Multiscale modeling of composite structure-property relations : application to electron transport in carbon nanotube reinforced polymer nanocomposites

Detalhes bibliográficos
Autor(a) principal: Pyrlin, Sergey
Data de Publicação: 2013
Outros Autores: Ramos, Marta M. D.
Idioma: eng
Título da fonte: Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
Texto Completo: http://hdl.handle.net/1822/26871
Resumo: Apresentação efetuada no European Congress and Exhibition on Advanced Materials and Processes - EuroMat 2013, em Sevilha, Espanha, 2013
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spelling Multiscale modeling of composite structure-property relations : application to electron transport in carbon nanotube reinforced polymer nanocompositesApresentação efetuada no European Congress and Exhibition on Advanced Materials and Processes - EuroMat 2013, em Sevilha, Espanha, 2013Development of functional composite materials by addition of inorganic inclusions to polymer matrix attracts growing attention in last decades. However such material characteristics depend not only on the concentration and properties of nanoinclusions but also on their distribution inside embedding polymer, which complicates prediction and optimization of composite properties. Carbon nanotubes (CNT) attract particular interest as reinforcement material due to their unique properties tunable by doping and functionalization. Different properties of carbon nanotubes were successfully studied in silico in numerous papers by atomistic calculations. However computational chemistry is limited to systems containing hundreds to several thousands of atoms so only fragments of polymer chains and nanotubes are accessible. Meanwhile optical microscopy analysis shows that industrial-scale CNT-polymer composites contain distribution irregularities and agglomerates of CNTs up to ~10 micron size [1]. Charge transport in such composites mostly explained by electron tunneling between conductive inclusions, probability of which depends on nanotube's electronic structure as well as on tunneling distance and local electric field in the contact region, affected by the presence of other conducting inclusions. To facilitate the investigation of CNT-polymer composites' electric properties a two-level modeling procedure is suggested: first, local density of states (LDOS) around CNT's Fermi level is evaluated from ab initial calculations including the effect of doping and functionalization, than a Monte Carlo simulation of charge transport between CNTs is carried out where the tunneling probability is estimated using previously calculated LDOS and simplified representation of electronic wave functions in the inter-CNT space as spherical or cylindrical waves. The suggested procedure, although very simplistic, allows charge transport studies on a length scales of ~100 um compared to the scale of CNTs' distribution irregularities in composites and direct comparison with experimental data.The work is a part of the CONTACT project for the tailored supplychain development of CNT-filled composites with improved mechanical and electrical properties funded by Marie Curie Initial Training Network "CONTACT" (FP7-PEOPLE-ITN-2008-238363) http://www.contactproject.eu/.Universidade do MinhoPyrlin, SergeyRamos, Marta M. D.2013-09-082013-09-08T00:00:00Zconference objectinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/1822/26871enghttp://euromat2013.fems.eu/final-program.htmlinfo:eu-repo/semantics/openAccessreponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiainstacron:RCAAP2024-05-11T04:12:29Zoai:repositorium.sdum.uminho.pt:1822/26871Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireinfo@rcaap.ptopendoar:https://opendoar.ac.uk/repository/71602025-05-28T14:42:16.639859Repositórios Científicos de Acesso Aberto de Portugal (RCAAP) - FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologiafalse
dc.title.none.fl_str_mv Multiscale modeling of composite structure-property relations : application to electron transport in carbon nanotube reinforced polymer nanocomposites
title Multiscale modeling of composite structure-property relations : application to electron transport in carbon nanotube reinforced polymer nanocomposites
spellingShingle Multiscale modeling of composite structure-property relations : application to electron transport in carbon nanotube reinforced polymer nanocomposites
Pyrlin, Sergey
title_short Multiscale modeling of composite structure-property relations : application to electron transport in carbon nanotube reinforced polymer nanocomposites
title_full Multiscale modeling of composite structure-property relations : application to electron transport in carbon nanotube reinforced polymer nanocomposites
title_fullStr Multiscale modeling of composite structure-property relations : application to electron transport in carbon nanotube reinforced polymer nanocomposites
title_full_unstemmed Multiscale modeling of composite structure-property relations : application to electron transport in carbon nanotube reinforced polymer nanocomposites
title_sort Multiscale modeling of composite structure-property relations : application to electron transport in carbon nanotube reinforced polymer nanocomposites
author Pyrlin, Sergey
author_facet Pyrlin, Sergey
Ramos, Marta M. D.
author_role author
author2 Ramos, Marta M. D.
author2_role author
dc.contributor.none.fl_str_mv Universidade do Minho
dc.contributor.author.fl_str_mv Pyrlin, Sergey
Ramos, Marta M. D.
description Apresentação efetuada no European Congress and Exhibition on Advanced Materials and Processes - EuroMat 2013, em Sevilha, Espanha, 2013
publishDate 2013
dc.date.none.fl_str_mv 2013-09-08
2013-09-08T00:00:00Z
dc.type.driver.fl_str_mv conference object
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/1822/26871
url http://hdl.handle.net/1822/26871
dc.language.iso.fl_str_mv eng
language eng
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dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
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dc.source.none.fl_str_mv reponame:Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
instname:FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
instacron:RCAAP
instname_str FCCN, serviços digitais da FCT – Fundação para a Ciência e a Tecnologia
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reponame_str Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
collection Repositórios Científicos de Acesso Aberto de Portugal (RCAAP)
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