Potenciais reativos e simulação de sistemas nanoscópicos

• Ano de defesa: 2015
• Autor(a) principal: Moreira, Rodrigo Felipe Cruz [UNESP]
• Tipo de documento: Dissertação
• Tipo de acesso: Acesso aberto
• Idioma: por
• Instituição de defesa: Universidade Estadual Paulista (Unesp)
• Palavras-chave em Português: Dynamics; Dinâmica; Dinamica molecular; Grafeno; Espectros vibracionais
• Link de acesso: http://hdl.handle.net/11449/136773; http://www.athena.biblioteca.unesp.br/exlibris/bd/cathedra/09-03-2016/000858462.pdf

In this work we analyze reactive potentials (Terso, Brenner, AIREBO, COMB and ReaxFF) and investigate some structures derived from graphene, with nanotube architecture, they are: Biphenylene Carbon (BPC), Porous Graphene (PG) and Octographene (OG) with di erent chirality. Each of these derivatives of graphene nanotubes has three types: armchair, zigzag and chiral, with the exception that OG has only two types: chiral and non-chiral. The ReaxFF parameters were more suitable for the purposes of this study. We use classical molecular dynamics (MD) to simulate a gradual increase of temperature (noting the bonds dissociation) and vibrational spectra of these structures. The structures which is BPC based, had part of their chemical bonds dissociated at temperatures around 1500 K and collapse to 1800 K, followed by structures derived from OG which dissociated at 2500 K and collapsed to 2700 K, the PG showed bond breaks around 3000 K and collapse to 3300 K. When we analyzed the vibrational spectra, PG structures showed well de ned frequency peaks as compared with OG and BPC