Molecular dynamics simulation of the thermodynamic and transport properties of the molten salt fast reactor fuel LiF-ThE4

被引：57

作者：

Dewan, Leslie C. ^{[1
]}

Simon, Christian ^{[2
]}

Madden, Paul A. ^{[3
]}

Hobbs, Linn W. ^{[1
]}

Salanne, Mathieu ^{[2
]}

机构：

[1] MIT, Dept Nucl Sci & Engn, Cambridge, MA 02139 USA

[2] Univ Paris 06, CNRS, ESPCI, UMR 7195,PECSA, F-75005 Paris, France

[3] Univ Oxford, Dept Mat, Oxford OX1 3PH, England

来源：

JOURNAL OF NUCLEAR MATERIALS | 2013年 / 434卷 / 1-3期

关键词：

1ST-PRINCIPLES DESCRIPTION; LIQUID BEF2; LANTHANIDES; REDUCTION; VISCOSITY; MIXTURES; LIF;

D O I：

10.1016/j.jnucmat.2012.12.006

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The local structure and transport properties of molten LiF-ThF4 at the eutectic composition have been studied at a range of temperatures, using molecular dynamics simulations that incorporate dipole polarization effects. This polarizable interaction potential was parameterized from first-principles calculations. We have calculated the density, self-diffusion.coefficients, electrical conductivity, viscosity, and heat capacity at a range of temperatures from 850 K to 1273 K. We have also examined the changes in coordination number as a function of temperature. The simulation results were in good agreement with available experimental data, indicating that such simulations can fulfill a valuable role in augmenting existing experimental work. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：322 / 327

页数：6

共 31 条

[1] Benes O, 2012, COMPREHENSIVE NUCLEAR MATERIALS, VOL 3: ADVANCED FUELS/FUEL CLADDING/NUCLEAR FUEL PERFORMANCE MODELING AND SIMULATION, P359
[2] Thermodynamic assessment of the LiF-NaF-ThF4-UF4 system
Benes, O.
Beilmann, M.
Konings, R. J. M.
[J]. JOURNAL OF NUCLEAR MATERIALS, 2010, 405 (02) : 186 - 198
[3] Thermodynamic properties and phase diagrams of fluoride salts for nuclear applications
Benes, O.
Konings, R. J. M.
[J]. JOURNAL OF FLUORINE CHEMISTRY, 2009, 130 (01) : 22 - 29
[4] Bieber A., 2011, ELECTROCHIM ACTA
[5] Diffusion coefficients in ionic liquids: Relationship to the viscosity
Brookes, R
Davies, A
Ketwaroo, G
Madden, PA
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2005, 109 (14) : 6485 - 6490
[6] Brown E A., 1964, Electrical Conductivity and Density of Molten Systems of Uranium Tetrafluoride and Thorium Fluoride and Alkali Fluorides
[7] CHERVINSKII YF, 1982, ZH FIZ KHIM+, V56, P1946
[8] Extraction behavior of actinides and lanthanides in a molten fluoride/liquid aluminum system
Conocar, O
Douyere, N
Lacquement, J
[J]. JOURNAL OF NUCLEAR MATERIALS, 2005, 344 (1-3) : 136 - 141
[9] Reactor physic and reprocessing scheme for innovative molten salt reactor system
Delpech, S.
Merle-Lucotte, E.
Heuer, D.
Allibert, M.
Ghetta, V.
Le-Brun, C.
Doligez, X.
Picard, G.
[J]. JOURNAL OF FLUORINE CHEMISTRY, 2009, 130 (01) : 11 - 17
[10] The advanced high-temperature reactor: high-temperature fuel, liquid salt coolant, liquid-metal-reactor plant
Forsberg, C
[J]. PROGRESS IN NUCLEAR ENERGY, 2005, 47 (1-4) : 32 - 43

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