999 resultados para Potentiel ReaxFF


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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

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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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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

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Pós-graduação em Estudos Literários - FCLAR

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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

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Pós-graduação em Geografia - IGCE

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Pós-graduação em Química - IQ

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Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

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Radio Days de Woody Allen est un film de mémoire: le narrateur ressouvient sa enfance et l´influence du radio dans les années 1940 dans le quotidien dans sa famille. Ce film n´est pas une simple reconstitution historique mais un document pour l´histoire, document visuel en potentiel étudié dans les relations cinema, histoire et mémoire. Dans cette perspective l´analyse filmique discute le méthode suggéré par Marc Ferro pour l´analyse du document d´images en mouvement. Le film est, dans nos cas, un écrivain d´histoire et en même temps un support pour la mémoire: mémoire étendu pour Jacques Le Goff et experience collective pour Walter Benjamin.

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Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

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Le conte “Villa Aurore” montre bien la mobilité et la duplicité qui caractérisent l’oeuvre de Le Clézio: en même temps que le titre de cet ouvrage, La ronde et autres faits divers, annonce la représentation de la réalité à partir des faits divers, la présence du mythe donne au récit un fort potentiel poétique, qui peut être constaté surtout dans le lyrisme du langage et dans les procédés poétiques que l’auteur utilise dans la création de ses récits. Tel que dans d’autres textes de La ronde et autres faits divers, le conte “Villa Aurore” montre la force d’un récit réaliste, attaché à la banalité quotidienne, mais qui se tourne vers le mythe, en configurant une structure circulaire, dont relève le doublement des catégories narratives du temps, de l'espace et du narrateur. Ainsi, ce travail a l’objectif de montrer comment les représentations du narrateur, du temps et de l’espace, doublées et opposées, contribuent-elles à déterminer cette structure et aussi comment semblent-elles converger pour l’expression du désir de l’évocation d’une quête sur les origines dans le corpus étudié

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In materials science, the search for technological improvements have become one of the main subject of study of researchers. This is especially true in the case of materials with reduced sizes, in the nanometer scale. Important phenomena to be studied in these cases are the desorption and adsorption on two-dimensional materials, such as graphene. These phenomena are of great importance in the study of interactions between organic films, synthesis or catalysis of reactions on surfaces and even in the creation of nanoscale devices [1, 2, 3, 4]. Between the most important topics related to these phenomena are the storage of gases in low-dimensional systems and the study of nanostructured fuel cells or batteries. In this context we used two different parametrizations for the reactive force field ReaxFF to study the potential barriers and reaction barriers of our system. First we made a study about the Reaction Barriers and Energy Barriers for bonds between graphene and the following atoms: sulfur, fluorine, hydrogen, nitrogen and oxygen. It is important to have this information in order to make it possible to understand how these atoms react with the graphene sheet. Subsequently, we calculate reaction barriers for mixed structures where fluorine is a fixed element bonded to graphene and other element is simultaneously bonded to graphene. This other element (N, O, H or S) is varied in its possible relative positions (ortho, meta and para in relation to fluorine in either: the same side and in the opposite side of the graphene membrane)