Microscopic Behaviors of Tri-n-Butyl Phosphate, n-Dodecane, and Their Mixtures at Air/Liquid and Liquid/Liquid Interfaces: An AMBER Polarizable Force Field Study,The Journal of Physical Chemistry B

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Microscopic Behaviors of Tri-n-Butyl Phosphate, n-Dodecane, and Their Mixtures at Air/Liquid and Liquid/Liquid Interfaces: An AMBER Polarizable Force Field Study
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2019-01-10 , DOI: 10.1021/acs.jpcb.8b08078
Quynh N. Vo , Liem X. Dang ₁ , Hung D. Nguyen , Mikael Nilsson

Affiliation

In solvent extraction processes for recovering metal ions from used nuclear fuel, as well as other industrial applications, a better understanding of the metal complex phase transfer phenomenon would greatly aid ligand design and process optimization. We have approached this challenge by utilizing the classical molecular dynamics simulations technique to gain visual appreciation of the vapor/liquid and liquid/liquid interface between tri-n-butyl phosphate (TBP) and n-dodecane with air and water. In this study, we successfully reparameterized polarizable force fields for TBP and n-dodecane that accurately reproduced several of their thermophysical properties such as density, heat of vaporization, and dipole moment. Our models were able to predict the surface and interfacial tension of different systems when compared to experimental results that were also performed by us. Through this study, we gained atomistic understanding of the behaviors of TBP and n-dodecane at the interface against air and water, useful in further computational studies of such systems. Finally, our studies indicate that the initial configuration of a simulation may have a large effect on the final result.

中文翻译：

三叔的微观行为ñ丁基磷酸盐，ñ -Dodecane，以及它们的混合物气/液和液/液界面：琥珀色极化力场分析

在从废旧核燃料中回收金属离子的溶剂萃取工艺以及其他工业应用中，对金属络合物相转移现象的更好理解将极大地帮助配体设计和工艺优化。我们已通过使用经典分子动力学模拟技术，以获得三-之间的气/液和液/液界面的视觉欣赏接近这一挑战Ñ丁基磷酸酯（TBP）和Ñ与空气和水-dodecane。在这项研究中，我们成功地重新设定了TBP和n的极化力场-十二烷能精确地重现其几个热物理性质，例如密度，汽化热和偶极矩。与我们同样执行的实验结果相比，我们的模型能够预测不同系统的表面和界面张力。通过这项研究，我们对TBP和正十二烷在空气和水的界面上的行为有了原子上的了解，可用于此类系统的进一步计算研究。最后，我们的研究表明，模拟的初始配置可能会对最终结果产生很大的影响。

更新日期：2019-01-10

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