CAS OpenIR  > 中科院上海应用物理研究所2011-2019年
Optimum complexation of uranyl with amidoxime in aqueous solution under different pH levels: density functional theory calculations
Guo, XJ; Wang, YX; Li, C; Huai, P; Wu, GZ
2015
Source PublicationMOLECULAR PHYSICS
Volume113Issue:11Pages:1327—1336
Subtype期刊文献
AbstractThis study aims to understand the complexation of uranyl with amidoxime in aqueous solution under different pH levels using density functional theory calculations. The geometries, relative stabilities of complexes, and changes in Gibbs free energies for different complexing reactions were investigated. Amidoximate ions were gradually added to the equatorial plane of uranyl to understand the complexation process. We modelled the effect of pH by varying the number of OH- and H2O ligands accompanying amidoximate ions in the equatorial plane of uranyl. The LATIN SMALL LETTER ENG(2) binding motif was the most favourable form, regardless of the uranyl/amidoximate ratio and the pH level. Compared with low and high pH, neutral pH condition was more beneficial to the complexation of uranyl with amidoxime.
KeywordSea-water Polymeric Adsorbent Parameter Sets Packed-bed Uranium Seawater Adsorption Pseudopotentials Extraction Recovery
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/24521
Collection中科院上海应用物理研究所2011-2019年
Recommended Citation
GB/T 7714
Guo, XJ,Wang, YX,Li, C,et al. Optimum complexation of uranyl with amidoxime in aqueous solution under different pH levels: density functional theory calculations[J]. MOLECULAR PHYSICS,2015,113(11):1327—1336.
APA Guo, XJ,Wang, YX,Li, C,Huai, P,&Wu, GZ.(2015).Optimum complexation of uranyl with amidoxime in aqueous solution under different pH levels: density functional theory calculations.MOLECULAR PHYSICS,113(11),1327—1336.
MLA Guo, XJ,et al."Optimum complexation of uranyl with amidoxime in aqueous solution under different pH levels: density functional theory calculations".MOLECULAR PHYSICS 113.11(2015):1327—1336.
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