Comparative Study of the Biphasic Behavior of Cyanex301 and Its Two Analogs by Molecular Dynamics Simulations,Advanced Theory and Simulations

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Comparative Study of the Biphasic Behavior of Cyanex301 and Its Two Analogs by Molecular Dynamics Simulations
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2020-02-16 , DOI: 10.1002/adts.201900242
Qin Wang _{1,

2} , Miaoren Xia ₂ , Ziyi Liu ₂ , Yu‐Fei Song ₁ , Zhifang Chai _{2,

3} , Dongqi Wang ₂

Affiliation

Cyanex301 is considered as an important extractant in liquid–liquid extraction, while its dynamics in condensed phase remains unclear. By means of molecular dynamics simulations, the biphasic behavior of Cyanex301 in water–toluene binary solvents is addressed and compared to that of its two analogs, Cyanex272 and Cyanex302. The simulations shows that deprotonated ligands retard the de‐mixing of the binary solvents compared to their neutral counterparts, but display higher surface activity, and assemble in a more orderly manner at the interface. Increasing their concentrations results in the formation of microtubule‐like structures to maximize their contact with aqueous phase, which is not observed for their native states. The presence of counterion Na⁺ “salts out” ligands and enhances their distribution at the interface. This work complements experimental studies of the ligands with details of their conformations and distributions at the molecular level, and is expected to contribute to the extensive development of their applications in hydrometallurgy.

中文翻译：

Cyanex301及其两个类似物两相行为的分子动力学模拟比较研究

Cyanex301被认为是液-液萃取中的重要萃取剂，但其在冷凝相中的动力学仍不清楚。通过分子动力学模拟，研究了Cyanex301在水-甲苯二元溶剂中的双相行为，并将其与两个类似物Cyanex272和Cyanex302的相比较。模拟表明，与中性对应物相比，去质子化的配体可延迟二元溶剂的分解，但显示出更高的表面活性，并在界面处以更有序的方式组装。增加它们的浓度会导致形成微管状结构，以最大程度地使其与水相接触，这在它们的天然状态中并未观察到。Na ⁺抗衡离子的存在“盐析”配体并增强其在界面上的分布。这项工作对配体的实验研究进行了补充，并详细介绍了它们在分子水平上的构象和分布，并有望为它们在湿法冶金中的广泛应用做出贡献。

更新日期：2020-03-04

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