Glycerol and malonic acid as corrosion inhibitors seen through the density functional theory perspective
Glycerol (G) is the major co-product in the transesterification process of biodiesel. As clean energy demand increases, the production of G also increases and new ways of re-using it are needed. In the last decade, some experimental studies claimed that G and its derivative, malonic acid (MA), could...
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ftdoajarticles:oai:doaj.org/article:109933b516564683bd14b2bcb346627d 2023-05-15T17:53:48+02:00 Glycerol and malonic acid as corrosion inhibitors seen through the density functional theory perspective Diaz-Ballote Luis Maldonado-Lopez Luis San-Pedro Liliana Hernández-Nuñez Emanuel Genesca Juan 2022-01-01T00:00:00Z https://doi.org/10.2298/JSC211201012D https://doaj.org/article/109933b516564683bd14b2bcb346627d EN eng Serbian Chemical Society http://www.doiserbia.nb.rs/img/doi/0352-5139/2022/0352-51392200012D.pdf https://doaj.org/toc/0352-5139 https://doaj.org/toc/1820-7421 0352-5139 1820-7421 doi:10.2298/JSC211201012D https://doaj.org/article/109933b516564683bd14b2bcb346627d Journal of the Serbian Chemical Society, Vol 87, Iss 7-8, Pp 845-856 (2022) reactivity dft fukui functions orca software global descriptors anticorrosive method computational chemistry Chemistry QD1-999 article 2022 ftdoajarticles https://doi.org/10.2298/JSC211201012D 2022-12-31T00:19:31Z Glycerol (G) is the major co-product in the transesterification process of biodiesel. As clean energy demand increases, the production of G also increases and new ways of re-using it are needed. In the last decade, some experimental studies claimed that G and its derivative, malonic acid (MA), could be used as corrosion inhibitors. Yet, presently, there is little evidence of it and more studies are needed to confirm that G and MA could have a good performance in metal protection. The present work aims to study the reactivity of G and MA, since reactivity and inhibition are intimately linked. The density functional theory (DFT) at the B3YLP/6-31G** level of theory was used to study the reactivity of both molecules. The global and local quantum parameters derived were used to assess the reactivity of both molecules. Analysis of the calculated reactivity descriptors suggest that G and MA should exhibit an acceptable corrosion efficiency, but MA showed have a greater potential as a corrosion inhibitor. Article in Journal/Newspaper Orca Directory of Open Access Journals: DOAJ Articles Journal of the Serbian Chemical Society 87 7-8 845 856 |
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Open Polar |
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Directory of Open Access Journals: DOAJ Articles |
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ftdoajarticles |
language |
English |
topic |
reactivity dft fukui functions orca software global descriptors anticorrosive method computational chemistry Chemistry QD1-999 |
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reactivity dft fukui functions orca software global descriptors anticorrosive method computational chemistry Chemistry QD1-999 Diaz-Ballote Luis Maldonado-Lopez Luis San-Pedro Liliana Hernández-Nuñez Emanuel Genesca Juan Glycerol and malonic acid as corrosion inhibitors seen through the density functional theory perspective |
topic_facet |
reactivity dft fukui functions orca software global descriptors anticorrosive method computational chemistry Chemistry QD1-999 |
description |
Glycerol (G) is the major co-product in the transesterification process of biodiesel. As clean energy demand increases, the production of G also increases and new ways of re-using it are needed. In the last decade, some experimental studies claimed that G and its derivative, malonic acid (MA), could be used as corrosion inhibitors. Yet, presently, there is little evidence of it and more studies are needed to confirm that G and MA could have a good performance in metal protection. The present work aims to study the reactivity of G and MA, since reactivity and inhibition are intimately linked. The density functional theory (DFT) at the B3YLP/6-31G** level of theory was used to study the reactivity of both molecules. The global and local quantum parameters derived were used to assess the reactivity of both molecules. Analysis of the calculated reactivity descriptors suggest that G and MA should exhibit an acceptable corrosion efficiency, but MA showed have a greater potential as a corrosion inhibitor. |
format |
Article in Journal/Newspaper |
author |
Diaz-Ballote Luis Maldonado-Lopez Luis San-Pedro Liliana Hernández-Nuñez Emanuel Genesca Juan |
author_facet |
Diaz-Ballote Luis Maldonado-Lopez Luis San-Pedro Liliana Hernández-Nuñez Emanuel Genesca Juan |
author_sort |
Diaz-Ballote Luis |
title |
Glycerol and malonic acid as corrosion inhibitors seen through the density functional theory perspective |
title_short |
Glycerol and malonic acid as corrosion inhibitors seen through the density functional theory perspective |
title_full |
Glycerol and malonic acid as corrosion inhibitors seen through the density functional theory perspective |
title_fullStr |
Glycerol and malonic acid as corrosion inhibitors seen through the density functional theory perspective |
title_full_unstemmed |
Glycerol and malonic acid as corrosion inhibitors seen through the density functional theory perspective |
title_sort |
glycerol and malonic acid as corrosion inhibitors seen through the density functional theory perspective |
publisher |
Serbian Chemical Society |
publishDate |
2022 |
url |
https://doi.org/10.2298/JSC211201012D https://doaj.org/article/109933b516564683bd14b2bcb346627d |
genre |
Orca |
genre_facet |
Orca |
op_source |
Journal of the Serbian Chemical Society, Vol 87, Iss 7-8, Pp 845-856 (2022) |
op_relation |
http://www.doiserbia.nb.rs/img/doi/0352-5139/2022/0352-51392200012D.pdf https://doaj.org/toc/0352-5139 https://doaj.org/toc/1820-7421 0352-5139 1820-7421 doi:10.2298/JSC211201012D https://doaj.org/article/109933b516564683bd14b2bcb346627d |
op_doi |
https://doi.org/10.2298/JSC211201012D |
container_title |
Journal of the Serbian Chemical Society |
container_volume |
87 |
container_issue |
7-8 |
container_start_page |
845 |
op_container_end_page |
856 |
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1766161511107002368 |