Title : Effect of the TBP and water on the complexation of uranyl nitrate and the dissolution of nitric acid into supercritical CO2. A Theoretical Study.

Pub. Date : 2005 Jun 16

PMID : 16833878






7 Functional Relationships(s)
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1 Effect of the TBP and water on the complexation of uranyl nitrate and the dissolution of nitric acid into supercritical CO2. Nitric Acid TATA-box binding protein Homo sapiens
2 We report theoretical studies on the complexation of uranyl nitrate and the dissolution of nitric acid in supercritical CO2 by TBP. Nitric Acid TATA-box binding protein Homo sapiens
3 According to quantum mechanical calculations, TBP (modeled by trimethyl phosphate TMP) displays stronger hydrogen-bonding interactions with HNO3 than with H2O, and this has been modeled in force-field calculations. Nitric Acid TATA-box binding protein Homo sapiens
4 In MD simulations, which started from "random" mixtures of water, TBP, nitric acid, and uranyl nitrate, complexation of uranyl by TBP is observed and the yield increases with the TBP concentration. Nitric Acid TATA-box binding protein Homo sapiens
5 In MD simulations, which started from "random" mixtures of water, TBP, nitric acid, and uranyl nitrate, complexation of uranyl by TBP is observed and the yield increases with the TBP concentration. Nitric Acid TATA-box binding protein Homo sapiens
6 TBP molecules are also necessary to dissolve nitric acid in the supercritical phase. Nitric Acid TATA-box binding protein Homo sapiens
7 The simulations show that a high TBP/nitric acid ratio is needed to fully dissolve the acid in the supercritical phase and to form CO2-philic UO2(NO3)2(TBP)2 complexes. Nitric Acid TATA-box binding protein Homo sapiens