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Center for Nonlinear Studies |
Polymeric sorbents grafted with amidoxime ligands are the state-of-the-art system for extracting uranium from seawater, but the binding sites and coordination chemistry between the ligand groups on the polymeric sorbents and the uranyl group in the seawater are yet to be completely understood. In this talk, I’ll discuss our results of using molecular dynamics simulations coupled with free-energy simulations to understand the binding between model ligands and the uranyl group, taking into account the water molecules, the Ca2+ ions, and the Na+/Cl- ions explicitly. I’ll also discuss how the amidoxime ligands displace the carbonate groups in the Ca2UO2(CO3)3 complex. Our simulations show that both Ca2+ and Na+ ions play an important role during the binding/unbinding events between the ligand groups and the uranyl group.
Host: Enrique Batista/Ping Yang