Molecular dynamics studies of amylose plasticized with Brazilian Cerrado oils: part I
Autor(a) principal: | |
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Data de Publicação: | 2018 |
Outros Autores: | , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Polímeros (São Carlos. Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-14282018000300266 |
Resumo: | Abstract Biodegradable polymers have become part of the realm of polymer science with specially when associated to renewable sources. Unraveling the plasticizer effect of natural occurring fatty acids in the Brazilian Cerrado on amylose oligomers was aimed in this work in an aqueous environment. Since the interactions within a material are of extreme importance to its molecular behavior, the main focus was directed to the molecular interactions whether intra or intermolecular type. Molecular Mechanics and Dynamics were carried out to shed light on this issue. The simulation results suggest the fatty acids could perform as efficient plasticizers for more complex polysaccharides such as starch. It also highlights the importance the solvation on the system stabilization, thus contributing to a clearer understanding of the chemical interactions role on plasticization. Our results provide a basis for simulating more complex systems such as a clay-mineral which will culminate in the parameterization for mesoscale studies. |
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Molecular dynamics studies of amylose plasticized with Brazilian Cerrado oils: part IamyloseCerrado oilsmolecular mechanics and dynamicsplasticizationpolymer consistent force fieldAbstract Biodegradable polymers have become part of the realm of polymer science with specially when associated to renewable sources. Unraveling the plasticizer effect of natural occurring fatty acids in the Brazilian Cerrado on amylose oligomers was aimed in this work in an aqueous environment. Since the interactions within a material are of extreme importance to its molecular behavior, the main focus was directed to the molecular interactions whether intra or intermolecular type. Molecular Mechanics and Dynamics were carried out to shed light on this issue. The simulation results suggest the fatty acids could perform as efficient plasticizers for more complex polysaccharides such as starch. It also highlights the importance the solvation on the system stabilization, thus contributing to a clearer understanding of the chemical interactions role on plasticization. Our results provide a basis for simulating more complex systems such as a clay-mineral which will culminate in the parameterization for mesoscale studies.Associação Brasileira de Polímeros2018-09-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-14282018000300266Polímeros v.28 n.3 2018reponame:Polímeros (São Carlos. Online)instname:Associação Brasileira de Polímeros (ABPol)instacron:ABPO10.1590/0104-1428.09917info:eu-repo/semantics/openAccessSilva,Felipe Azevedo RiosSales,Maria José AraújoPaterno,Leonardo GiordanoGhoul,MohamedChebil,LatifaMaia,Elaine Roseeng2018-08-03T00:00:00Zoai:scielo:S0104-14282018000300266Revistahttp://www.scielo.br/pohttps://old.scielo.br/oai/scielo-oai.php||revista@abpol.org.br1678-51690104-1428opendoar:2018-08-03T00:00Polímeros (São Carlos. Online) - Associação Brasileira de Polímeros (ABPol)false |
dc.title.none.fl_str_mv |
Molecular dynamics studies of amylose plasticized with Brazilian Cerrado oils: part I |
title |
Molecular dynamics studies of amylose plasticized with Brazilian Cerrado oils: part I |
spellingShingle |
Molecular dynamics studies of amylose plasticized with Brazilian Cerrado oils: part I Silva,Felipe Azevedo Rios amylose Cerrado oils molecular mechanics and dynamics plasticization polymer consistent force field |
title_short |
Molecular dynamics studies of amylose plasticized with Brazilian Cerrado oils: part I |
title_full |
Molecular dynamics studies of amylose plasticized with Brazilian Cerrado oils: part I |
title_fullStr |
Molecular dynamics studies of amylose plasticized with Brazilian Cerrado oils: part I |
title_full_unstemmed |
Molecular dynamics studies of amylose plasticized with Brazilian Cerrado oils: part I |
title_sort |
Molecular dynamics studies of amylose plasticized with Brazilian Cerrado oils: part I |
author |
Silva,Felipe Azevedo Rios |
author_facet |
Silva,Felipe Azevedo Rios Sales,Maria José Araújo Paterno,Leonardo Giordano Ghoul,Mohamed Chebil,Latifa Maia,Elaine Rose |
author_role |
author |
author2 |
Sales,Maria José Araújo Paterno,Leonardo Giordano Ghoul,Mohamed Chebil,Latifa Maia,Elaine Rose |
author2_role |
author author author author author |
dc.contributor.author.fl_str_mv |
Silva,Felipe Azevedo Rios Sales,Maria José Araújo Paterno,Leonardo Giordano Ghoul,Mohamed Chebil,Latifa Maia,Elaine Rose |
dc.subject.por.fl_str_mv |
amylose Cerrado oils molecular mechanics and dynamics plasticization polymer consistent force field |
topic |
amylose Cerrado oils molecular mechanics and dynamics plasticization polymer consistent force field |
description |
Abstract Biodegradable polymers have become part of the realm of polymer science with specially when associated to renewable sources. Unraveling the plasticizer effect of natural occurring fatty acids in the Brazilian Cerrado on amylose oligomers was aimed in this work in an aqueous environment. Since the interactions within a material are of extreme importance to its molecular behavior, the main focus was directed to the molecular interactions whether intra or intermolecular type. Molecular Mechanics and Dynamics were carried out to shed light on this issue. The simulation results suggest the fatty acids could perform as efficient plasticizers for more complex polysaccharides such as starch. It also highlights the importance the solvation on the system stabilization, thus contributing to a clearer understanding of the chemical interactions role on plasticization. Our results provide a basis for simulating more complex systems such as a clay-mineral which will culminate in the parameterization for mesoscale studies. |
publishDate |
2018 |
dc.date.none.fl_str_mv |
2018-09-01 |
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=S0104-14282018000300266 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-14282018000300266 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
10.1590/0104-1428.09917 |
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 |
Associação Brasileira de Polímeros |
publisher.none.fl_str_mv |
Associação Brasileira de Polímeros |
dc.source.none.fl_str_mv |
Polímeros v.28 n.3 2018 reponame:Polímeros (São Carlos. Online) instname:Associação Brasileira de Polímeros (ABPol) instacron:ABPO |
instname_str |
Associação Brasileira de Polímeros (ABPol) |
instacron_str |
ABPO |
institution |
ABPO |
reponame_str |
Polímeros (São Carlos. Online) |
collection |
Polímeros (São Carlos. Online) |
repository.name.fl_str_mv |
Polímeros (São Carlos. Online) - Associação Brasileira de Polímeros (ABPol) |
repository.mail.fl_str_mv |
||revista@abpol.org.br |
_version_ |
1754212590557331456 |