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Quantum-Chemical Modeling of the Interactions of IIA Group Metal Cations with Humic Acids

机译:腐殖酸IIA组金属阳离子相互作用的量子化学造型

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摘要

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.
机译:使用PM6量子化学方法计算腐殖酸钾盐盐的反应的热力学特征。结果发现,热力学允许热扫描与氯化物溶液中酚酸与钡,铍和钙阳离子的酚醛酸的相互作用。给出了使用潮钾作为离子交换剂的建议,以降低水硬度。

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