Investigating the spontaneous formation of SDS micelle in aqueous solution using a coarse-grained force field

Detalhes bibliográficos
Autor(a) principal: Pires,José Maria
Data de Publicação: 2012
Outros Autores: Moura,André F. de, Freitas,Luiz C. G.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422012000500021
Resumo: A 1µs Molecular Dynamic simulation was performed with a realistic model system of Sodium Dodecyl Sulfate (SDS) micelles in aqueous solution, comprising of 360 DS-, 360 Na+ and 90000 water particles. After 300 ns three different micellar shapes and sizes 41, 68 and 95 monomers, were observed. The process led to stabilization in the total number of SDS clusters and an increase in the micellar radius to 2.23 nm, in agreement with experimental results. An important conclusion, is be aware that simulations employed in one aggregate, should be considered as a constraint. Size and shape distribution must be analyzed.
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spelling Investigating the spontaneous formation of SDS micelle in aqueous solution using a coarse-grained force fieldSDSMDSCoarse-GrainedA 1µs Molecular Dynamic simulation was performed with a realistic model system of Sodium Dodecyl Sulfate (SDS) micelles in aqueous solution, comprising of 360 DS-, 360 Na+ and 90000 water particles. After 300 ns three different micellar shapes and sizes 41, 68 and 95 monomers, were observed. The process led to stabilization in the total number of SDS clusters and an increase in the micellar radius to 2.23 nm, in agreement with experimental results. An important conclusion, is be aware that simulations employed in one aggregate, should be considered as a constraint. Size and shape distribution must be analyzed.Sociedade Brasileira de Química2012-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422012000500021Química Nova v.35 n.5 2012reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422012000500021info:eu-repo/semantics/openAccessPires,José MariaMoura,André F. deFreitas,Luiz C. G.eng2012-07-02T00:00:00Zoai:scielo:S0100-40422012000500021Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2012-07-02T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv Investigating the spontaneous formation of SDS micelle in aqueous solution using a coarse-grained force field
title Investigating the spontaneous formation of SDS micelle in aqueous solution using a coarse-grained force field
spellingShingle Investigating the spontaneous formation of SDS micelle in aqueous solution using a coarse-grained force field
Pires,José Maria
SDS
MDS
Coarse-Grained
title_short Investigating the spontaneous formation of SDS micelle in aqueous solution using a coarse-grained force field
title_full Investigating the spontaneous formation of SDS micelle in aqueous solution using a coarse-grained force field
title_fullStr Investigating the spontaneous formation of SDS micelle in aqueous solution using a coarse-grained force field
title_full_unstemmed Investigating the spontaneous formation of SDS micelle in aqueous solution using a coarse-grained force field
title_sort Investigating the spontaneous formation of SDS micelle in aqueous solution using a coarse-grained force field
author Pires,José Maria
author_facet Pires,José Maria
Moura,André F. de
Freitas,Luiz C. G.
author_role author
author2 Moura,André F. de
Freitas,Luiz C. G.
author2_role author
author
dc.contributor.author.fl_str_mv Pires,José Maria
Moura,André F. de
Freitas,Luiz C. G.
dc.subject.por.fl_str_mv SDS
MDS
Coarse-Grained
topic SDS
MDS
Coarse-Grained
description A 1µs Molecular Dynamic simulation was performed with a realistic model system of Sodium Dodecyl Sulfate (SDS) micelles in aqueous solution, comprising of 360 DS-, 360 Na+ and 90000 water particles. After 300 ns three different micellar shapes and sizes 41, 68 and 95 monomers, were observed. The process led to stabilization in the total number of SDS clusters and an increase in the micellar radius to 2.23 nm, in agreement with experimental results. An important conclusion, is be aware that simulations employed in one aggregate, should be considered as a constraint. Size and shape distribution must be analyzed.
publishDate 2012
dc.date.none.fl_str_mv 2012-01-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422012000500021
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422012000500021
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/S0100-40422012000500021
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv Sociedade Brasileira de Química
publisher.none.fl_str_mv Sociedade Brasileira de Química
dc.source.none.fl_str_mv Química Nova v.35 n.5 2012
reponame:Química Nova (Online)
instname:Sociedade Brasileira de Química (SBQ)
instacron:SBQ
instname_str Sociedade Brasileira de Química (SBQ)
instacron_str SBQ
institution SBQ
reponame_str Química Nova (Online)
collection Química Nova (Online)
repository.name.fl_str_mv Química Nova (Online) - Sociedade Brasileira de Química (SBQ)
repository.mail.fl_str_mv quimicanova@sbq.org.br
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