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

Detalhes bibliográficos
Autor(a) principal: Hermsdorff, Leandro Lopes
Data de Publicação: 2012
Outros Autores: Pinheiro, Carlos Felipe Saraiva, Bernardes, Américo Tristão
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFOP
Texto Completo: http://www.repositorio.ufop.br/handle/123456789/1645
Resumo: Carbonnanotubes 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.
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spelling Hermsdorff, Leandro LopesPinheiro, Carlos Felipe SaraivaBernardes, Américo Tristão2012-10-16T12:02:16Z2012-10-16T12:02:16Z2012HERMSDORFF, 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.Monte Carlo methodsAmphiphilicsDissociationCarbonnanotubesComputational simulation of binary compounds of carbon nanotubes and amphiphilics in aqueous solution by Monte Carlo method.info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleO periódico Computational Materials Science concede permissão para depósito do artigo no Repositório Institucional da UFOP. Número da licença: 3460290879092.info:eu-repo/semantics/openAccessengreponame:Repositório Institucional da UFOPinstname:Universidade Federal de Ouro Preto (UFOP)instacron:UFOPLICENSElicense.txtlicense.txttext/plain; charset=utf-81748http://www.repositorio.ufop.br/bitstream/123456789/1645/5/license.txt8a4605be74aa9ea9d79846c1fba20a33MD55ORIGINALARTIGO_ComputationalSimulationBinary.pdfARTIGO_ComputationalSimulationBinary.pdfapplication/pdf1455830http://www.repositorio.ufop.br/bitstream/123456789/1645/1/ARTIGO_ComputationalSimulationBinary.pdf74f226deffea56d04d192e8acf83731fMD51123456789/16452019-03-12 13:52:35.572oai:localhost: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Repositório InstitucionalPUBhttp://www.repositorio.ufop.br/oai/requestrepositorio@ufop.edu.bropendoar:32332019-03-12T17:52:35Repositório Institucional da UFOP - Universidade Federal de Ouro Preto (UFOP)false
dc.title.pt_BR.fl_str_mv Computational simulation of binary compounds of carbon nanotubes and amphiphilics in aqueous solution by Monte Carlo method.
title Computational simulation of binary compounds of carbon nanotubes and amphiphilics in aqueous solution by Monte Carlo method.
spellingShingle Computational simulation of binary compounds of carbon nanotubes and amphiphilics in aqueous solution by Monte Carlo method.
Hermsdorff, Leandro Lopes
Monte Carlo methods
Amphiphilics
Dissociation
Carbonnanotubes
title_short Computational simulation of binary compounds of carbon nanotubes and amphiphilics in aqueous solution by Monte Carlo method.
title_full Computational simulation of binary compounds of carbon nanotubes and amphiphilics in aqueous solution by Monte Carlo method.
title_fullStr Computational simulation of binary compounds of carbon nanotubes and amphiphilics in aqueous solution by Monte Carlo method.
title_full_unstemmed Computational simulation of binary compounds of carbon nanotubes and amphiphilics in aqueous solution by Monte Carlo method.
title_sort Computational simulation of binary compounds of carbon nanotubes and amphiphilics in aqueous solution by Monte Carlo method.
author Hermsdorff, Leandro Lopes
author_facet Hermsdorff, Leandro Lopes
Pinheiro, Carlos Felipe Saraiva
Bernardes, Américo Tristão
author_role author
author2 Pinheiro, Carlos Felipe Saraiva
Bernardes, Américo Tristão
author2_role author
author
dc.contributor.author.fl_str_mv Hermsdorff, Leandro Lopes
Pinheiro, Carlos Felipe Saraiva
Bernardes, Américo Tristão
dc.subject.por.fl_str_mv Monte Carlo methods
Amphiphilics
Dissociation
Carbonnanotubes
topic Monte Carlo methods
Amphiphilics
Dissociation
Carbonnanotubes
description Carbonnanotubes 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.
publishDate 2012
dc.date.accessioned.fl_str_mv 2012-10-16T12:02:16Z
dc.date.available.fl_str_mv 2012-10-16T12:02:16Z
dc.date.issued.fl_str_mv 2012
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.citation.fl_str_mv HERMSDORFF, 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.
dc.identifier.uri.fl_str_mv http://www.repositorio.ufop.br/handle/123456789/1645
dc.identifier.issn.none.fl_str_mv 09270256
identifier_str_mv HERMSDORFF, 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.
09270256
url http://www.repositorio.ufop.br/handle/123456789/1645
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dc.source.none.fl_str_mv reponame:Repositório Institucional da UFOP
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reponame_str Repositório Institucional da UFOP
collection Repositório Institucional da UFOP
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http://www.repositorio.ufop.br/bitstream/123456789/1645/1/ARTIGO_ComputationalSimulationBinary.pdf
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