CHLORDECONE ADSORPTION ON FUNCTIONALIZED ACTIVATED CARBONS: COMPUTATIONAL CHEMISTRY AS A TOOL FOR UNDERSTANDING THE ADSORPTION PROCESS

Detalhes bibliográficos
Autor(a) principal: Melchor-Rodríguez,Kenia
Data de Publicação: 2021
Outros Autores: Gaspard,Sarra, Jáuregui-Haza,Ulises Javier
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Química Nova (Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422021000200172
Resumo: Chlordecone (CLD) has been used as a pesticide for a long time to control the proliferation of various insects in tropical countries like the French West Indies. CLD was included in 2009 in the list of persistent organic pollutants (POPs) by the Stockholm Convention, prohibiting its production and use worldwide. Thus, its removal from water and soils is a sanitary emergency. With the purpose of limiting impregnation of the population by chlordecone in Martinique and Guadeloupe, since 1999 production and drinking water purification installations have been equipped with activated carbon filters without much knowledge on the adsorption mechanism of these pollutants on activated carbons (AC) surface. This article reviews the available information about how functionalized activated carbons can be used for improving the decontamination of polluted with CLD waters. The recent computational investigations about the CLD interactions with functionalized AC by molecular modeling are well-reviewed, considering geometrical and energetic features with the purpose of better understand the adsorption process. Finally, some aspects, trends, and perspectives on using computational tools for understanding the adsorption of CLD on AC and designing more efficient AC are also discussed.
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spelling CHLORDECONE ADSORPTION ON FUNCTIONALIZED ACTIVATED CARBONS: COMPUTATIONAL CHEMISTRY AS A TOOL FOR UNDERSTANDING THE ADSORPTION PROCESSadsorptionactivated carbonspesticideschlordeconecomputational chemistryChlordecone (CLD) has been used as a pesticide for a long time to control the proliferation of various insects in tropical countries like the French West Indies. CLD was included in 2009 in the list of persistent organic pollutants (POPs) by the Stockholm Convention, prohibiting its production and use worldwide. Thus, its removal from water and soils is a sanitary emergency. With the purpose of limiting impregnation of the population by chlordecone in Martinique and Guadeloupe, since 1999 production and drinking water purification installations have been equipped with activated carbon filters without much knowledge on the adsorption mechanism of these pollutants on activated carbons (AC) surface. This article reviews the available information about how functionalized activated carbons can be used for improving the decontamination of polluted with CLD waters. The recent computational investigations about the CLD interactions with functionalized AC by molecular modeling are well-reviewed, considering geometrical and energetic features with the purpose of better understand the adsorption process. Finally, some aspects, trends, and perspectives on using computational tools for understanding the adsorption of CLD on AC and designing more efficient AC are also discussed.Sociedade Brasileira de Química2021-02-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422021000200172Química Nova v.44 n.2 2021reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.21577/0100-4042.20170666info:eu-repo/semantics/openAccessMelchor-Rodríguez,KeniaGaspard,SarraJáuregui-Haza,Ulises Javiereng2021-05-05T00:00:00Zoai:scielo:S0100-40422021000200172Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2021-05-05T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false
dc.title.none.fl_str_mv CHLORDECONE ADSORPTION ON FUNCTIONALIZED ACTIVATED CARBONS: COMPUTATIONAL CHEMISTRY AS A TOOL FOR UNDERSTANDING THE ADSORPTION PROCESS
title CHLORDECONE ADSORPTION ON FUNCTIONALIZED ACTIVATED CARBONS: COMPUTATIONAL CHEMISTRY AS A TOOL FOR UNDERSTANDING THE ADSORPTION PROCESS
spellingShingle CHLORDECONE ADSORPTION ON FUNCTIONALIZED ACTIVATED CARBONS: COMPUTATIONAL CHEMISTRY AS A TOOL FOR UNDERSTANDING THE ADSORPTION PROCESS
Melchor-Rodríguez,Kenia
adsorption
activated carbons
pesticides
chlordecone
computational chemistry
title_short CHLORDECONE ADSORPTION ON FUNCTIONALIZED ACTIVATED CARBONS: COMPUTATIONAL CHEMISTRY AS A TOOL FOR UNDERSTANDING THE ADSORPTION PROCESS
title_full CHLORDECONE ADSORPTION ON FUNCTIONALIZED ACTIVATED CARBONS: COMPUTATIONAL CHEMISTRY AS A TOOL FOR UNDERSTANDING THE ADSORPTION PROCESS
title_fullStr CHLORDECONE ADSORPTION ON FUNCTIONALIZED ACTIVATED CARBONS: COMPUTATIONAL CHEMISTRY AS A TOOL FOR UNDERSTANDING THE ADSORPTION PROCESS
title_full_unstemmed CHLORDECONE ADSORPTION ON FUNCTIONALIZED ACTIVATED CARBONS: COMPUTATIONAL CHEMISTRY AS A TOOL FOR UNDERSTANDING THE ADSORPTION PROCESS
title_sort CHLORDECONE ADSORPTION ON FUNCTIONALIZED ACTIVATED CARBONS: COMPUTATIONAL CHEMISTRY AS A TOOL FOR UNDERSTANDING THE ADSORPTION PROCESS
author Melchor-Rodríguez,Kenia
author_facet Melchor-Rodríguez,Kenia
Gaspard,Sarra
Jáuregui-Haza,Ulises Javier
author_role author
author2 Gaspard,Sarra
Jáuregui-Haza,Ulises Javier
author2_role author
author
dc.contributor.author.fl_str_mv Melchor-Rodríguez,Kenia
Gaspard,Sarra
Jáuregui-Haza,Ulises Javier
dc.subject.por.fl_str_mv adsorption
activated carbons
pesticides
chlordecone
computational chemistry
topic adsorption
activated carbons
pesticides
chlordecone
computational chemistry
description Chlordecone (CLD) has been used as a pesticide for a long time to control the proliferation of various insects in tropical countries like the French West Indies. CLD was included in 2009 in the list of persistent organic pollutants (POPs) by the Stockholm Convention, prohibiting its production and use worldwide. Thus, its removal from water and soils is a sanitary emergency. With the purpose of limiting impregnation of the population by chlordecone in Martinique and Guadeloupe, since 1999 production and drinking water purification installations have been equipped with activated carbon filters without much knowledge on the adsorption mechanism of these pollutants on activated carbons (AC) surface. This article reviews the available information about how functionalized activated carbons can be used for improving the decontamination of polluted with CLD waters. The recent computational investigations about the CLD interactions with functionalized AC by molecular modeling are well-reviewed, considering geometrical and energetic features with the purpose of better understand the adsorption process. Finally, some aspects, trends, and perspectives on using computational tools for understanding the adsorption of CLD on AC and designing more efficient AC are also discussed.
publishDate 2021
dc.date.none.fl_str_mv 2021-02-01
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=S0100-40422021000200172
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422021000200172
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.21577/0100-4042.20170666
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.44 n.2 2021
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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