Computational simulation of binary compounds of carbon nanotubes and amphiphilics in aqueous solution by Monte Carlo method.

Hermsdorff, Leandro LopesPinheiro, Carlos Felipe SaraivaBernardes, Américo Tristão2012-10-162012-10-162012HERMSDORFF, L. L.; PINHEIRO, C. F. S.; BERNARDES, A. T. Computational simulation of binary compounds of carbon nanotubes and amphiphilics in aqueous solution by Monte Carlo method. Computational Materials Science, v. 59, p. 121-127, jun. 2012. Disponível em: <https://www.sciencedirect.com/science/article/pii/S0927025612001206>. Acesso em: 16 out. 2012.09270256http://www.repositorio.ufop.br/handle/123456789/1645Carbonnanotubes have been subject of intensive research because of their outstanding physical properties. The problem of dissolving the aggregation of tubes in bundles formed by strong van der Waals force is addressed in this study. A complete understanding about carbonnanotubes properties is necessary in order to obtain a process of detachment that cause no damage to the tubes. Detachment can be promoted by means of amphiphilic adsorption in water solution. We have studied this phenomenon by means MonteCarlosimulation. The algorithm used was Metropolis algorithm. The analysis of equilibrium was done by means of structure function.en-USMonte Carlo methodsAmphiphilicsDissociationCarbonnanotubesComputational simulation of binary compounds of carbon nanotubes and amphiphilics in aqueous solution by Monte Carlo method.Artigo publicado em periodicoO periódico Computational Materials Science concede permissão para depósito do artigo no Repositório Institucional da UFOP. Número da licença: 3460290879092.