Liquid-liquid extraction of uranyl by TBP: the TBP and ions models and related interfacial features revisited by MD and PMF simulations.
作者： G. Benay , G. Wipff
DOI: 10.1021/JP411332E
关键词:
摘要: We report a molecular dynamics (MD) study of biphasic systems involved in the liquid–liquid extraction uranyl nitrate by tri-n-butylphosphate (TBP) to hexane, from “pH neutral” or acidic (3 M nitric acid) aqueous solutions, assess model dependence surface activity and partitioning TBP alone, its UO2(NO3)2(TBP)2 complex, UO2(NO3)2 UO22+ uncomplexed. For this purpose, we first compare several electrostatic representations with regards polarity conformational properties, interactions H2O, HNO3, species, relative free energies solvation water oil environments, properties pure liquid pure-TBP/water interface. The transfer TBP, UO2(NO3)2, UO22+, complex across water/oil interface are then investigated potential mean force (PMF) calculations, comparing different models two charge nitrate. Describing ions ...
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