Corrosion Inhibition Activity of an Expired Antibacterial Drug in Acidic Media amid Elucidate DFT and MD Simulations
Autor(a) principal: | |
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Data de Publicação: | 2018 |
Outros Autores: | , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://scielo.pt/scielo.php?script=sci_arttext&pid=S0872-19042018000300005 |
Resumo: | An expired drug with non-toxic characteristics has been evaluated as a corrosion inhibitor for mild steel alloy. The corrosion inhibition efficiency of the expired ethambutol drug in a 0.5 M HCl solution has been studied using weight loss, electrochemical impedance spectroscopy (EIS), electrochemical polarization, scanning electron microscopy (SEM) and molecular dynamics (MD) techniques. The results showed that the drug provides appreciable inhibition efficiency, more than 95% at the higher concentration, i.e., 1000 ppm. The Tafel polarization plots have shown that the expired drug acted as a mixed type inhibitor. Langmuir adsorption isotherm, along with physiochemical mode of interaction, has proved that the corrosion inhibition process accords with the isotherm. The outcomes obtained from all the experimental techniques and theoretically obtained information are in good correlation. MD simulations reveal that the studied compound adsorbs onto the surface of mild steel in the planar orientation. |
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Corrosion Inhibition Activity of an Expired Antibacterial Drug in Acidic Media amid Elucidate DFT and MD Simulationsdrugadsorptioncorrosionmolecular dynamicsAn expired drug with non-toxic characteristics has been evaluated as a corrosion inhibitor for mild steel alloy. The corrosion inhibition efficiency of the expired ethambutol drug in a 0.5 M HCl solution has been studied using weight loss, electrochemical impedance spectroscopy (EIS), electrochemical polarization, scanning electron microscopy (SEM) and molecular dynamics (MD) techniques. The results showed that the drug provides appreciable inhibition efficiency, more than 95% at the higher concentration, i.e., 1000 ppm. The Tafel polarization plots have shown that the expired drug acted as a mixed type inhibitor. Langmuir adsorption isotherm, along with physiochemical mode of interaction, has proved that the corrosion inhibition process accords with the isotherm. The outcomes obtained from all the experimental techniques and theoretically obtained information are in good correlation. MD simulations reveal that the studied compound adsorbs onto the surface of mild steel in the planar orientation.Sociedade Portuguesa de Electroquímica2018-05-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articletext/htmlhttp://scielo.pt/scielo.php?script=sci_arttext&pid=S0872-19042018000300005Portugaliae Electrochimica Acta v.36 n.3 2018reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAPenghttp://scielo.pt/scielo.php?script=sci_arttext&pid=S0872-19042018000300005Dahiya,ShefaliSaini,NishaDahiya,NaveenLgaz,HassaneSalghi,RachidJodeh,ShehdehLata,Sumaninfo:eu-repo/semantics/openAccess2024-02-06T17:07:27Zoai:scielo:S0872-19042018000300005Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-20T02:20:21.356016Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Corrosion Inhibition Activity of an Expired Antibacterial Drug in Acidic Media amid Elucidate DFT and MD Simulations |
title |
Corrosion Inhibition Activity of an Expired Antibacterial Drug in Acidic Media amid Elucidate DFT and MD Simulations |
spellingShingle |
Corrosion Inhibition Activity of an Expired Antibacterial Drug in Acidic Media amid Elucidate DFT and MD Simulations Dahiya,Shefali drug adsorption corrosion molecular dynamics |
title_short |
Corrosion Inhibition Activity of an Expired Antibacterial Drug in Acidic Media amid Elucidate DFT and MD Simulations |
title_full |
Corrosion Inhibition Activity of an Expired Antibacterial Drug in Acidic Media amid Elucidate DFT and MD Simulations |
title_fullStr |
Corrosion Inhibition Activity of an Expired Antibacterial Drug in Acidic Media amid Elucidate DFT and MD Simulations |
title_full_unstemmed |
Corrosion Inhibition Activity of an Expired Antibacterial Drug in Acidic Media amid Elucidate DFT and MD Simulations |
title_sort |
Corrosion Inhibition Activity of an Expired Antibacterial Drug in Acidic Media amid Elucidate DFT and MD Simulations |
author |
Dahiya,Shefali |
author_facet |
Dahiya,Shefali Saini,Nisha Dahiya,Naveen Lgaz,Hassane Salghi,Rachid Jodeh,Shehdeh Lata,Suman |
author_role |
author |
author2 |
Saini,Nisha Dahiya,Naveen Lgaz,Hassane Salghi,Rachid Jodeh,Shehdeh Lata,Suman |
author2_role |
author author author author author author |
dc.contributor.author.fl_str_mv |
Dahiya,Shefali Saini,Nisha Dahiya,Naveen Lgaz,Hassane Salghi,Rachid Jodeh,Shehdeh Lata,Suman |
dc.subject.por.fl_str_mv |
drug adsorption corrosion molecular dynamics |
topic |
drug adsorption corrosion molecular dynamics |
description |
An expired drug with non-toxic characteristics has been evaluated as a corrosion inhibitor for mild steel alloy. The corrosion inhibition efficiency of the expired ethambutol drug in a 0.5 M HCl solution has been studied using weight loss, electrochemical impedance spectroscopy (EIS), electrochemical polarization, scanning electron microscopy (SEM) and molecular dynamics (MD) techniques. The results showed that the drug provides appreciable inhibition efficiency, more than 95% at the higher concentration, i.e., 1000 ppm. The Tafel polarization plots have shown that the expired drug acted as a mixed type inhibitor. Langmuir adsorption isotherm, along with physiochemical mode of interaction, has proved that the corrosion inhibition process accords with the isotherm. The outcomes obtained from all the experimental techniques and theoretically obtained information are in good correlation. MD simulations reveal that the studied compound adsorbs onto the surface of mild steel in the planar orientation. |
publishDate |
2018 |
dc.date.none.fl_str_mv |
2018-05-01 |
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://scielo.pt/scielo.php?script=sci_arttext&pid=S0872-19042018000300005 |
url |
http://scielo.pt/scielo.php?script=sci_arttext&pid=S0872-19042018000300005 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
http://scielo.pt/scielo.php?script=sci_arttext&pid=S0872-19042018000300005 |
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 Portuguesa de Electroquímica |
publisher.none.fl_str_mv |
Sociedade Portuguesa de Electroquímica |
dc.source.none.fl_str_mv |
Portugaliae Electrochimica Acta v.36 n.3 2018 reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
instname_str |
Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
instacron_str |
RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
repository.mail.fl_str_mv |
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1799137291589910528 |