Oxidation of powder and ceramic UO2 by KClO3 in molten (Li–Na–K)2CO3 eutectic

Volkovich, Vladimir A.; Griffiths, Trevor R.; Fray, D. J.; Fields, Mark; Thied, Robert C.

doi:10.1039/a803303j

Cited by 7 publications

(3 citation statements)

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“…More recently, MD simulations of room-temperature molten salts have been reported, [9][10][11] which are motivated by the technological interest of these systems as alternative solvents in organic chemistry synthesis. Molten alkali chlorates have been used as medium in synthesising processes such as the production of Al-Ti-B alloys, 15 the oxidation of UO 2 , 16 and in preparing lead magnesium niobate powders. [9][10][11][12] The appropriateness of the potential models needed in MD simulations of such complex liquids can be accessed by comparing the calculated equilibrium structure with recent experimental data obtained by neutron scattering spectroscopy.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of molten sodium chlorate

Siqueira

Urahata

Ribeiro

2003

The Journal of Chemical Physics

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Molecular dynamics ͑MD͒ simulation has been used in a detailed investigation of structure and dynamics of molten sodium chlorate, NaClO 3 . Results obtained with nonpolarizable and polarizable models are compared, the latter being implemented by using a fluctuating charges approach for the anions. The partial charges of the nonpolarizable model and the parameters of the polarizable model were obtained by ab initio calculations of a single ClO 3Ϫ anion. The calculated static structure factor of molten NaClO 3 is in good agreement with recent neutron scattering results. A detailed picture of the distribution of cations-around the anions is provided. Proper to the rather large dipole moment of the ClO 3Ϫ anion, short-range dipole ordering between pair of anions is discernible in the MD simulations. The equilibrium structure of molten NaClO 3 is not too affected by including polarization effects on the anions, but significant polarization effects are observed in the dynamics of the simulated system. The ionic diffusion coefficients increase by including polarization effects, so that the polarizable model gives higher conductivity and lower viscosity than the nonpolarizable model.

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Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of molten sodium chlorate

Siqueira

Urahata

Ribeiro

2003

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…200 ppm [7,8]. The details of this conversion process for uranium, and its optimization, have been published [1][2][3][4].…”

Section: Removing Uranium (And Plutonium) From Spent Fuel Rodsmentioning

confidence: 98%

“…In the United Kingdom we have been investigating various aspects of the chemistry of UO 2 in molten alkali metal carbonates [1][2][3][4][5][6][7][8][9][10][11]. We have also commenced a study on the removal of compounds of the fission product elements from carbonate melts, and so far have investigated Cs, Mg, Sr, Ba, lanthanides (La to Dy), Zr, Cr, Mo, Mn, Re (to simulate Tc), Fe, Ru, Ni, Cd, Bi and Te in chloride melts and the efficiency of their precipitation as phosphates.…”

Section: Introductionmentioning

confidence: 99%