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Dissertations / Theses on the topic 'First-principles molecular dynamics calculations'

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Published: 28 May 2022

Last updated: 31 July 2025

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1

Asker, Christian. "Effects of disorder in metallic systems from First-Principles calculations." Doctoral thesis, Linköpings universitet, Teoretisk Fysik, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-53584.

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In this thesis, quantum-mechanical calculations within density-functional theory on metallic systems are presented. The overarching goal has been to investigate effects of disorder. In particular, one of the properties investigated is the bindingenergy shifts for core electrons in binary alloys using different theoretical methods. These methods are compared with each other and with experimental results. One such method, the so-called Slater-Janak transition state method relies on the assumption that the single-particle eigenvalues within density-functional theory are linear functions of their

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2

Zheng, Lixin. "Properties of Liquid Water and Solvated Ions Based on First Principles Calculations." Diss., Temple University Libraries, 2018. http://cdm16002.contentdm.oclc.org/cdm/ref/collection/p245801coll10/id/527565.

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Physics<br>Ph.D.<br>Water is of essential importance for life on earth, yet the physics concerning its various anomalous properties has not been fully illuminated. This thesis is dedicated to the understanding of liquid water from aspects of microscopic structures, dynamics, electronic structures, X-ray absorption spectra, and proton transfer mechanism. This thesis use the computational simulation techniques including density functional theory (DFT), ab initio molecular dynamics (AIMD), and theoretical models for X-ray absorption spectra (XAS) to investigate the dynamics and electronic structu

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3

Ortiz, Carlos. "First Principles Calculations of Electron Transport and Structural Damage by Intense Irradiation." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-102376.

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4

Fujimura, Koji. "Theoretical Studies of Lithium-Ion Diffusion in LISICON-Type Solid Electrolytes." Master's thesis, 京都大学 (Kyoto University), 2013. http://hdl.handle.net/2433/180501.

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5

Souvatzis, Petros. "Electronic Structure and Lattice Dynamics of Elements and Compounds." Doctoral thesis, Uppsala : Acta Universitatis Upsaliensis, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-8198.

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6

Michelon, Mateus Fontana. "Transições de fase em ligas substitucionais e líquidos polimórficos através de simulações atomísticas." [s.n.], 2009. http://repositorio.unicamp.br/jspui/handle/REPOSIP/277258.

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Orientador: Alex Antonelli<br>Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Fisica Gleb Wataghin<br>Made available in DSpace on 2018-08-14T11:09:53Z (GMT). No. of bitstreams: 1 Michelon_MateusFontana_D.pdf: 2538667 bytes, checksum: 7cf68d701030ed6e318c7312b4f25a03 (MD5) Previous issue date: 2009<br>Resumo: Um dos objetivos da simulação atomística na ciência dos materiais é calcular as propriedades de um material virtual e propor rotas para sua fabricação em laboratório. Uma das principais propriedades que o material deve apresentar antes de ser sintetizado é a estabilida

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7

Wang, Cheng-Zhang. "First principles linear response calculations of lattice dynamics." W&M ScholarWorks, 1995. https://scholarworks.wm.edu/etd/1539623874.

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First principles calculations, using the density-functional theory and particularly the local density approximation (LDA), have achieved remarkable success in studying the properties of solid state systems. Although the basic results of these calculations are the electronic structures (eigenvalues, eigenfunctions, etc.) and the total energy of ground state, many other related physical properties can be deduced from them by investigating their response under external perturbations. Using the linear response method with linearized-augmented-plane-wave (LAPW) basis, we have calculated lattice dyn

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8

Bekçioğlu-Neff, Gül [Verfasser]. "Proton Dynamics and Water Wires from First-Principles Calculations / Gül Bekçioğlu-Neff." Berlin : Freie Universität Berlin, 2017. http://d-nb.info/1123572232/34.

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9

Погребняк, Олександр Дмитрович, Александр Дмитриевич Погребняк, Oleksandr Dmytrovych Pohrebniak, V. Ivashchenko, and S. Veprek. "First-Principles Quantum Molecular Dynamics Study of TixZr1-xN(111)/SiNy Heterosrtructures." Thesis, Sumy State University, 2012. http://essuir.sumdu.edu.ua/handle/123456789/35184.

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Heterostructures with 1 monolayer of Si3N4-like Si2N3 interfacial layer between five monolayers thick B1-TixZr1-xN(111), x 1.0, 0.6, 0.4 and 0.0, slabs were investigated by means of first-principles quantum molecular dynamics and structure optimization procedure using the Quantum ESPRESSO code. Slabs consisting of stoichiometric TiN and ZrN and random, as well as segregated B1-TixZr1-xN(111) solutions were considered. The calculations of the B1-TixZr1-xN solid solutions as well as of the heterostructures showed that the pseudo-binary TiN-ZrN system exhibits a miscibility gap. The segregat

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10

Ledyastuti, Mia. "First Principles and Classical Molecular Dynamics of Oil-Quartz Interfacial Phenomena in Nanogeoscience." 京都大学 (Kyoto University), 2012. http://hdl.handle.net/2433/157547.

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11

Vitale, Valerio. "Computational methods for first-principles molecular dynamics with linear-scaling density functional theory." Thesis, University of Southampton, 2017. https://eprints.soton.ac.uk/415668/.

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Nowadays, Kohm-Sham density functional theory (KS-DFT) calculations are routinely employed in several research fields, due to the ability of KS-DFT to provide great accuracy for a wide class of molecular systems and materials. Unfortunately, conventional KS-DFT calculations, although very powerful, require a computational cost that goes with the cube of the system size, also known as ON³ scaling, undermining in practice the study of large systems. The advent of linear-scaling, or O (N ), DFT (LS-DFT) methods, relying on the locality of the electronic matter, has enabled calculations on increas

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12

Landerville, Aaron Christopher. "First-principles studies of shock-induced phenomena in energetic materials." [Tampa, Fla] : University of South Florida, 2009. http://purl.fcla.edu/usf/dc/et/SFE0002902.

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13

Johansson, Robert. "Metal Hydrogen Interaction and Structural Characterization of Amorphous Materials from first principles." Doctoral thesis, Uppsala universitet, Materialteori, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-299940.

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In this thesis, first-principles calculations based on density functional theory have been employed to investigate metal hydrogen interaction in transition, p-block and rare earth metals. Furthermore, the accuracy of the stochastic quenching method was tested in describing the structure of amorphous Fe(1-x)Zrx. The investigated systems of transition metal hydrides are V-H and ScZr(CoNi)2-H. For V-H, the main focus of the studies is the effect that strain has on the potential energy landscape which governs the metal hydrogen interactions. The investigation has focused on how the properties of h

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14

Klarbring, Johan. "A first-principles non-equilibrium molecular dynamicsstudy of oxygen diffusion in Sm-doped ceria." Thesis, Linköpings universitet, Teoretisk Fysik, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-118773.

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Solid oxide fuel cells are considered as one of the main alternatives for future sources of clean energy. To further improve their performance, theoretical methods able to describe the diffusion process in candidate electrolyte materials at finite temperatures are needed. The method of choice for simulating systems at finite temperature is molecular dynamics. However, if the forces are calculated directly from the Schrödinger equation (first-principles molecular dynamics) the computational expense is too high to allow long enough simulations to properly capture the diffusion process in most ma

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15

Jabbour, Ghassan Elie. "First principles molecular dynamics simulation: An electron in non-local pseudopotential; electrons in molten alkali-alkali halide solutions." Diss., The University of Arizona, 1994. http://hdl.handle.net/10150/186995.

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This study presents an ab-initio method based on the Discretized Path Integral Molecular Dynamics (DPIMD) to simulate the electronic behavior in the following systems: (a) an electron in the field of sodium ion, and (b) multi-electron solvation in molten KCl at 1300 K. For the first system, a non-local pseudopotential was incorporated in the path integral derivation of the quantum amplitude. The resulting formalism was then implemented in a molecular dynamics simulation of an electron in the field of sodium ion. The obtained amplitude for the electronic states considered, namely 3s and 3p, cam

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16

Hedman, Fredrik. "Algorithms for Molecular Dynamics Simulations." Doctoral thesis, Stockholm University, Department of Physical, Inorganic and Structural Chemistry, 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-1008.

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<p>Methods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A perspective on the field of parallel MD simulations is given. Hardware and software aspects are characterized and the interplay between the two is briefly discussed. </p><p>A method for performing <i>ab initio </i>MD is described; the method essentially recomputes the interaction potential at each time-step. It has been tested on a system of liquid water by comparing results with other simulation methods and experimental results. Different strategies for parallelization are explored.</p><p>

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17

Urquiza, Toledo María Laura. "Structural effects on the performance of 2D metal/semiconductor contacts and RRAM devices: first-principles and molecular dynamics studies." Doctoral thesis, Universitat Autònoma de Barcelona, 2020. http://hdl.handle.net/10803/671971.

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A la present tesi s’han estudiat propietats de transport electrònic en unions laterals metall-semiconductor de MoS2, utilizant funcions de Green de no equilibri, destinades a contactar canals 2D en transistors. Els resultats obtinguts han contribuït a comprendre l’electrostàtica en unions 2D. A més a més, l’avaluació de diferents geometries de la interfície metall-semiconductor ha permès predir les condicions que proporcionen millors propietats de contacte. Aquests estudis han donat lloc al desenvolupament d’un nou procediment per determinar els règims d’emissió en unions 2D metall-semiconduct

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18

Özdamar, Burak. "First-principles simulations of the interaction of metal-organic molecules with a surface and as building blocks for nanodevices." Thesis, Strasbourg, 2016. http://www.theses.fr/2016STRAE043/document.

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Ce travail de thèse est focalisé sur l'interaction de molécules organométalliques avec des métaux de transition. Cette thématique a un large éventail d'applications dans plusieurs domaines tels que la réalisation de nanojonctions pour la nano-électronique, la bioimagerie et le stockage d'énergie magnétique, la nano-catalyse et les applications biomédicales. Dans ce cadre général, ce projet de thèse vise la modélisation à l’échelle atomique des interactions fondamentales entre les briques moléculaires afin de comprendre leur rôle dans l’assemblage et la fonctionnalisation des nanostructures. L’

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19

DRAGONI, DANIELE. "Energetics and thermodynamics of α-iron from first-principles and machine-learning potentials". Doctoral thesis, École Polytechnique Fédérale de Lausanne, 2016. http://hdl.handle.net/10281/231122.

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Iron is a material of fundamental importance in the industrial and economic processes of our society as it is the major constituent of steels. With advances in computational science, much progress has been made in the understanding of the microscopic mechanisms that determine the macroscopic properties of such material at ordinary or extreme conditions. Ab initio quantum mechanical calculations based on density-functional theory (DFT), in particular, proved to be a unique tool for this purpose. Nevertheless, in order to study large enough systems up to length- and time-scales comparable with t

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20

GABARDI, SILVIA. "First principles simulations of phase change materials for data storage." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2015. http://hdl.handle.net/10281/76292.

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I materiali a cambiamento di fase sono calcogenuri a base di tellurio di notevole interesse tecnologico per la realizzazione di memorie ottiche (DVD) e di memorie elettroniche non volatili di nuova concezione, le memorie a cambiamento di fase o PCM. Questi dispositivi si basano su una veloce (50 ns) e reversibile transizione di fase amorfo-cristallo indotta per riscaldamento. Le due fasi corrispondono ai due stati di memoria che possono essere distinti grazie alla grande differenza tra le proprietà ottiche ed elettroniche dell'amorfo e quelle del cristallo. Nonostante il Ge2Sb2Te5 (GST) sia il

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21

Reocreux, Romain. "Biomass derivatives in heterogeneous catalysis : adsorption, reactivity and support from first principles." Thesis, Lyon, 2017. http://www.theses.fr/2017LYSEN019/document.

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L’abandon progressif des ressources fossiles s’accompagne de l’exploitation croissante de la biomasse. Cette transition nécessite de développer de nouveaux procédés notamment en catalyse hétérogène. Les chimistes se heurtent alors à deux défis majeurs : (i) désoxygéner la biomasse (cellulose/lignine) pour revenir à la chimie maîtrisée des grands intermédiaires (ii) rendre les catalyseurs résistants à l’eau, omniprésente en biomasse. En collaboration avec des expérimentateurs de l’Université d’Ottawa, nous nous sommes d’abord intéressés à la désoxygénation d’aromatiques de type lignine. Les cal

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22

Vilciauskas, Linas [Verfasser], and Joachim [Akademischer Betreuer] Maier. "Proton transport mechanisms of phosphoric acid and related phosphorus oxoacid systems : a first principles molecular dynamics study / Linas Vilciauskas. Betreuer: Joachim Maier." Stuttgart : Universitätsbibliothek der Universität Stuttgart, 2012. http://d-nb.info/1021923397/34.

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23

Ivashchenko, V., S. Veprek, and V. Shevchenko. "Comparative first-principles molecular dynamics study of TiN(001)/SiN/TiN(001) and TiN(001)/SiC/TiN(001) interfaces in superhard nanocomposites." Thesis, Видавництво СумДУ, 2011. http://essuir.sumdu.edu.ua/handle/123456789/20546.

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Heterostructures TiN(001)/SiN/TiN(001) and TiN(001)/SiC/TiN(001), with one monolayer (ML) of interfacial SiN and SiC, respectively, inserted between five monolayer thick B1-TiN, were investigated using first-principles quantum molecular dynamics (QMD) calculations. The temperature dependent QMD simulations at 300 K in combination with subsequent variable-cell structural relaxation revealed that the TiN(001)/SiN/TiN(001) interface exists as pseudomorphic B1-SiN layer only at 0 K, and as a superposition of distorted octahedral SiN6 and tetrahedral SiN4 units aligned along the (110) direct

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24

Miyazawa, Naoki. "Atomic and electronic analysis of interactions between nanoporous Auand proteins." Kyoto University, 2019. http://hdl.handle.net/2433/242319.

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25

Seriani, Nicola. "First-principles simulations of the oxidation of methane and CO on platinum oxide surfaces and thin films." Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2006. http://nbn-resolving.de/urn:nbn:de:swb:14-1163174398225-14223.

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The catalytic oxidation activity of platinum particles in automobile catalysts is thought to originate from the presence of highly reactive superficial oxide phases which form under oxygen-rich reaction conditions. The thermodynamic stability of platinum oxide surfaces and thin films was studied, as well as their reactivities towards oxidation of carbon compounds by means of first-principles atomistic thermodynamics calculations and molecular dynamics simulations based on density functional theory. On the Pt(111) surface the most stable superficial oxide phase is found to be a thin layer of al

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26

Maurer, Reinhard Johann [Verfasser], Karsten [Akademischer Betreuer] Reuter, Johannes [Akademischer Betreuer] Barth, Moniek [Akademischer Betreuer] Tromp, and Peter [Akademischer Betreuer] Saalfrank. "First-Principles Description of the Isomerization Dynamics of Surface-Adsorbed Molecular Switches / Reinhard Johann Maurer. Gutachter: Karsten Reuter ; Johannes Barth ; Moniek Tromp ; Peter Saalfrank. Betreuer: Karsten Reuter." München : Universitätsbibliothek der TU München, 2014. http://d-nb.info/1047471892/34.

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27

Odell, Anders. "Quantum transport and geometric integration for molecular systems." Doctoral thesis, KTH, Tillämpad materialfysik, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-26780.

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Molecular electronics is envisioned as a possible next step in device miniaturization. It is usually taken to mean the design and manufacturing of electronic devices and applications where organic molecules work as the fundamental functioning unit. It involves the measurement and manipulation of electronic response and transport in molecules attached to conducting leads. Organic molecules have the advantages over conventional solid state electronics of inherent small sizes, endless chemical diversity and ambient temperature low cost manufacturing. In this thesis we investigate the switching an

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28

Kecik, Deniz. "Ab Initio Design Of Novel Magnesium Alloys For Hydrogen Storage." Master's thesis, METU, 2008. http://etd.lib.metu.edu.tr/upload/12609722/index.pdf.

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A candidate hydrogen storing material should have high storage capacity and fast dehydrogenation kinetics. On this basis, magnesium hydride (MgH2) is an outstanding compound with 7.66 wt % storage capacity, despite its slow dehydriding kinetics and high desorption temperature. Therefore in this study, bulk and surface alloys of Mg with improved hydrogen desorption characteristics were investigated. In this respect, formation energies of alloyed bulk MgH2 as well as the adsorption energies on alloyed magnesium (Mg) and MgH2 surface structures were calculated by total energy pseudopotential meth

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Бондар, Олександр В`ячеславович, Александр Вячеславович Бондарь та Oleksandr Viacheslavovych Bondar. "Структура та фізико-механічні властивості багатокомпонентних та багатошарових наноструктурних покриттів". Thesis, Сумський державний університет, 2021. https://essuir.sumdu.edu.ua/handle/123456789/83601.

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Дисертація присвячена встановленню загальних закономірностей і механізмів формування багатоелементних (NbN, NbSiN, NbAlN, (TiZrAlYNb)N, (TiZrHfVNb)N і (TiZrHfVNbTa)N) і багатошарових ([TiN/MoN]n/П, [TiN/ZrN]n/П, [MoN/CrN]n/П і [TiN/SiC]n/П) наноструктурних покриттів, визначенню впливу енергетичних і термодинамічних параметрів осадження покриттів на їх структурно-фазовий стан і фізико-механічні властивості. Отримані результати комплексних досліджень доповнюють і розширюють сучасні уявлення про фізичні основи формування структури, мікроструктури, фізико-механічних та трибологічних властивостей б

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30

Bevilaqua, Rochele Cristine Aymay. "Ressonância magnética nuclear de materiais para aplicações na indústria do petróleo." reponame:Repositório Institucional da UFABC, 2015.

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Orientador: Prof. Dr. Caetano Rodrigues Miranda<br>Tese (doutorado) - Universidade Federal do ABC, Programa de Pós-Graduação em Nanociências e Materiais Avançados, 2015.<br>A presente Tese baseia-se nas aplicacoes das propriedades de Ressonancia Magnetica Nuclear (RMN) de Liquidos e de Estado Solido para entender alguns processos que ocorrem na dinamica de sistemas de interesse para a Industria do Petroleo via simulacoes computacionais moleculares. Portanto, na primeira parte, utilizou-se metodos de primeiros principios para caracterizar o processo de degradacao da pasta cimenticia e, a adsorc

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Delandar, Arash Hosseinzadeh. "Modeling defect structure evolution in spent nuclear fuel container materials." Doctoral thesis, KTH, Materialteknologi, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-206175.

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Materials intended for disposal of spent nuclear fuel require a particular combination of physical and chemical properties. The driving forces and mechanisms underlying the material’s behavior must be scientifically understood in order to enable modeling at the relevant time- and length-scales. The processes that determine the mechanical behavior of copper canisters and iron inserts, as well as the evolution of their mechanical properties, are strongly dependent on the properties of various defects in the bulk copper and iron alloys. The first part of the present thesis deals with precipitatio

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Zhuo, Keenan. "Electronic, thermoelectric and vibrational properties of silicon nanowires and copper chalcogenides." Diss., Georgia Institute of Technology, 2015. http://hdl.handle.net/1853/54878.

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Silicon nanowires (SiNWs) and the copper chalcogenides, namely copper sulfide (Cu2S) and selenide Cu2Se, have diverse applications in renewable energy technology. For example, SiNWs which have direct band gaps unlike bulk Si, have the potential to radically reduce the cost of Si based photovoltaic cells. However, they degrade quickly under ambient conditions. Various surface passivations have therefore been investigated for enhancing their stability but it is not yet well understood how they affect the electronic structure of SiNWs at a fundamental level. Here, we will explore, from first-prin

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Seclaman, Alexandra Catalina. "Chemical and physical behaviour of the trace elements in the silicate melts of the Earth's mantle." Thesis, Lyon, 2016. http://www.theses.fr/2016LYSEN004/document.

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Nous avons étudié des magmas ferrifères silicatés magnésiens à la pression du manteau terrestre en utilisant la dynamique moléculaire (First Principles Molecular Dynamics). Les résultats de l’équation d’état que nous avons obtenus à partir de nos simulations ont été utilisés pour créer un modèle chimique et minéralogique pour les zones de très basse vitesse sismique (ULVZ, anomalies régionales dans le manteau proche de la limite noyau-manteau). De plus, nous avons étudié le comportement du Ni, du Co et du Fe dans ces magmas et établi la dépendance du spin en fonction de la concentration, de la

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34

Shaltaf, Riad. "Adsorption And Growth On Si(001) Surface." Phd thesis, METU, 2004. http://etd.lib.metu.edu.tr/upload/12604904/index.pdf.

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The (001) surface of silicon has been the topic of our study in this thesis. The clean surface, an-adatom or submonolayer adsorption on the surface, the monolayer adsorption and its stability conditions as well as growth simulation on the surface were investigated using the state of the art techniques. We have used ab initio density functional calculations based on norm-conserving pseudopotentials to investigate the Mg adsorption on the Si(001) surface for 1/4, 1/2 and 1 monolayer (ML) coverages. For both 1/4 and 1/2 ML coverages it has been found that the most favorable site for the Mg adsor

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Li, Hongfei. "Density functional simulations of defect behavior in oxides for applications in MOSFET and resistive memory." Thesis, University of Cambridge, 2018. https://www.repository.cam.ac.uk/handle/1810/274924.

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Defects in the functional oxides play an important role in electronic devices like metal oxide semiconductor field effect transistors (MOSFETs) and resistive random-access memories (ReRAMs). The continuous scaling of CMOS has brought the Si MOSFET to its physical technology limit and the replacement of Si channel with Ge channel is required. However, the performance of Ge MOSFETs suffers from Ge/oxide interface quality and reliability problems, which originates from the charge traps and defect states in the oxide or at the Ge/oxide interface. The sub-oxide layers composed of GeII states at the

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Adjaoud, Omar. "First principles phase diagram calculations in group IV carbides and Mg2SiO4 liquid from molecular dynamics." 2009. http://opus.ub.uni-bayreuth.de/volltexte/2009/642/.

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Adjaoud, Omar [Verfasser]. "First principles phase diagram calculations in group IV carbides and Mg2SiO4 liquid from molecular dynamics / vorgelegt von Omar Adjaoud." 2009. http://d-nb.info/999484222/34.

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Chen, Chung-Zu, and 陳宗儒. "Characterization of Structural and Electronic Properties of Amorphous HfO2 and Hf1-xSixO2 using First Principles Calculations and Molecular Dynamics Simulations." Thesis, 2009. http://ndltd.ncl.edu.tw/handle/76995843710382972199.

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碩士<br>國立臺灣大學<br>材料科學與工程學研究所<br>97<br>Due to the continuous down-scaling of the CMOS transistors, the conventional gate dielectric layers, SiO2, has become so thin that it may lead to large leakage current and thus degrade the reliability of devices. To solve this problem, the current trend is to replace SiO2 with a high dielectric constant material so that it can keep the same capacitance while decreasing the tunneling currents. To date, HfO2 and Hf1-xSixO2 are considered as the replacements for SiO2 as the gate dielectric materials. However, there remain several critical problems unresolved s

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Chiang, Han-Hsin, and 姜翰昕. "Characterization of Structures and Properties of Liquid andAmorphous LixSi Alloys using First Principles Calculations and Molecular Dynamic Simulations." Thesis, 2011. http://ndltd.ncl.edu.tw/handle/67284294784025312662.

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碩士<br>國立臺灣大學<br>材料科學與工程學研究所<br>99<br>This thesis consists of two main focuses. In the first part, we investigated the structures and properties of the liquid Li-Si alloys, while in the second part we studied those of their amorphous structures. We employed first-principles calculations and molecular dynamic simulations to generate realistic structural models of the liquid and amorphous alloys within various compositions. Based on the generated structural models, we subsequently examined the structures, dynamics, and thermodynamics, as well as the electronic properties of the Li-Si alloy system

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Lee, Young-Su, Marco Buongiorno Nardelli, and Nicola Marzari. "Ballistic Transport in Carbon Nanotubes from First-Principles Molecular Dynamics Simulations." 2003. http://hdl.handle.net/1721.1/3796.

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We determined the Landauer ballistic conductance of pristine nanotubes at finite temperature via a novel scheme that combines ab-initio molecular dynamics, maximally-localized Wannier functions, and a tight-binding formulation of electronic transport in nanostructures. Large-scale ab-initio molecular dynamics simulations are used to obtain efficiently accurate trajectories in phase space. The extended Bloch orbitals for states along these trajectories are converted into maximally-localized orbitals, providing an exact mapping of the ground-state electronic structure onto a short-ranged Hamilto

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Chi, Shang-Fu, and 紀尚甫. "First Principles Molecular Dynamics Analysis on the Molten Electrolytes of Thermal Batteries." Thesis, 2014. http://ndltd.ncl.edu.tw/handle/46630109243229836291.

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碩士<br>國立清華大學<br>動力機械工程學系<br>102<br>The main propose of this thesis is to simulate blend molten salts by molecular dynamics (MD) and first principles molecular dynamics (FPMD) techniques. It is followed by calculating the ionic conductivity and thermal conductivity in order to analyze how the molten electrolyte affect the operation of a thermal battery. Furthermore, we compare our simulation results with literatures to verify the pros and cons of different methods. According to the literature survey, whether a thermal battery is good or not is based on the discharging life and efficiency. The i

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Chen, Hsiao-Yi. "Exciton Dynamics Studies from First-Principles Calculations: Radiative Recombination, Exciton-Phonon Interactions, and Ultrafast Exciton Relaxation." Thesis, 2021. https://thesis.library.caltech.edu/14210/2/Thesis.pdf.

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<p>Excitons are bound electron-hole pairs that dominate the optical response of semi-conductors and insulators, especially in nanoscale and wide bandgap materials where the Coulomb interaction is weakly screened. Excitons can enhance light-matter coupling at certain wavelengths, thus making their host materials candidates for optoelectronic, photovoltaic, and quantum technology devices. For instance, two-dimensional transition metal dichalcogenides have a large and tunable optical response and hold promise for next-generation ultrathin light-emitting diodes. It is remarkable that exciton prope

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Thomas, Vibin. "Elementary steps in aqueous proton transfer reactions : a first principles molecular dynamics study." Thèse, 2012. http://hdl.handle.net/1866/9116.

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La nature des acides dans un environnement aqueux est primordiale dans de nombreux aspects de la chimie et de la biologie. La caractéristique principale d'un acide est sa capacité à transférer un proton vers une molécule d'eau ou vers n'importe quelle base, mais ce procédé n'est pas aussi simple qu'il y paraît. Il peut au contraire être extrêmement complexe et dépendre de manière cruciale de la solvatation des différents intermédiaires de réaction impliqués. Cette thèse décrit les études computationnelles basées sur des simulations de dynamique moléculaire ab initio qui ont pour but d'obtenir

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Wang, Chih-Hao, and 王致皓. "First-Principles Molecular Dynamics Studies of the Mechanisms and Characteristics of Hydrogen Storage in Carbon Nanomaterials." Thesis, 2011. http://ndltd.ncl.edu.tw/handle/75xa76.

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碩士<br>國立中興大學<br>精密工程學系所<br>99<br>In this paper, we use first-principles molecular dynamics studies of the mechanisms and characteristics of hydrogen storage in carbon nanomaterials. This research is divided into two categories: the effect of methyl radical on hydrogen storage of carbon nanotube and fullerene cage hydrogen storage. The simulate study include: structural differences, parameter setting, temperature regulation, electron density, and transition state. For calculations on hydrogen molecule adsorption on carbon nanotubes, the results indicate when a methyl radical in the space, that

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Chen, Jen-Chang, and 陳仁彰. "Molecular-dynamics and first-principles study of point defects on static and thermal properties of mullite." Thesis, 2007. http://ndltd.ncl.edu.tw/handle/80731366616449754449.

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博士<br>國立臺灣大學<br>土木工程學研究所<br>95<br>Mullite has extraordinary thermo-mechanical properties and durability; therefore, it is a strong candidate for high-temperature structural applications. From the structural viewpoints, such properties are strongly interwoven with the oxygen vacancies and Si atoms replaced by Al atoms. Based on experimental observations, several mechanisms have been proposed to explain mullite properties. However, some of them are controversial in which further insights are much needed. The objective of this work is to fulfill the needs through atomistic simulations. We applied

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Chen, Jen-Chang. "Molecular-dynamics and first-principles study of point defects on static and thermal properties of mullite." 2007. http://www.cetd.com.tw/ec/thesisdetail.aspx?etdun=U0001-0307200709571500.

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"Structure and atomic dynamics in condensed matter under pressure and Li-ion battery materials." Thesis, 2014. http://hdl.handle.net/10388/ETD-2014-02-1420.

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The main goal of this research was to apply first-principles electronic structure calculations to investigate atomic motions in several condensed materials. This thesis consists of five separate but related topics that are classified into two main categories: structure of materials under pressure and Li ion dynamics in lithium battery materials. The atomic structure of liquid gallium was investigated in order to resolve a controversy about an anomalous structural feature observed in the x-ray and neutron scattering patterns. We explored the pressure effect when modifying the liquid structure c

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Cheng, Yi-Chia, and 鄭宜佳. "First Principles Molecular Dynamics Simulation of High Temperature Molten-salt Electrolytes and FEM Analysis on Thermal Battery Performance." Thesis, 2016. http://ndltd.ncl.edu.tw/handle/03422369378119151436.

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碩士<br>國立清華大學<br>動力機械工程學系<br>104<br>This research aims to develop some novel ternary and quaternary molten electrolytes to enhance the overall performance of high-temperature molten salt batteries. The methodology in this study is based on the multi-scale simulation technique, combining first principle molecular dynamics (FPMD) to obtain material properties with the finite element method (FEM) to predict heat/mass transfer and electrochemical performance in macro-scale performance of molten-salt thermal batteries at different operating temperatures. The simulation result will be compared with r

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Han-YanHou and 侯翰硯. "Diffusion behavior of Li ions in the electrolyte of Li-ion battery : First-principle calculation and Molecular dynamics simulations." Thesis, 2014. http://ndltd.ncl.edu.tw/handle/8sezv7.

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碩士<br>國立成功大學<br>材料科學及工程學系<br>102<br>Lithium-ion batteries compared to other secondary batteries have a higher energy density and better Power-to-weight ratio, has been widely applied to various energy storage product. In our research, the diffusion of lithium ions in electrolyte of lithium-lon battery was studied by geometry optimization and molecular dynamics simulations.In the geometry optimization analysis, lithium ions prefer attracting the dielectric molecule like EC than the DEC.Our research shows that the max solvation number of lithium ion in the electrolyte is about four to five.In th

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(5930009), Zexi Lu. "Multi-scale Simulations of Nonequilibrium and Non-local Thermal Transport." Thesis, 2019.

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<div>Metallic components and metal-dielectric interfaces appear widely in modern electronics and the thermal management is an important issue. A very important feature that has been overlooked in the conventional Fourier's equations analyses is the nonequilibrium thermal transport induced by selective electron-phonon (e-p) coupling and phonon-phonon (p-p) coupling. It signicantly affects many processes such as laser heating and ignoring this phenomenon can lead to wrong or misleading predictions. On the other hand, as devices shrink into nano-scale, heat generation and dissipation at the inter

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