Uranyl nitrate complex extraction into TBP/dodecane organic solutions: a molecular dynamics study

Literature Information

Publication Date 2010-10-21
DOI 10.1039/C0CP00953A
Impact Factor 3.676
Authors

Xianggui Ye, Shengting Cui, Valmor F. de Almeida, Benjamin P. Hay, Bamin Khomami


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Abstract

Liquid–liquid extraction of uranyl is studied by conducting atomistic molecular dynamics simulation using quantum chemistry calibrated force fields via restrained electrostatic potential fitting of atomic forces. The simulations depict the migration of uranyl nitrate complexes from the aqueous–organic interface into the tri-n-butyl phosphate (TBP)/dodecane organic phase, in the form of UO2(NO3)2·H2O·2TBP and UO2(NO3)2·3TBP. The migration process is characterized by the gradual breaking of all the hydrogen bonds between the complex and the water molecules at the interface. Moreover, our simulation results suggest that the experimentally observed complex UO2(NO3)2·2TBP is formed after the migration of the aforementioned complexes into the organic phase by means of a reorganization of the nitrate binding mode from mono to bidentate which removes the excess oxygen atoms bound to uranyl.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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