Advanced search options

Advanced Search Options 🞨

Browse by author name (“Author name starts with…”).

Find ETDs with:

in
/  
in
/  
in
/  
in

Written in Published in Earliest date Latest date

Sorted by

Results per page:

Sorted by: relevance · author · university · dateNew search

You searched for subject:(Buckyballs). Showing records 1 – 3 of 3 total matches.

Search Limiters

Last 2 Years | English Only

No search limiters apply to these results.

▼ Search Limiters

1. Iank, Julio Rodolfo Pessoa. Estudo te?rico de Buckyballs [email protected].

Degree: 2009, Universidade Federal do Amazonas

Atualmente o estudo de fulerenos ou buckyballs C60, C70, C82, etc tem geradoum grande interesse para pesquisa te?rica e experimental em desvendar suas propriedades qu?micas e f?sicas, entre elas a capacidade de encapsulamento de diferentes subst?ncias qu?micas. Estas pesquisas resultaram no desenvolvimento e poss?vel produ??o por s?ntese de novas buckyballs, como tamb?m s?ries hom?logas com mol?culas de C70, que podem ser usados como supercondutores, materiais fotoluminescentes, materiais ferromagn?ticos e tamb?m no desenvolvimento de novos sistemas de acumula??o e armazenamento de g?s hidrog?nio. Este trabalho tem por objetivo analisar as estabilidades relativas do C60 e seus derivados, atrav?s de uma abordagem te?rico-computacional, em n?vel DFT com funcional h?brido B3LYP utilizando bases 3-21G e 6-31 G++. Os resultados mostraram que as buckyballs e seus derivados s?o est?veis frente ? fragmenta??o estrutural, tendo sido observadas mudan?as somente a partir do C20, C18 e C16, sendo que a ?ltima buckyball n?o suporta hidrog?nio encapsulado. A caracteriza??o de sistemas [email protected](2, 5, 8, 11 e 15)H2 demonstra uma grande transfer?ncia de carga entre hidrog?nios e carbonos em todos os sistemas estudados o que sugere uma altaprobabilidade de aceita??o de el?trons e limitada capacidade de confinamento de pelo menos 15 mol?culas de H2 encapsuladas do C60, ao mesmo tempo em que demonstra a grande capacidade de encapsulamento de H2. Outros resultados relevantes mostraram alta reatividade molecular somente para dois sistemas [email protected] e [email protected], demonstrando que o C60 ? mais reativo com alto ?ndice de H2 encapsulado.

Currently the study of fullerene or buckyballs C60, C70, C82, etc. has generated great interest for theoretical research and experimental in discover its chemical and physical properties, including the ability of encapsulation of different chemicals species. These searches resulted in the development and possible production by synthesis of new buckyballs, but also with homologous series of C70 molecules with encapsulated metal ions that can be used as superconducting, photoluminescent materials, ferromagnetic materials and also in developing new systems of accumulation and storage of hydrogen gas. This study aims to examine the relative stability of C60 and its derivatives, through a theoretical and computational approach in DFT level with B3LYP hybrid functional using bases 3-21G and 6-31 G++. The results showed that buckyballs and their derivatives are stable against the fragmentation structural, changes were observed only from the C20, C18 and C16, and the latter buckyball does not support encapsulated hydrogen. The characterization of systems [email protected](2, 5, 8, 11 and 15)H2 shows a large transfer of charge between hydrogens and carbons in all systems studied which suggests a high probability of acceptance of electrons and limited capacity of the containment least 15 molecules of H2 of encapsulated C60, at the same time demonstrates the great capacity of encapsulation of H2. Other relevant results showed…

Advisors/Committee Members: Oliveira, Kelson Mota Teixeira de, CPF:33699399249, http://lattes.cnpq.br/8167226394049801.

Subjects/Keywords: Buckyballs; DFT; B3LYP; Hidrog?nio.; Buckyballs; DFT; B3LYP; Hydrogen; CI?NCIAS EXATAS E DA TERRA: QU?MICA

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Iank, J. R. P. (2009). Estudo te?rico de Buckyballs [email protected]. (Masters Thesis). Universidade Federal do Amazonas. Retrieved from http://tede.ufam.edu.br/handle/tede/3323

Chicago Manual of Style (16th Edition):

Iank, Julio Rodolfo Pessoa. “Estudo te?rico de Buckyballs [email protected]” 2009. Masters Thesis, Universidade Federal do Amazonas. Accessed July 02, 2020. http://tede.ufam.edu.br/handle/tede/3323.

MLA Handbook (7th Edition):

Iank, Julio Rodolfo Pessoa. “Estudo te?rico de Buckyballs [email protected]” 2009. Web. 02 Jul 2020.

Vancouver:

Iank JRP. Estudo te?rico de Buckyballs [email protected] [Internet] [Masters thesis]. Universidade Federal do Amazonas; 2009. [cited 2020 Jul 02]. Available from: http://tede.ufam.edu.br/handle/tede/3323.

Council of Science Editors:

Iank JRP. Estudo te?rico de Buckyballs [email protected] [Masters Thesis]. Universidade Federal do Amazonas; 2009. Available from: http://tede.ufam.edu.br/handle/tede/3323

2. Iank, Julio Rodolfo Pessoa. Estudo teórico de Buckyballs [email protected].

Degree: 2009, Universidade Federal do Amazonas

Atualmente o estudo de fulerenos ou buckyballs C60, C70, C82, etc tem geradoum grande interesse para pesquisa teórica e experimental em desvendar suas propriedades químicas e físicas, entre elas a capacidade de encapsulamento de diferentes substâncias químicas. Estas pesquisas resultaram no desenvolvimento e possível produção por síntese de novas buckyballs, como também séries homólogas com moléculas de C70, que podem ser usados como supercondutores, materiais fotoluminescentes, materiais ferromagnéticos e também no desenvolvimento de novos sistemas de acumulação e armazenamento de gás hidrogênio. Este trabalho tem por objetivo analisar as estabilidades relativas do C60 e seus derivados, através de uma abordagem teórico-computacional, em nível DFT com funcional híbrido B3LYP utilizando bases 3-21G e 6-31 G++. Os resultados mostraram que as buckyballs e seus derivados são estáveis frente à fragmentação estrutural, tendo sido observadas mudanças somente a partir do C20, C18 e C16, sendo que a última buckyball não suporta hidrogênio encapsulado. A caracterização de sistemas [email protected](2, 5, 8, 11 e 15)H2 demonstra uma grande transferência de carga entre hidrogênios e carbonos em todos os sistemas estudados o que sugere uma altaprobabilidade de aceitação de elétrons e limitada capacidade de confinamento de pelo menos 15 moléculas de H2 encapsuladas do C60, ao mesmo tempo em que demonstra a grande capacidade de encapsulamento de H2. Outros resultados relevantes mostraram alta reatividade molecular somente para dois sistemas [email protected] e [email protected], demonstrando que o C60 é mais reativo com alto índice de H2 encapsulado.

Currently the study of fullerene or buckyballs C60, C70, C82, etc. has generated great interest for theoretical research and experimental in discover its chemical and physical properties, including the ability of encapsulation of different chemicals species. These searches resulted in the development and possible production by synthesis of new buckyballs, but also with homologous series of C70 molecules with encapsulated metal ions that can be used as superconducting, photoluminescent materials, ferromagnetic materials and also in developing new systems of accumulation and storage of hydrogen gas. This study aims to examine the relative stability of C60 and its derivatives, through a theoretical and computational approach in DFT level with B3LYP hybrid functional using bases 3-21G and 6-31 G++. The results showed that buckyballs and their derivatives are stable against the fragmentation structural, changes were observed only from the C20, C18 and C16, and the latter buckyball does not support encapsulated hydrogen. The characterization of systems [email protected](2, 5, 8, 11 and 15)H2 shows a large transfer of charge between hydrogens and carbons in all systems studied which suggests a high probability of acceptance of electrons and limited capacity of the containment least 15 molecules of H2 of encapsulated C60, at the same time demonstrates the great capacity of encapsulation of H2. Other relevant results showed…

Advisors/Committee Members: Oliveira, Kelson Mota Teixeira, CPF:33699399249, http://lattes.cnpq.br/8167226394049801.

Subjects/Keywords: Buckyballs; DFT; B3LYP; Hidrogênio.; Buckyballs; DFT; B3LYP; Hydrogen; CIÊNCIAS EXATAS E DA TERRA: QUÍMICA

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Iank, J. R. P. (2009). Estudo teórico de Buckyballs [email protected]. (Masters Thesis). Universidade Federal do Amazonas. Retrieved from http://tede.ufam.edu.br/handle/tede/3323

Chicago Manual of Style (16th Edition):

Iank, Julio Rodolfo Pessoa. “Estudo teórico de Buckyballs [email protected]” 2009. Masters Thesis, Universidade Federal do Amazonas. Accessed July 02, 2020. http://tede.ufam.edu.br/handle/tede/3323.

MLA Handbook (7th Edition):

Iank, Julio Rodolfo Pessoa. “Estudo teórico de Buckyballs [email protected]” 2009. Web. 02 Jul 2020.

Vancouver:

Iank JRP. Estudo teórico de Buckyballs [email protected] [Internet] [Masters thesis]. Universidade Federal do Amazonas; 2009. [cited 2020 Jul 02]. Available from: http://tede.ufam.edu.br/handle/tede/3323.

Council of Science Editors:

Iank JRP. Estudo teórico de Buckyballs [email protected] [Masters Thesis]. Universidade Federal do Amazonas; 2009. Available from: http://tede.ufam.edu.br/handle/tede/3323

3. Wozniak, Mariusz. Characterization of nanoparticle aggregates with light scattering techniques : REE and Hf mobilization by fluids during HP-LT metamorphism : Impact on Sm-Nd and Lu-Hf dating.

Degree: Docteur es, Micro et Nanoélectronique, 2012, Aix-Marseille; Politechnika Wrocławska

Ce travail de thèse de doctorat propose et évalue différentes solutions pour caractériser, avec des outils optiques et électromagnétiques non intrusifs, les nanoparticules et agrégats observés dans différents systèmes physiques : suspensions colloïdales, aérosols et plasma poussiéreux. Deux types de modèles sont utilisés pour décrire la morphologie d'agrégats fractals (p. ex. : suies issues de la combustion) et agrégats compacts (qualifiés de « Buckyballs » et observés dans des aérosols produits par séchage de nano suspensions). Nous utilisons différentes théories et modèles électromagnétiques (T-Matrice et approximations du type dipôles discrets) pour calculer les diagrammes de diffusion (ou facteur de structure optique) de ces agrégats, de même que leurs spectres d'extinction sur une large gamme spectrale. Ceci, dans le but d'inverser différentes données expérimentales. Différents outils numériques originaux ont également été mis au point pour parvenir à une analyse morphologique quantitative de clichés obtenus par microscopie électronique. La validation expérimentale des outils théoriques et numériques développés au cours de ce travail est focalisée sur la spectrométrie d'extinction appliquée à des nano agrégats de silice, tungstène et silicium.

This Ph.D. work provides and evaluates various solutions to characterize, with optical/electromagnetic methods nanoparticles and aggregates of nanoparticles found in suspensions, aerosols and dusty plasmas. Two main models are introduced to describe the morphology of particle aggregates with fractal-like (for particles in plasmas and combustion systems) and Buckyballs-like (aerosols, suspensions) shapes. In addition, the author proposes various solutions and methods (T-Matrix, Rayleigh type approximations) to calculate the scattering diagrams (optical structure factors) of fractal aggregates as well as algorithms to inverse extinction spectra. As a reference case for the performed analysis, several tools to describe the morphology of fractal aggregates from electron microscopy images have been also developed. The experimental validation carried out with the Light Extinction Spectrometry (LES) technique (for nano silica beads, tungsten, dusty plasma and silicon aggregates) clearly proves the validity of the algorithms developed as well as the potential of the LES technique.

Advisors/Committee Members: Onofri, Fabrice (thesis director), Mroczka, Janusz (thesis director).

Subjects/Keywords: Nanoparticules; Agrégats fractals; Agrégats compacts auto-organisés; Diffusion de la lumière; Spectrométrie d’extinction; Problème inverse; Microscopie électronique; Aérosols; Suspensions colloïdales; Plasmas poussiéreux; Nanoparticles; Fractal aggregates; Buckyballs; Light scattering; Light extinction spectrometry; Inverse problem; Electron microscopy; Aerosols; Colloidal suspensions; Dusty plasma

Record DetailsSimilar RecordsGoogle PlusoneFacebookTwitterCiteULikeMendeleyreddit

APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Wozniak, M. (2012). Characterization of nanoparticle aggregates with light scattering techniques : REE and Hf mobilization by fluids during HP-LT metamorphism : Impact on Sm-Nd and Lu-Hf dating. (Doctoral Dissertation). Aix-Marseille; Politechnika Wrocławska. Retrieved from http://www.theses.fr/2012AIXM4818

Chicago Manual of Style (16th Edition):

Wozniak, Mariusz. “Characterization of nanoparticle aggregates with light scattering techniques : REE and Hf mobilization by fluids during HP-LT metamorphism : Impact on Sm-Nd and Lu-Hf dating.” 2012. Doctoral Dissertation, Aix-Marseille; Politechnika Wrocławska. Accessed July 02, 2020. http://www.theses.fr/2012AIXM4818.

MLA Handbook (7th Edition):

Wozniak, Mariusz. “Characterization of nanoparticle aggregates with light scattering techniques : REE and Hf mobilization by fluids during HP-LT metamorphism : Impact on Sm-Nd and Lu-Hf dating.” 2012. Web. 02 Jul 2020.

Vancouver:

Wozniak M. Characterization of nanoparticle aggregates with light scattering techniques : REE and Hf mobilization by fluids during HP-LT metamorphism : Impact on Sm-Nd and Lu-Hf dating. [Internet] [Doctoral dissertation]. Aix-Marseille; Politechnika Wrocławska; 2012. [cited 2020 Jul 02]. Available from: http://www.theses.fr/2012AIXM4818.

Council of Science Editors:

Wozniak M. Characterization of nanoparticle aggregates with light scattering techniques : REE and Hf mobilization by fluids during HP-LT metamorphism : Impact on Sm-Nd and Lu-Hf dating. [Doctoral Dissertation]. Aix-Marseille; Politechnika Wrocławska; 2012. Available from: http://www.theses.fr/2012AIXM4818

.