The Molecular Design of a Macrocycle Descaling Agent Based on Azacrown and the Mechanism of Barium Sulfate Scale Removal.

IF 4.2 2区化学 Q2 BIOCHEMISTRY & MOLECULAR BIOLOGY

Molecules Pub Date : 2024-10-31 DOI:10.3390/molecules29215167

Da Wu, Dexin Liu, Minghua Shi, Jiaqiang Wang, Han Zhao, Yeliang Dong

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引用次数: 0

Abstract

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.

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基于 Azacrown 的大循环除垢剂的分子设计及硫酸钡除垢机理。

在各种工业流程中，硫酸钡垢的形成是一个长期存在的严峻挑战。为了有效缓解这一问题，本研究提出开发一种创新的偶氮皇冠醚基大循环除垢剂。利用密度泛函理论，对不同硫酸钡晶面的表面能进行了深入分析，并详细研究了官能团在（001）表面的吸附特性。为了确定冠醚框架中氮原子和氧原子的变化如何影响其对钡离子的吸附亲和力，还进行了进一步的全面研究。此外，还进行了详细分析，以阐明冠醚与吡啶羧酸侧链和硫酸钡之间的分子相互作用。新开发的脱钙大循环除垢剂具有优异的吸附性能，对钡离子的吸附能比传统的 DTPA 除垢剂高出约 -4.1512 ev。这一明显改善主要归功于静电力在大环除垢剂与钡离子配位过程中的关键作用，其静电位值达到 -143.37 kcal/mol。这一发现不仅为清除硫酸钡垢引入了一种新方法，而且凸显了大环化学在工业应用中的巨大潜力。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Molecules 化学-有机化学

CiteScore

7.40

自引率

8.70%

发文量

7524

审稿时长

1.4 months

期刊介绍： Molecules (ISSN 1420-3049, CODEN: MOLEFW) is an open access journal of synthetic organic chemistry and natural product chemistry. All articles are peer-reviewed and published continously upon acceptance. Molecules is published by MDPI, Basel, Switzerland. Our aim is to encourage chemists to publish as much as possible their experimental detail, particularly synthetic procedures and characterization information. There is no restriction on the length of the experimental section. In addition, availability of compound samples is published and considered as important information. Authors are encouraged to register or deposit their chemical samples through the non-profit international organization Molecular Diversity Preservation International (MDPI). Molecules has been launched in 1996 to preserve and exploit molecular diversity of both, chemical information and chemical substances.