Mesoscale molecular dynamics simulations of the force between surfaces with grafted poly(ethylene oxide) chains derived from atomistic simulations
Autor(a) principal: | |
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Data de Publicação: | 2010 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional do INMETRO |
Texto Completo: | http://hdl.handle.net/10926/1944 |
Resumo: | The force between parallel surfaces with grafted poly(ethylene oxide) chains was calculated using molecular dynamics simulations. First, a single chain surrounded by water molecules was simulated with full atomistic detail. On the basis of that, a coarse-grained model with implicit solvent was developed. The force between surfaces with grafted coarse-grained chains was calculated as a function of surface separation (3-18 nm), chain length (12-20 repeat units), grafting density (Γ=0.01-2.04 chains/nm2), and interactions between surface and polymer. Results showed that the force was mainly repulsive and increased monotonically as distance decreased. Chain length had a stronger influence on the force than Γ. For purely repulsive interactions between polymer and surfaces, chains had extended conformations, leading to higher repulsive forces between surfaces. For surfaces with higher affinity for polymer, adsorption took place. The force between surfaces was significant only for high Γ because chains then achieved more extended conformations. |
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info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleMesoscale molecular dynamics simulations of the force between surfaces with grafted poly(ethylene oxide) chains derived from atomistic simulations20102013-01-16T15:15:37Z2013-01-16T15:15:37ZThe force between parallel surfaces with grafted poly(ethylene oxide) chains was calculated using molecular dynamics simulations. First, a single chain surrounded by water molecules was simulated with full atomistic detail. On the basis of that, a coarse-grained model with implicit solvent was developed. The force between surfaces with grafted coarse-grained chains was calculated as a function of surface separation (3-18 nm), chain length (12-20 repeat units), grafting density (Γ=0.01-2.04 chains/nm2), and interactions between surface and polymer. Results showed that the force was mainly repulsive and increased monotonically as distance decreased. Chain length had a stronger influence on the force than Γ. For purely repulsive interactions between polymer and surfaces, chains had extended conformations, leading to higher repulsive forces between surfaces. For surfaces with higher affinity for polymer, adsorption took place. The force between surfaces was significant only for high Γ because chains then achieved more extended conformations.9 p. : il., tab.Submitted by renata silva (renata.benvindo@gmail.com) on 2012-08-20T13:57:07Z No. of bitstreams: 1 Cordeiro_2010.pdf: 1804781 bytes, checksum: b3d3cee7de2806f4e6446ae85ddbf7e0 (MD5)Approved for entry into archive by Regina Mello(mrmello@inmetro.gov.br) on 2013-01-16T15:15:37Z (GMT) No. of bitstreams: 1 Cordeiro_2010.pdf: 1804781 bytes, checksum: b3d3cee7de2806f4e6446ae85ddbf7e0 (MD5)Made available in DSpace on 2013-01-16T15:15:37Z (GMT). No. of bitstreams: 1 Cordeiro_2010.pdf: 1804781 bytes, checksum: b3d3cee7de2806f4e6446ae85ddbf7e0 (MD5) Previous issue date: 2010enghttp://hdl.handle.net/10926/1944DMD_hdl_10926/1944CORDEIRO, Rodrigo M.; ZSCHUNKE, Florian; MULLER-PLATHE; Florian. Mesoscale molecular dynamics simulations of the force between surfaces with grafted poly(ethylene oxide) chains derived from atomistic simulations. Macromolecules, v. 43, p. 1583–1591, 2010.Cordeiro, Rodrigo MaghdissianZschunke, FlorianMuller-Plathe, Florianinfo:eu-repo/semantics/openAccessreponame:Repositório Institucional do INMETROinstname:Instituto Nacional de Metrologia, Qualidade e Tecnologia (INMETRO)instacron:INMETROCordeiro_2010.pdfhttp://xrepo01s.inmetro.gov.br/bitstream/10926/1944/1/Cordeiro_2010.pdfapplication/pdf1804781http://xrepo01s.inmetro.gov.br/bitstream/10926/1944/1/Cordeiro_2010.pdfb3d3cee7de2806f4e6446ae85ddbf7e0MD510926_1944_1Cordeiro_2010.pdf.txthttp://xrepo01s.inmetro.gov.br/bitstream/10926/1944/6/Cordeiro_2010.pdf.txttext/plain38948http://xrepo01s.inmetro.gov.br/bitstream/10926/1944/6/Cordeiro_2010.pdf.txt509bd049f943f1dd16eecc0b391f38feMD510926_1944_62024-06-10T15:24:56Zoai:xrepo01s.inmetro.gov.br:10926/1944Repositório de Publicaçõeshttp://repositorios.inmetro.gov.br/oai/requestopendoar:2013-03-25T17:57:38Repositório Institucional do INMETRO - Instituto Nacional de Metrologia, Qualidade e Tecnologia (INMETRO)false |
dc.title.none.fl_str_mv |
Mesoscale molecular dynamics simulations of the force between surfaces with grafted poly(ethylene oxide) chains derived from atomistic simulations |
title |
Mesoscale molecular dynamics simulations of the force between surfaces with grafted poly(ethylene oxide) chains derived from atomistic simulations |
spellingShingle |
Mesoscale molecular dynamics simulations of the force between surfaces with grafted poly(ethylene oxide) chains derived from atomistic simulations Cordeiro, Rodrigo Maghdissian |
title_short |
Mesoscale molecular dynamics simulations of the force between surfaces with grafted poly(ethylene oxide) chains derived from atomistic simulations |
title_full |
Mesoscale molecular dynamics simulations of the force between surfaces with grafted poly(ethylene oxide) chains derived from atomistic simulations |
title_fullStr |
Mesoscale molecular dynamics simulations of the force between surfaces with grafted poly(ethylene oxide) chains derived from atomistic simulations |
title_full_unstemmed |
Mesoscale molecular dynamics simulations of the force between surfaces with grafted poly(ethylene oxide) chains derived from atomistic simulations |
title_sort |
Mesoscale molecular dynamics simulations of the force between surfaces with grafted poly(ethylene oxide) chains derived from atomistic simulations |
author |
Cordeiro, Rodrigo Maghdissian |
author_facet |
Cordeiro, Rodrigo Maghdissian Zschunke, Florian Muller-Plathe, Florian |
author_role |
author |
author2 |
Zschunke, Florian Muller-Plathe, Florian |
author2_role |
author author |
dc.contributor.author.fl_str_mv |
Cordeiro, Rodrigo Maghdissian Zschunke, Florian Muller-Plathe, Florian |
description |
The force between parallel surfaces with grafted poly(ethylene oxide) chains was calculated using molecular dynamics simulations. First, a single chain surrounded by water molecules was simulated with full atomistic detail. On the basis of that, a coarse-grained model with implicit solvent was developed. The force between surfaces with grafted coarse-grained chains was calculated as a function of surface separation (3-18 nm), chain length (12-20 repeat units), grafting density (Γ=0.01-2.04 chains/nm2), and interactions between surface and polymer. Results showed that the force was mainly repulsive and increased monotonically as distance decreased. Chain length had a stronger influence on the force than Γ. For purely repulsive interactions between polymer and surfaces, chains had extended conformations, leading to higher repulsive forces between surfaces. For surfaces with higher affinity for polymer, adsorption took place. The force between surfaces was significant only for high Γ because chains then achieved more extended conformations. |
publishDate |
2010 |
dc.date.issued.fl_str_mv |
2010 |
dc.date.available.fl_str_mv |
2013-01-16T15:15:37Z |
dc.date.accessioned.fl_str_mv |
2013-01-16T15:15:37Z |
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.uri.fl_str_mv |
http://hdl.handle.net/10926/1944 DMD_hdl_10926/1944 |
dc.identifier.citation.fl_str_mv |
CORDEIRO, Rodrigo M.; ZSCHUNKE, Florian; MULLER-PLATHE; Florian. Mesoscale molecular dynamics simulations of the force between surfaces with grafted poly(ethylene oxide) chains derived from atomistic simulations. Macromolecules, v. 43, p. 1583–1591, 2010. |
url |
http://hdl.handle.net/10926/1944 |
identifier_str_mv |
DMD_hdl_10926/1944 CORDEIRO, Rodrigo M.; ZSCHUNKE, Florian; MULLER-PLATHE; Florian. Mesoscale molecular dynamics simulations of the force between surfaces with grafted poly(ethylene oxide) chains derived from atomistic simulations. Macromolecules, v. 43, p. 1583–1591, 2010. |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.bitstream.fl_str_mv |
application/pdf text/plain |
dc.source.none.fl_str_mv |
reponame:Repositório Institucional do INMETRO instname:Instituto Nacional de Metrologia, Qualidade e Tecnologia (INMETRO) instacron:INMETRO |
instname_str |
Instituto Nacional de Metrologia, Qualidade e Tecnologia (INMETRO) |
instacron_str |
INMETRO |
institution |
INMETRO |
reponame_str |
Repositório Institucional do INMETRO |
collection |
Repositório Institucional do INMETRO |
repository.name.fl_str_mv |
Repositório Institucional do INMETRO - Instituto Nacional de Metrologia, Qualidade e Tecnologia (INMETRO) |
repository.mail.fl_str_mv |
|
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1801499966169939968 |