Abstract

The thermodynamic characteristics of the reactions of the potassium salts of humic acids with IIA group metal cations were calculated using the PM6 quantum-chemical method. It was found that the interaction of the phenolate anions of humic acids with barium, beryllium, and calcium cations from their chloride solutions is thermodynamically allowed. Recommendations were given for the use of potassium humates as ion-exchange agents in order to reduce water hardness.

中文翻译：

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IIA族金属阳离子与腐殖酸相互作用的量子化学建模

摘要

利用PM6量子化学方法计算了腐植酸钾盐与IIA族金属阳离子反应的热力学特征。发现在热力学上允许腐殖酸的酚酸根阴离子与钡，铍和钙阳离子从它们的氯化物溶液中相互作用。建议使用腐植酸钾作为离子交换剂，以降低水的硬度。