreux ». Paris 11, 2002. http://www.theses.fr/2002PA112169.
Texte intégralThis thesis is a contribution to the theoretical study of the double photoionisation of alkaline earths. Chapter 1 presents the major features of the process and the main methods that have been used to describe it. For this study, we use the Hyperspherical R-matrix with Semi-classical Outgoing Waves (HRM-SOW) method, that has been recently validated in the case of He. This method is developed in detail in chapter 2. As the HRM-SOW approach is restricted to two-electrons atoms, alkaline earths have to be represented as bielectronic systems. This is possible thanks to effective core potentials which modelise the interaction between core electrons and valence electrons. So, we have to determine two-electrons wavefunctions of the ground states of the various alkaline earths, consistent with the effective potentials chosen, using the standard methods of electronic structure calculations. Chapter 3 presents these methods and the different kind of effective core potentials available. Moreover, it explains a particular numerical technique we use next : the Lagrange mesh method, which belongs to the family of grid methods. Chapter 4 gives the original method of wavefunctions calculation we have elaborated and the associated program. In chapter 5, we present, for Be, Mg and Ca, the effective core potentials used and the wavefunctions determined by the program presented in chapter 4. Preliminary results, obtained with the HRM-SOW method in a model where the two electrons were assumed to stay at equal distances from the nucleus, are presented in chapter 6. The last chapter displays our more advanced results on Be, obtained with the general version of the HRM-SOW method, where this contraint is relaxed
Metsue, Arnaud. « Modélisation des structures de coeurs des dislocations dans les minéraux du manteau terrestre à l’aide du modèle de Peierls-Nabarro ». Thesis, Lille 1, 2010. http://www.theses.fr/2010LIL10001/document.
Texte intégralPlastic deformation of minerals in rocks plays an important role in the global convection of the Earth’s mantle. However, the deformation mechanisms of minerals are not well-known. In general, plastic deformation is due to the dislocation motion. The dislocations are linear defects of the crystal. The mobility of the dislocation is governed by the dislocation core structure.Here, we used the Peierls-Nabarro model that is a theoretical model to address the issue of dislocation core modelling. This model provides also the lattice friction of the crystal against the dislocation motion through the calculation of the Peierls stress. Developed more than 50 years, the model has a great interest since the 70’s with the introduction of the generalized stacking fault (GSF) concept that provides a general description of the dislocation core. The determination of the GSF consists in the calculations of energy barriers associated with the shearing of the crystal in a crystallographic plane in one or more directions. In this study, we have determined the dislocation core structures of the post-perovskite phase present at the core-mantle boundary and of the wadsleyite, diopside and forsterite, major minerals from the crust to 510Km deep. We used the one-dimension formulation of the Peierls-Nabarro model in a first time that has been extended to three dimensions in order to model much more complex dislocation cores
Mouas, Mohamed. « Etude par dynamique moléculaire de la structure atomique et de la compressibilité isotherme de métaux liquides. Calcul de la diffusion et de la viscosité de soudures sans plomb par le formalisme de Green-Kubo ». Thesis, Université de Lorraine, 2012. http://www.theses.fr/2012LORR0057/document.
Texte intégralThe physical and thermodynamical properties of liquid metals depend on the electronic structure. The ionic structure is described either by the pair correlation function in real space or by the structure factor in reciprocal space which is directly accessible by neutrons or X rays diffraction measurements. Pseudopotential formalism allows us to construct an ionic effective potential. It is used in Molecular Dynamics simulation to study the static properties like the atomic structure and the dynamic ones like diffusion and viscosity. These calculations have been done for liquid tin, for noble metals and for theirs alloys forming lead-free solders. We first describe in chapter I the different properties of liquid metals. In chapter II we present the pseudopotential formalism and the Molecular Dynamics method. In chapter III we first test different pseudopotentials on liquid tin and we prove that the Shaw local model potential is the only one able to describe adequately the atomic structure. Then we used it to determine the diffusion coefficient from the velocity autocorrelation function and from its Fourier transform: the spectral density. Finally, we calculated, for the first time to our knowledge, the shear viscosity of liquid tin with Green-Kubo formula by integrating the stress autocorrelation function. It is also particularly difficult to describe correctly liquid noble metals with pseudopotentials since their density of states is influenced by their d band. To overcome this difficulty we associate the concept of effective valence (determined theoretically) to the Shaw local potential. The calculated structure factors as function of temperature are in a very good agreement with the experimental ones. The adequacy of the choice of our pseudopotential is confirmed by the results of diffusion coefficients and shear viscosities. The properties of pure metals and alloys (lead free solders) as function of temperature are in good agreement with experimental values proving that the Shaw local pseudopotential is transferable to alloys. This confirms our initial choice of pseudopotential and effective valence. Having a good knowledge of diffusion and viscosity is very important from an industrial point of view. Indeed, we need understanding technological problems linked to the wetting of a solder on a substrate and to the formation of intermetallics between the solder and the substrate
Hliwa, Mohamed. « Traitement simplifie des interactions moleculaires en chimie quantique ». Toulouse 3, 1988. http://www.theses.fr/1988TOU30038.
Texte intégralLivres sur le sujet "Modèle pseudopotential"
Dyall, Kenneth G., et Knut Faegri. Introduction to Relativistic Quantum Chemistry. Oxford University Press, 2007. http://dx.doi.org/10.1093/oso/9780195140866.001.0001.
Texte intégralChapitres de livres sur le sujet "Modèle pseudopotential"
Chelikowsky, James R. « Pseudopotential methods ». Dans Reference Module in Materials Science and Materials Engineering. Elsevier, 2022. http://dx.doi.org/10.1016/b978-0-323-90800-9.00122-0.
Texte intégralDolg, Michael, et Xiaoyan Cao. « Relativistic Pseudopotentials ». Dans Reference Module in Chemistry, Molecular Sciences and Chemical Engineering. Elsevier, 2023. http://dx.doi.org/10.1016/b978-0-12-821978-2.00086-6.
Texte intégralMoriarty, John A. « Interatomic Potentials in Simple Metals ». Dans Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys, 91–134. Oxford University PressOxford, 2023. http://dx.doi.org/10.1093/oso/9780198822172.003.0003.
Texte intégralSchrader, D. M., T. Yoshida et K. Iguchi. « Binding energies of positronium fluoride and positronium bromide by the model potential quantum Monte Carlo method ». Dans Quantum Monte Carlo, 88. Oxford University PressNew York, NY, 2007. http://dx.doi.org/10.1093/oso/9780195310108.003.0091.
Texte intégralIgor, Vurgaftman. « Methods for Computing the States of Quantum Structures ». Dans Bands and Photons in III-V Semiconductor Quantum Structures, 271–302. Oxford University Press, 2020. http://dx.doi.org/10.1093/oso/9780198767275.003.0009.
Texte intégralSchautz, F., et H. J. Flad. « Selective correlation scheme within diffusion quantum Monte Carlo ». Dans Quantum Monte Carlo, 135. Oxford University PressNew York, NY, 2007. http://dx.doi.org/10.1093/oso/9780195310108.003.00138.
Texte intégralMoriarty, John A. « High-Temperature Properties, Melting and Phase Diagrams ». Dans Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys, 336–81. Oxford University PressOxford, 2023. http://dx.doi.org/10.1093/oso/9780198822172.003.0008.
Texte intégralMoriarty, John A. « Structural Phase Stability and High-Pressure Phase Transitions ». Dans Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys, 253–81. Oxford University PressOxford, 2023. http://dx.doi.org/10.1093/oso/9780198822172.003.0006.
Texte intégralYoshida, T., et G. Miyako. « Quantum Monte Carlo with model potentials for molecules ». Dans Quantum Monte Carlo, 111. Oxford University PressNew York, NY, 2007. http://dx.doi.org/10.1093/oso/9780195310108.003.00114.
Texte intégralMoriarty, John A. « Defects and Mechanical Properties ». Dans Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys, 382–424. Oxford University PressOxford, 2023. http://dx.doi.org/10.1093/oso/9780198822172.003.0009.
Texte intégralActes de conférences sur le sujet "Modèle pseudopotential"
De la Torre Pari, S. A., F. F. H. Aragón, L. Villegas-Lelovsky et D. G. Pacheco Salazar. « A DFT study of structural and electronic properties of anatase TiO2 phase with Ni and oxygen vacancies impurities ». Dans VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020136.
Texte intégralDe la Torre Pari, S. A., F. F. H. Aragón, L. Villegas-Lelovsky et D. G. Pacheco Salazar. « A DFT study of structural and electronic properties of anatase TiO2 phase with Ni and oxygen vacancies impurities ». Dans VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020106.
Texte intégralNabavizadeh, Seyed Amin, Mohsen Eshraghi et Sergio D. Felicelli. « Feasibility Study of Different Pseudopotential Multiphase Lattice Boltzmann Methods for Dendritic Solidification ». Dans ASME 2017 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2017. http://dx.doi.org/10.1115/imece2017-71019.
Texte intégralTang, Jun, Shengyuan Zhang et Huiying Wu. « Three-Dimensional Weighted Multiple-Relaxation-Time Pseudopotential Lattice Boltzmann Method for Multiphase Flow ». Dans ASME 2021 Fluids Engineering Division Summer Meeting. American Society of Mechanical Engineers, 2021. http://dx.doi.org/10.1115/fedsm2021-65506.
Texte intégralZunger, Alex. « Pseudopotential Theory of Semiconductor Quantum Dots, Wires and Films ». Dans Chemistry and Physics of Small-Scale Structures. Washington, D.C. : Optica Publishing Group, 1997. http://dx.doi.org/10.1364/cps.1997.ctua.4.
Texte intégralZhao, Wandong, Ben Xu et Ying Zhang. « Three-Dimensional Multiple-Relaxation-Time Lattice Boltzmann Simulation of Vapor Condensation on Subcooled Wall ». Dans ASME 2018 International Mechanical Engineering Congress and Exposition. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/imece2018-88490.
Texte intégralLi, Xi, Huixiong Li et Xiaoyi Wu. « Numerical Study of Pool Boiling Heat Transfer on a Heated Cylinder by Lattice Boltzmann Method ». Dans ASME 2024 7th International Conference on Micro/Nanoscale Heat and Mass Transfer. American Society of Mechanical Engineers, 2024. http://dx.doi.org/10.1115/mnhmt2024-131778.
Texte intégralCarlos-Chilo, A. F., F. F. H. Aragon, L. Villegas-Lelovsky et D. G. Pacheco-Salazar. « Ab-initio Calculations of Structural Parameters, Band Structure and Density of States of Delafossite CuAlO ». Dans VIII Simpósio de Estrutura Eletrônica e Dinâmica Molecular. Universidade de Brasília, 2020. http://dx.doi.org/10.21826/viiiseedmol2020143.
Texte intégralZhao, Wandong, Ben Xu et Ying Zhang. « Numerical Simulation of Oscillating Multiphase Heat Transfer in Parallel Plates Using Pseudopotential Multiple-Relaxation-Time Lattice Boltzmann Method ». Dans ASME 2018 Power Conference collocated with the ASME 2018 12th International Conference on Energy Sustainability and the ASME 2018 Nuclear Forum. American Society of Mechanical Engineers, 2018. http://dx.doi.org/10.1115/power2018-7544.
Texte intégralBiermann, Mark L., et C. R. Stroud. « Wave packets in a semiconductor superlattice ». Dans Integrated Photonics Research. Washington, D.C. : Optica Publishing Group, 1991. http://dx.doi.org/10.1364/ipr.1991.thf4.
Texte intégralRapports d'organisations sur le sujet "Modèle pseudopotential"
Straub, G., et J. Wills. Elastic moduli of copper : Electronic structure contributions from pseudopotentials and full-potential linear muffin-tin orbital band structure calculations. Office of Scientific and Technical Information (OSTI), novembre 1989. http://dx.doi.org/10.2172/5309013.
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