Interfacial Complex Formation in Uranyl Extraction by Tributyl Phosphate in Dodecane Diluent: A Molecular Dynamics Study

Autor:	Bamin Khomami, Xianggui Ye, Valmor F. de Almeida, Shengting Cui
Rok vydání:	2009
Předmět:	Aqueous solution Dodecane Inorganic chemistry Aqueous two-phase system chemistry.chemical_element Uranium Uranyl Surfaces Coatings and Films chemistry.chemical_compound chemistry Nitric acid Phase (matter) Materials Chemistry Tributyl phosphate Physical and Theoretical Chemistry
Zdroj:	The Journal of Physical Chemistry B. 113:9852-9862
ISSN:	1520-5207 1520-6106
Popis:	Atomistic simulations have been carried out in a multicomponent two-phase system (aqueous and organic phases in direct contact) to investigate the interfacial molecular mechanisms leading to uranyl extraction from the aqueous to organic phase. The aqueous phase consists of the dissolved ions UO2(2+) and nitrate NO3-, with or without H3O+, in water to describe acidic or neutral condition; the organic phase consists of tributyl phosphate, the extractant, in dodecane as the diluent. We find that the interface facilitates the formation of various uranyl complexes, with a general formula UO2(2+)(NO3-)n *mTBP*kH2O, with n+m+k=5, suggesting a 5-fold coordination. The coordination for all three molecular entities has the common feature that they all bind to the uranyl at the uranium atom with an oxygen atom in the equatorial plane perpendicular to the molecular axis of the uranyl, forming a 5-fold symmetry plane. Nitric acid has a strong effect in enhancing the formation of extractable species, which is consistent with experimental findings.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::93b38c10378496b36ca6b9c2256567da https://doi.org/10.1021/jp810796m Zobrazit plný text záznamu