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

Abstract:

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 examin...

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Publication status:
Published

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Publisher copy:
10.1016/j.jnucmat.2012.12.006

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Materials
Role:
Author
Journal:
JOURNAL OF NUCLEAR MATERIALS More from this journal
Volume:
434
Issue:
1-3
Pages:
322-327
Publication date:
2013-03-01
DOI:
ISSN:
0022-3115
Language:
English
Pubs id:
pubs:380001
UUID:
uuid:aedeac9b-4b2f-4ec2-9504-8da1db1224b2
Local pid:
pubs:380001
Source identifiers:
380001
Deposit date:
2013-11-16

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