Displacement of carbonates in Ca 2 UO 2 (CO 3 ) 3 by amidoxime-based ligands from free-energy simulations

Amidoxime-based ligands are effective in uranium extraction by displacing carbonates in Ca UO (CO ) , the dominant uranyl species in seawater. However, a detailed understanding of the displacement process has been lacking. Here we use classical molecular dynamics combined with umbrella sampling to m...

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Veröffentlicht in:	Dalton transactions : an international journal of inorganic chemistry 2018-01, Vol.47 (5), p.1604-1613
Hauptverfasser:	Li, Bo, Priest, Chad, Jiang, De-En
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry
Online-Zugang:	Volltext
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