Density functional theory study with and without COSMO of H2 SO4 reactions in an aqueous environment for metal extraction,Journal of Computational Chemistry

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Density functional theory study with and without COSMO of H2 SO4 reactions in an aqueous environment for metal extraction
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2018-12-03 , DOI: 10.1002/jcc.25744
Maria Johanna Ungerer ₁ , Cornelia Gertina Catharina Elizabet van Sittert ₁ , Derik Johannes van der Westhuizen ₁ , Henning Manfred Krieg ₁

Affiliation

In a recent study investigating the suitability of solvent extraction (SX) for the separation of Ta and Nb, it was shown that speciation data would be required to help explain the data obtained. As traditional speciation techniques cannot be readily applied for Ta and Nb, it was decided to determine the suitability of molecular modeling for this purpose. During the SX experiments the aqueous phase consisted of sulfuric acid (H2SO4), water, and metal species.

中文翻译：

使用和不使用 COSMO 在水性环境中进行金属萃取的 H2 SO4 反应的密度泛函理论研究

在最近的一项调查溶剂萃取 (SX) 分离 Ta 和 Nb 的适用性的研究中，表明需要形态数据来帮助解释所获得的数据。由于传统的形态形成技术不能轻易应用于 Ta 和 Nb，因此决定确定分子建模为此目的的适用性。在 SX 实验中，水相由硫酸 (H2SO4)、水和金属物质组成。

更新日期：2018-12-03

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