Structural and Transport Characteristics of UCl3 in Molten LiCl-KCl Mixture: a Molecular Dynamics Simulation Study

doi:10.1007/s40242-015-4331-z

Chemical Research in Chinese Universities ›› 2015, Vol. 31 ›› Issue (2): 281-287.doi: 10.1007/s40242-015-4331-z

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Structural and Transport Characteristics of UCl₃ in Molten LiCl-KCl Mixture: a Molecular Dynamics Simulation Study

JIANG Tao¹, WANG Ning¹, PENG Shuming¹, YAN Liuming²

1. Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, P. R. China;
2. Department of Chemistry, College of Sciences, Shanghai University, Shanghai 200444, P. R. China

Received:2014-09-03 Revised:2014-10-11 Online:2015-04-01 Published:2014-11-03
Contact: PENG Shuming E-mail:pengshuming@caep.cn
Supported by:
Support by the Development Fund of the China Academy of Engineering Physics(No.2012B0301033), the National Natural Science Foundation of China(Nos.21073118, 21376147, 21301163), the Innovation Program of Shanghai Municipal Education Commission, China(No.13ZZ078), the Major Research Plan of the National Natural Science Foundation of China(No. 91426302), and the Shanghai Higher Education Connotation Construction "085" Project "Materials Genome Engineering", China.

Abstract

Abstract:

To obtain suitable data for the pyrometallurgical post-processing in the fusion-fission hybrid reactor, the structure and transport characteristics of molten LiCl-KCl mixture containing UCl₃ were studied by molecular dynamics simulation. The radial distribution functions, densities, and self-diffusion coefficients were investigated at various molar fractions of UCl₃. In the molten LiCl-KCl-UCl₃ salt mixture, the first peak for g_U-Cl(r) was located at 0.266 nm, which was slightly left-shifted than the X-ray diffraction data, i.e., 0.285 nm for pure molten UCl₃. The preexponential factors for U³⁺ decreased from 46.2×10^-5 cm²/s to 32.2×10^-⁵ cm²/s as the molar fraction of U³⁺increased from 0.005 to 0.05.

Key words: Molten salt, Uranium trichloride, Molecular dynamics simulation, Diffusion coefficient

JIANG Tao, WANG Ning, PENG Shuming, YAN Liuming. Structural and Transport Characteristics of UCl₃ in Molten LiCl-KCl Mixture: a Molecular Dynamics Simulation Study[J]. Chemical Research in Chinese Universities, 2015, 31(2): 281-287.

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Structural and Transport Characteristics of UCl₃ in Molten LiCl-KCl Mixture: a Molecular Dynamics Simulation Study

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