The Molecular Design of a Macrocycle Descaling Agent Based on Azacrown and the Mechanism of Barium Sulfate Scale Removal
The formation of barium sulfate scale is a persistent and formidable challenge across various industrial processes. In order to effectively mitigate this problem, this study proposed the development of an innovative azacrown ether-based macrocycle descaling agent. Using density functional theory, an...
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| Format: | Article |
| Language: | English |
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MDPI AG
2024-10-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/29/21/5167 |
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| author | Da Wu Dexin Liu Minghua Shi Jiaqiang Wang Han Zhao Yeliang Dong |
| author_facet | Da Wu Dexin Liu Minghua Shi Jiaqiang Wang Han Zhao Yeliang Dong |
| author_sort | Da Wu |
| collection | DOAJ |
| description | The formation of barium sulfate scale is a persistent and formidable challenge across various industrial processes. In order to effectively mitigate this problem, this study proposed the development of an innovative azacrown ether-based macrocycle descaling agent. Using density functional theory, an in-depth analysis of the surface energy of different barium sulfate crystal facets was carried out, together with a detailed investigation into the adsorption properties of the functional groups on the (001) surface. A further comprehensive investigation was carried out to determine how changes in the nitrogen and oxygen atoms in the crown ether framework influence its adsorption affinity to barium ions. In addition, a detailed analysis was carried out to elucidate the molecular interactions between crown ethers with pyridine carboxylic acid side chains and barium sulfate. The newly developed decalcifying macrocycle descaling agent exhibited superior adsorption performance, achieving an adsorption energy for barium ions approximately −4.1512 ev higher than that of conventional DTPA decalcifiers. This remarkable improvement is mainly attributed to the pivotal role of electrostatic forces in the coordination process between the macrocycle descaling agent and barium ions, with an electrostatic potential value reaching −143.37 kcal/mol. This discovery not only introduces a novel approach to the removal of barium sulfate scale but also highlights the significant potential of macrocycle chemistry in industrial applications. |
| format | Article |
| id | doaj-art-86c6c33d82df439db7a2902a5985c280 |
| institution | DOAJ |
| issn | 1420-3049 |
| language | English |
| publishDate | 2024-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj-art-86c6c33d82df439db7a2902a5985c2802025-08-20T02:49:55ZengMDPI AGMolecules1420-30492024-10-012921516710.3390/molecules29215167The Molecular Design of a Macrocycle Descaling Agent Based on Azacrown and the Mechanism of Barium Sulfate Scale RemovalDa Wu0Dexin Liu1Minghua Shi2Jiaqiang Wang3Han Zhao4Yeliang Dong5State Key Laboratory of Deep Oil and Gas, China University of Petroleum (East China), Qingdao 266580, ChinaState Key Laboratory of Deep Oil and Gas, China University of Petroleum (East China), Qingdao 266580, ChinaState Key Laboratory of Deep Oil and Gas, China University of Petroleum (East China), Qingdao 266580, ChinaState Key Laboratory of Deep Oil and Gas, China University of Petroleum (East China), Qingdao 266580, ChinaState Key Laboratory of Deep Oil and Gas, China University of Petroleum (East China), Qingdao 266580, ChinaState Key Laboratory of Deep Oil and Gas, China University of Petroleum (East China), Qingdao 266580, ChinaThe formation of barium sulfate scale is a persistent and formidable challenge across various industrial processes. In order to effectively mitigate this problem, this study proposed the development of an innovative azacrown ether-based macrocycle descaling agent. Using density functional theory, an in-depth analysis of the surface energy of different barium sulfate crystal facets was carried out, together with a detailed investigation into the adsorption properties of the functional groups on the (001) surface. A further comprehensive investigation was carried out to determine how changes in the nitrogen and oxygen atoms in the crown ether framework influence its adsorption affinity to barium ions. In addition, a detailed analysis was carried out to elucidate the molecular interactions between crown ethers with pyridine carboxylic acid side chains and barium sulfate. The newly developed decalcifying macrocycle descaling agent exhibited superior adsorption performance, achieving an adsorption energy for barium ions approximately −4.1512 ev higher than that of conventional DTPA decalcifiers. This remarkable improvement is mainly attributed to the pivotal role of electrostatic forces in the coordination process between the macrocycle descaling agent and barium ions, with an electrostatic potential value reaching −143.37 kcal/mol. This discovery not only introduces a novel approach to the removal of barium sulfate scale but also highlights the significant potential of macrocycle chemistry in industrial applications.https://www.mdpi.com/1420-3049/29/21/5167density functional theoryadsorption energymacrocyclebarium sulfate |
| spellingShingle | Da Wu Dexin Liu Minghua Shi Jiaqiang Wang Han Zhao Yeliang Dong The Molecular Design of a Macrocycle Descaling Agent Based on Azacrown and the Mechanism of Barium Sulfate Scale Removal Molecules density functional theory adsorption energy macrocycle barium sulfate |
| title | The Molecular Design of a Macrocycle Descaling Agent Based on Azacrown and the Mechanism of Barium Sulfate Scale Removal |
| title_full | The Molecular Design of a Macrocycle Descaling Agent Based on Azacrown and the Mechanism of Barium Sulfate Scale Removal |
| title_fullStr | The Molecular Design of a Macrocycle Descaling Agent Based on Azacrown and the Mechanism of Barium Sulfate Scale Removal |
| title_full_unstemmed | The Molecular Design of a Macrocycle Descaling Agent Based on Azacrown and the Mechanism of Barium Sulfate Scale Removal |
| title_short | The Molecular Design of a Macrocycle Descaling Agent Based on Azacrown and the Mechanism of Barium Sulfate Scale Removal |
| title_sort | molecular design of a macrocycle descaling agent based on azacrown and the mechanism of barium sulfate scale removal |
| topic | density functional theory adsorption energy macrocycle barium sulfate |
| url | https://www.mdpi.com/1420-3049/29/21/5167 |
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