Computational Design of Anticorrosion Properties of Novel, Low-Molecular Weight Schiff Bases
Due to the many economic consequences and technological problems caused by the corrosion process, its inhibition is one of the most important aspects of ongoing research. Computer methods, i.e., density functional theory (DFT) methods, are of great importance to the large-scale research being conduc...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-09-01
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| Series: | Materials |
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| Online Access: | https://www.mdpi.com/1996-1944/15/19/6725 |
| _version_ | 1797478419036897280 |
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| author | Szymon Malinowski |
| author_facet | Szymon Malinowski |
| author_sort | Szymon Malinowski |
| collection | DOAJ |
| description | Due to the many economic consequences and technological problems caused by the corrosion process, its inhibition is one of the most important aspects of ongoing research. Computer methods, i.e., density functional theory (DFT) methods, are of great importance to the large-scale research being conducted which allows the evaluation of the corrosion inhibition performance without conducting time-consuming, long-term and expensive experimental measurements. In this study, new corrosion inhibitors were designed in three corrosion environments on the basis of their HOMO and LUMO orbital energies—the energy difference between them and their dipole moment. In addition, their interactions with the Fe and Cu surface were modelled on the basis of the number of electrons transferred during the formation of the protective adsorption layer (ΔN) and the initial energy between inhibitor molecule and protected metal surface (Δψ). The obtained results indicate that, among the aliphatic investigated Schiff bases, the N-methylpropan-1-imine (N-MP(1)I) molecule would theoretically have the highest corrosion inhibition efficiency mainly due to its high E<sub>HOMO</sub> value, relatively low E<sub>LUMO</sub> value, high chemical reactivity and high polarity. |
| first_indexed | 2024-03-09T21:31:38Z |
| format | Article |
| id | doaj.art-9946ac6e1fcd4a64b57e0974391b2551 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-09T21:31:38Z |
| publishDate | 2022-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-9946ac6e1fcd4a64b57e0974391b25512023-11-23T20:55:43ZengMDPI AGMaterials1996-19442022-09-011519672510.3390/ma15196725Computational Design of Anticorrosion Properties of Novel, Low-Molecular Weight Schiff BasesSzymon Malinowski0Department of Construction Materials Engineering and Geoengineering, Faculty of Civil Engineering and Architecture, Lublin University of Technology, Nadbystrzycka 40, 20-618 Lublin, PolandDue to the many economic consequences and technological problems caused by the corrosion process, its inhibition is one of the most important aspects of ongoing research. Computer methods, i.e., density functional theory (DFT) methods, are of great importance to the large-scale research being conducted which allows the evaluation of the corrosion inhibition performance without conducting time-consuming, long-term and expensive experimental measurements. In this study, new corrosion inhibitors were designed in three corrosion environments on the basis of their HOMO and LUMO orbital energies—the energy difference between them and their dipole moment. In addition, their interactions with the Fe and Cu surface were modelled on the basis of the number of electrons transferred during the formation of the protective adsorption layer (ΔN) and the initial energy between inhibitor molecule and protected metal surface (Δψ). The obtained results indicate that, among the aliphatic investigated Schiff bases, the N-methylpropan-1-imine (N-MP(1)I) molecule would theoretically have the highest corrosion inhibition efficiency mainly due to its high E<sub>HOMO</sub> value, relatively low E<sub>LUMO</sub> value, high chemical reactivity and high polarity.https://www.mdpi.com/1996-1944/15/19/6725corrosionDensity Funtional Theory (DFT)Schiff baseselectron transferinteraction energycorrosion inhibitor |
| spellingShingle | Szymon Malinowski Computational Design of Anticorrosion Properties of Novel, Low-Molecular Weight Schiff Bases Materials corrosion Density Funtional Theory (DFT) Schiff bases electron transfer interaction energy corrosion inhibitor |
| title | Computational Design of Anticorrosion Properties of Novel, Low-Molecular Weight Schiff Bases |
| title_full | Computational Design of Anticorrosion Properties of Novel, Low-Molecular Weight Schiff Bases |
| title_fullStr | Computational Design of Anticorrosion Properties of Novel, Low-Molecular Weight Schiff Bases |
| title_full_unstemmed | Computational Design of Anticorrosion Properties of Novel, Low-Molecular Weight Schiff Bases |
| title_short | Computational Design of Anticorrosion Properties of Novel, Low-Molecular Weight Schiff Bases |
| title_sort | computational design of anticorrosion properties of novel low molecular weight schiff bases |
| topic | corrosion Density Funtional Theory (DFT) Schiff bases electron transfer interaction energy corrosion inhibitor |
| url | https://www.mdpi.com/1996-1944/15/19/6725 |
| work_keys_str_mv | AT szymonmalinowski computationaldesignofanticorrosionpropertiesofnovellowmolecularweightschiffbases |