Aos meus pais Francisco A. Rocha e Idalina O. S. Rocha, e aos meus sogros Alcides A. Barbosa e Maria do Carmo Barbosa, com carinho e amor. i Agradecimentos À Deus, meu Senhor, por permitir que eu aprendesse um pouco mais e por me dar força para enfrentar mais esse desafio. Aos meus pais, Francisco de Assis Rocha e Idalina O. S. Rocha, que têm em mim motivo de orgulho. À minha esposa Janaína A. B. Rocha e aos meus dois filhos, Tiago B. Rocha e Daniel B. Rocha, que de alguma forma, enfrentaram comigo este desafio. Ao experiente professor, Antônio Luciano, pela orientação, amizade e por acreditar que eu poderia realizar esse feito. Ao professor David L. Azevedo, pela co-orientação, pelos conselhos, pela paciência e pela amizade.
IntroductionThe possibility of applying functionalized nanotubes with β-carotene in the form of nanocrystalline dyes in photovoltaic-type cells (DSSC) is the motivating element of this work. It is now known that the addition of nanocrystalline organic dyes possibly increases the efficiency of these electronic devices in converting solar energy into electrical energy. Vale, in due course, quotes the recent work of Grätzel at al 7, 8, 9 on this subject.On the one instance, we have the β-carotene (BC), an orange pigment that has molecular formula C40H56. It is a natural dye that shows the photoluminescence phenomenon, a property proven by spectroscopy. On the other instance we pointed out the boron nitride nanotubes (BNNTs). These nanostructures have been theoreticallypredicted shortly after the discovery of carbon nanotubes (CNTs) by Rubio et al in 1994, and were experimentally manufacturedby Chopra et al, 1995 5 . All BNNTs are broadband semiconductors with gaps of approximately 5.5 ev 2, 3, 4 . Their high ionicity and high energy gap givetheirelectronic propertiesgreater uniformity and explain the use of thesematerials in the electronics field. In addition, BNNTs stand out for their chemical inertness and high thermal stability, potentially interesting properties for applications in thebiomedicine field and theengineering of biomaterials 3 . Unfortunately, it is noted that the applications of this and ofother boron nitride materials in biological domainsremain largely unexplored 6 . Artigo Geral 75The objective of the present work is to investigate the encapsulation dynamics of BC molecule in single wallboron nitride nanotubes (SWBNNT) by means of computer simulations.Results produced by classical methods of molecular mechanics (MM) and Molecular Dynamics (MD) confirmed the encapsulation of said molecule in the two cases studied. In addition, density functional approximations associated with the Tight-Binding method to investigate possible changes in the electronic structure of the materials involved were carried out.Thus, an interesting line of research is that which proposes the replacement of mesoporous titanium oxide by a sensitizer higher efficiency. Nanotubes functionalized with BC are potentially promising in this regard. MethodsIn this undertaking, we performed molecular dynamics computer simulations associated with the Universal Force Field (UFF) to investigate the possibility of encapsulation of BC molecule in a SWBNNT, within the conditions imposed. Classical results were combined with results based on Functional Tight-Binding Density (DFTB+)to investigate also changes resulting from this process.To perform these simulations, the Materials Studio was used, a Cerius computer simulation package as desktop.The Molecular Mechanics (MM) is a classical and Jul / Dez de 2015 Edição Especial XVIII SBQT Revista Processos Químicos 301 simple method that uses newtonian mechanics equations to describe the potential energy surface (PES) and the physical properties of molecular systems through energy conformation ca...
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