974 resultados para CHIRAL AZOMETHINE YLIDES


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We discuss two aspects of charmonium in medium. First, we present results of a recent study that compares the phenomenology of charmonium spectroscopy using smooth and sudden string breaking potentials. Next, we present results of a study that explores the possibility that J/ψ might be bound in a large nucleus through the excitation of a color singlet intermediate states of D and D* mesons with density masses. © 2010 American Institute of Physics.

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We have investigated some diamondoids encapsulation into single walled carbon nanotubes (with diameters ranging from1.0 up to 2.2 nm) using fully atomistic molecular dynamics simulations. Diamondoids are the smallest hydrogen-terminated nanosized diamond-like molecules. Diamondois have been investigated for a large class of applications, ranging from oil industry to pharmaceuticals. Molecular ordered phases were observed for the encapsulation of adamantane, diamantane, and dihydroxy diamantanes. Chiral ordered phases, such as; double, triple, 4- and 5-stranded helices were also observed for those diamondoids. Our results also indicate that the modification of diamondoids through chemical functionalization with hydroxyl groups can lead to an enhancement of the molecular packing inside the carbon nanotubes in comparison to non-functionalized molecules. For larger diamondoids (such as, adamantane tetramers), we have not observed long-range ordering, but only a tendency of incomplete helical structural formation. © 2012 Materials Research Society.

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Unzipping carbon nanotubes (CNTs) is considered one of the most promising approaches for the controlled and large-scale production of graphene nanoribbons (GNR). These structures are considered of great importance for the development of nanoelectronics because of its dimensions and intrinsic nonzero band gap value. Despite many years of investigations some details on the dynamics of the CNT fracture/unzipping processes remain unclear. In this work we have investigated some of these process through molecular dynamics simulations using reactive force fields (ReaxFF), as implemented in the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code. We considered multi-walled CNTs of different dimensions and chiralities and under induced mechanical stretching. Our preliminary results show that the unzipping mechanisms are highly dependent on CNT chirality. Well-defined and distinct fracture patterns were observed for the different chiralities. Armchair CNTs favor the creation of GNRs with well-defined armchair edges, while zigzag and chiral ones produce GNRs with less defined and defective edges. © 2012 Materials Research Society.

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Results are presented from a search for a W' boson using a dataset corresponding to 5.0fb-1 of integrated luminosity collected during 2011 by the CMS experiment at the LHC in pp collisions at s=7TeV. The W' boson is modeled as a heavy W boson, but different scenarios for the couplings to fermions are considered, involving both left-handed and right-handed chiral projections of the fermions, as well as an arbitrary mixture of the two. The search is performed in the decay channel W'→tb, leading to a final state signature with a single electron or muon, missing transverse energy, and jets, at least one of which is identified as a b-jet. A W' boson that couples to the right-handed (left-handed) chiral projections of the fermions with the same coupling constants as the W is excluded for masses below 1.85 (1.51) TeV at the 95% confidence level. For the first time using LHC data, constraints on the W' gauge couplings for a set of left- and right-handed coupling combinations have been placed. These results represent a significant improvement over previously published limits. © 2012 CERN.

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Descriptors and quantitative structure property relationships (QSPR) were investigated for mechanical property prediction of carbon nanotubes (CNTs). 78 molecular dynamics (MD) simulations were carried out, and 20 descriptors were calculated to build quantitative structure property relationships (QSPRs) for Young's modulus and Poisson's ratio in two separate analyses: vacancy only and vacancy plus methyl functionalization. In the first analysis, C N2/CT (number of non-sp2 hybridized carbons per the total carbons) and chiral angle were identified as critical descriptors for both Young's modulus and Poisson's ratio. Further analysis and literature findings indicate the effect of chiral angle is negligible at larger CNT radii for both properties. Raman spectroscopy can be used to measure CN2/C T, providing a direct link between experimental and computational results. Poisson's ratio approaches two different limiting values as CNT radii increases: 0.23-0.25 for chiral and armchair CNTs and 0.10 for zigzag CNTs (surface defects <3%). In the second analysis, the critical descriptors were CN2/CT, chiral angle, and MN/CT (number of methyl groups per total carbons). These results imply new types of defects can be represented as a new descriptor in QSPR models. Finally, results are qualified and quantified against experimental data. © 2013 American Chemical Society.

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Studies of the structure of excited baryons are key factors to the N* program at Jefferson Lab (JLab). Within the first year of data taking with the Hall B CLAS12 detector following the 12 GeV upgrade, a dedicated experiment will aim to extract the N* electrocouplings at high photon virtualities Q 2. This experiment will allow exploration of the structure of N* resonances at the highest photon virtualities ever achieved, with a kinematic reach up to Q2 = 12 GeV2. This high-Q 2 reach will make it possible to probe the excited nucleon structures at distance scales ranging from where effective degrees of freedom, such as constituent quarks, are dominant through the transition to where nearly massless bare-quark degrees of freedom are relevant. In this document, we present a detailed description of the physics that can be addressed through N* structure studies in exclusive meson electroproduction. The discussion includes recent advances in reaction theory for extracting N* electrocouplings from meson electroproduction off protons, along with Quantum Chromodynamics (QCD)-based approaches to the theoretical interpretation of these fundamental quantities. This program will afford access to the dynamics of the nonperturbative strong interaction responsible for resonance formation, and will be crucial in understanding the nature of confinement and dynamical chiral symmetry breaking in baryons, and how excited nucleons emerge from QCD. © 2013 World Scientific Publishing Company.

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Assuming that the 125 GeV particle observed at the LHC is a composite scalar and responsible for the electroweak gauge symmetry breaking, we consider the possibility that the bound state is generated by a non-Abelian gauge theory with dynamically generated gauge boson masses and a specific chiral symmetry breaking dynamics motivated by confinement. The scalar mass is computed with the use of the Bethe-Salpeter equation and its normalization condition as a function of the SU(N) group and the respective fermionic representation. If the fermions that form the composite state are in the fundamental representation of the SU(N) group, we can generate such a light boson only for one specific number of fermions for each group. We address the uncertainties underlying this result, when considering the strong dynamics in isolation. © 2013 American Physical Society.

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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

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Pós-graduação em Ciência e Tecnologia de Materiais - FC

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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

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Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

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Pós-graduação em Física - IFT

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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

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Nesta tese, investigamos detalhadamente as propriedades de transporte eletrônico, conformacional e de simetria de estruturas de Nanotubos de Carbono de Parede Simples zigzag (9,0), NCPS zz9, acopladas a anéis fenilas (2, 3, 4 e 5) sob influência de campo elétrico externo (voltagem) via método híbrido da Teoria do Funcional Densidade (DFT) do tipo B3LYP 6-311G(d,p) combinado com Função de Green de Não Equilíbrio (FGNE) e Teoria de Grupo. Verificamos uma boa relação entre: 1- o índice quiral () por Teoria de Grupo e a lei do cos2 (, ângulo diedral) por geometria sob a influência de campo elétrico externo, pois  só depende das posições atômicas (), das conformações, e também está fortemente correlacionada a corrente que passa através do sistema; 2- a condutância normalizada (G/Go) é proporcional a cos2 na região do gap (EHOMO-ELUMO), isto é, nas regiões onde ocorre a ressonância e a resistência diferencial negativa (RDN); 3- o gráfico Fowler-Northeim (FN) exibe mínimo de voltagem (Vmin) que ocorre sempre que a cauda de um pico de transmissão ressonante entra na janela de voltagem, isto é, quando nessas estruturas ocorre uma RDN, pois o número de RDN na curva I-V está associado ao número de Vmin no gráfico FN e pode ser explicado pelo modelo de transporte molecular coerente; 4- a altura da barreira (EF - EHOMO e ELUMO - EF) como função do comprimento molecular; 5- Vmin como função da altura da barreira (EF - EHOMO) e do comprimento molecular. Assim, 1 implica que a conformação molecular desempenha um papel preponderante na determinação das propriedades de transporte da junção; 2 sugere que a lei do cos2 tem uma aplicabilidade mais geral independentemente da natureza dos eletrodos; 3 serve como um instrumento espectroscópico e também para identificar a molécula na junção; 4 e 5 a medida que o comprimento molecular atinge um certo valor (1,3nm) o Vmin permanece praticamente inalterado. Os resultados mostraram que as propriedades estruturais sofrem alterações significativas com o aumento da voltagem que estão em boa concordância com os valores encontrados na literatura. O comportamento das curvas IxV e G/GoxV perdem sua dependência linear para dar origem a um comportamento não linear com aparecimento de RDN. Tal ponto revela a modificação estrutural sofrida pelo sistema. A curva IxV confirmou as afirmações que foram feitas através da análise estrutural para o sistema considerado e mostrou como se dá o fluxo de carga nos sistemas analisados.