The extraction of nitrates by tri-n-butyl phosphate (TBP). Part 1.—The system TBP + Diluent + H<sub>2</sub>O+HNO<sub>3</sub>

Alcock, K.; Grimley, S.S.; Healy, T.V.; Kennedy, James E.; McKay, H.A.C.

doi:10.1039/tf9565200039

Cited by 342 publications

(76 citation statements)

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“…tributyl phosphate (TBP) [6][7][8][9][10], methyl isobutyl ketone (MIBK) [11], n-octanol (OT) [12] and TOA [13]. Yet few reports are concerned with the separation of nitric acid from mixed acid solutions, especially in the presence of phosphoric acid.…”

Section: Solvent Extraction Research and Development Japan Vol 20mentioning

confidence: 99%

“…A large amount of solvents were considered for the extraction of the nitric acid such as alcohols [11,12,18], esters [6][7][8][9][10][11], ethers [11], ketones [11], amines [13,19,20] and sulfoxides [21,22]. However, some of the phosphoric acid would inevitably be co-extracted with the nitric acid if these solvents were used as the extractants.…”

Section: Selection Of the Extractantmentioning

confidence: 99%

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Extraction of Nitric Acid from Wet-process Phosphoric Acid

Jia

Jin

et al. 2013

SERDJ

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Solvent extraction of nitrates (almost all as nitric acid) from WPA produced by decomposing phosphate rock with nitric acid has been investigated using four different extractants (tributyl phosphate, methyl isobutyl ketone, n-octanol and tri-n-octyl amine) in kerosene. The results show that tri-n-octyl amine (TOA) is an effective extractant for the extraction of nitric acid from the WPA. Optimum conditions for the extraction process have also been determined. The results indicate that TOA has a good ability to extract nitric acid, while only a small amount of phosphoric acid is co-extracted. TOA can be used as an effective extractant to separate nitric acid from the WPA to produce phosphoric acid. The effect of the main impurities existing in the WPA produced by nitric acid dissolution of phosphate ore (Ca

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Section: Solvent Extraction Research and Development Japan Vol 20mentioning

confidence: 99%

Section: Selection Of the Extractantmentioning

confidence: 99%

Extraction of Nitric Acid from Wet-process Phosphoric Acid

Jia

Jin

et al. 2013

SERDJ

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“…Metal cations, acid, and water are typically co-extracted from the aqueous phase into the organic phase, which is a mixture of an extracting agent, such as tri-n-butyl phosphate (TBP) (Schematic 1), and a diluent, such as n- In published literature, several theoretical models have been proposed on the partitioning equilibria for acid and water extraction. [8][9][10][11][12][13][14] However, all these thermodynamic models have to rely on assumed acid and water cluster composition in advance, and do not provide information on how water molecules transfer to the organic phase. Here, molecular dynamics simulations can provide molecular level insight and understanding complementary to experimental methods.…”

Section: Introductionmentioning

confidence: 99%

Quantify Water Extraction by TBP/Dodecane via Molecular Dynamics Simulations

Khomami

Cui

Almeida

et al. 2013

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Objective: The purpose of this project is to quantify the interfacial transport of water into the most prevalent nuclear reprocessing solvent extractant mixture, namely tri-butylphosphate (TBP) and dodecane, via massively parallel molecular dynamics simulations on the most powerful machines available for open research. Specifically, we will accomplish this objective by evolving the water/TBP/dodecane system up to 1 ms elapsed time, and validate the simulation results by direct comparison with experimentally measured water solubility in the organic phase. The significance of this effort is to demonstrate for the first time that the combination of emerging simulation tools and state-of-the-art supercomputers can provide quantitative information on par to experimental measurements for solvent extraction systems of relevance to the nuclear fuel cycle.Efforts and Results: To achieve the object described above, initially, the single component, single phase systems were studied to verify existing and develop new molecular models, followed by a single phase mixture, and then finally the complete twophase water extraction system. Specifically, the systems we studied are: (1) pure TB; (2) n-doedecane; (3) TBP/n-dodecane mixture; and (4) the complete extraction system: water-TBP/n-dodecane two phase system to gain deep insight into the water extraction process. We have completely achieved our goal of extracting water molecules into the TBP/n-dodecane mixture to saturation and obtained favorable comparison with experiment. Many insights into fundamental molecular level processes and physics were obtained from the process. Most importantly, we found that the dipole moment of the 2 Bu=C 4 extracting agent is crucially important in affecting the interface roughness and the extraction rate of water molecules into the organic phase. In addition, we have identified shortcomings in the existing OPLS-AA force field potential for long-chain alkanes. The significance of this force field is that it is supposed to be optimized for molecular liquid simulations. We found that it failed for n-dodecane and/or longer chains to correctly predict the liquid state and thus not usable for our water extraction simulation. We have proposed a simple modification to circumvent the artificial crystallization of the long alkane chains applicable at ambient condition.(b) Effort performed and the accomplishments achieved TBP Force Field Model DevelopmentWe conducted force field survey on 4 sets of force field parameters for TBP, a molecule composed of a phosphate head group and three butyl tails as shown in Figure 1. The 4 sets of parameters are based on adoption of Van der Waals parameters for the phosphoryl head group and the butyl tail group of the TBP molecules, from separate force field models already in use. In particular, we used the Amber parameters for the Van der Waals interaction of the phosphoryl group, combined with either the Amber or the OPLS-AA (Optimized Potential for Liiquid Simulation-All Atoms) force field for the butyl tail...

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“…If our results really are expected to be lower than the calorimetric results as outlined in the above paragraph, our value of 29.0 kJ/mol for an enthalpy of transfer supports the higher estimate of the enthalpy of solution obtained by Kertes and Tsimering (5). No calorimetric data on the enthalpies of solution of TBP in water are available because of the low solubility of TBP in water (5,16).…”

Section: Introductionmentioning

confidence: 99%

The distribution of trialkylphosphates between dodecane and water

Sagert¹,

Lee²

1980

Can. J. Chem.

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). The distribution of the four lower trialkylphosphates, triethyl, trimethyl, tripropyl, and tributylphosphates, between dodecane and water has been measured a s a function of temperature between 293.15 K and 3 13.15 K , and as a function of trialkylphosphate concentration at concentrations below 0.1 mol/dm3. From these results, the thermodynamic functions associated with the transfer of each of these trialkylphosphates from water to dodecane were calculated. With the exception of trimethylphosphate, free energies of transfer changed by -3.5 kJ/mol for each methylene group added to the solute. The enthalpies of transfer for all the trialkylphosphates were in the range of 26 to 30 kJ/mol, so that most of the differences in the free energies of transfer arise from entropic differences.Dimerization constants for the trialkylphosphates in dodecane were consistent with those available in the literature. Chem. 58,1463Chem. 58, (1980. On a mesure la distribution des 4 trialkylphosphates inferieurs, tritthyl-, trimethyl-, tripropyl-et tributylphosphates, entre le dodecane et I'eau, en fonction de la temperature entre 293.15 et 3 13.15 K et en fonction de laconcentration de trialkylphosphate pour des concentrations inferieurs a 0.1 mol/dm3. A partir de ces resultats, on a calcule les fonctions thermodynamiques associees au transfert de chacun de ces trialkylphosphates de I'eau au docecane. A I'exception du cas du trimethylphosphate, I'addition d'un groupe methylenique au solutt provoque une variation de -3.5 kJ1mol dans I'tnergie libre de transfert. Les enthalpies de transfert de tous les trialkylphosphates sont de I'ordre de 26 i 30 kJ1mol de telle sorte que la plupart des differences des energies libres de transfert proviennent de differences entropiques.Les constantes de dimtrisation des trialkylphosphates dans le dodecane sont en accord avec celles rapportees dans la litterature.[Traduit par le journal] IntroductionTBP have been measured in hexane and dodecane Tributylphosphate has been widely used in ex-(7) and enthalpies of Solution of TPP are available traction processes for separating the components for water (61, and i-octane (8)-The distribution of irradiated nuclear fuel (1). As part of a program TEP and TMP between water and to study the interfacial properties relevant to such dodecane have not been measured-For both solsolvent extraction systems, we have studied the utes good calorimetric data on enthalpies of soluof trimethylphosphate (TMP), triethyl-tion in Water (5) are available but little is known phosphate (TEP), t r i p r o p y~p~o s p~a t e (~p p ) , and about their enthalpies of solution in alkanes. The tributylphosphate (TBP) (2) at the dodecane-water only data available are for TEPin i-octane (8)-interface. In order to interpret these adsorption It therefore seemed appropriate to make a cornresults, it is necessary to have a good ther-plete study of the distribution ratios of the four rnodynamic description of the process in which lower trialkylphosphates at Solute concentrations solute is trans...

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The extraction of nitrates by tri-n-butyl phosphate (TBP). Part 1.—The system TBP + Diluent + H₂O+HNO₃

Cited by 342 publications

References 0 publications

Extraction of Nitric Acid from Wet-process Phosphoric Acid

Extraction of Nitric Acid from Wet-process Phosphoric Acid

Quantify Water Extraction by TBP/Dodecane via Molecular Dynamics Simulations

The distribution of trialkylphosphates between dodecane and water

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The extraction of nitrates by tri-n-butyl phosphate (TBP). Part 1.—The system TBP + Diluent + H2O+HNO3

Cited by 342 publications

References 0 publications

Extraction of Nitric Acid from Wet-process Phosphoric Acid

Extraction of Nitric Acid from Wet-process Phosphoric Acid

Quantify Water Extraction by TBP/Dodecane via Molecular Dynamics Simulations

The distribution of trialkylphosphates between dodecane and water

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The extraction of nitrates by tri-n-butyl phosphate (TBP). Part 1.—The system TBP + Diluent + H₂O+HNO₃