Prediction of dynamics properties of ThF4-based fluoride molten salts by molecular dynamic simulation

doi:10.1016/j.molliq.2020.114059

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	Prediction of dynamics properties of ThF4-based fluoride molten salts by molecular dynamic simulation
	Dai, JX ; Zhang, W ; Ren, CL ; Guo, XJ
刊名	JOURNAL OF MOLECULAR LIQUIDS
	2020
卷号	318 页码:-
关键词	TRANSPORT-PROPERTIES LOCAL STRUCTURES 1ST-PRINCIPLES DESCRIPTION AUTOCORRELATION FUNCTION LIQUID BEF2 REACTOR VISCOSITY SYSTEMS TEMPERATURE MIXTURES
ISSN号	0167-7322
DOI	10.1016/j.molliq.2020.114059
文献子类	期刊论文
英文摘要	The dynamics properties of ThF4-based fluoride molten salts were systematically investigated by using molecular dynamic simulation with a polarizable force field. The effects of ThF4 concentration and solvent on the dynamics properties were discussed. For ThF4-LiF mixtures with different ThF4 concentrations, the diffusion coefficients of all the ions decrease, and the viscosity increases as the concentration of ThF4 increases. There exists a clear linear relationship between the logarithm of viscosity and the reciprocal of temperature. For ThF4 dissolved in LiF, FLiNaK, KF, NaF, and FLiBe, the diffusion coefficients of Th4+ and F- in different solvents basically follow the order of LiF > FLiNaK > KF > NaF > FLiBe, and the viscosities for the mixtures basically follow the order of ThF4-NaF > ThF4-FLiBe > ThF4-LiF approximate to ThF4-KF > ThF4-FLiNaK when the temperature is lower than 1400 K. However, the viscosity of ThF4-LiF is higher than that of ThF4-KF beyond 1400 K. (C) 2020 Elsevier B.V. All rights reserved.
语种	英语
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/33073]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
作者单位	1.Chinese Acad Sci, Div Nucl Mat Sci & Engn, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China 2.Shanghai Normal Univ, Educ Minist, Key Lab Resource Chem, Shanghai Key Lab Rare Earth Funct Mat,Dept Chem &, 100 Guilin Rd, Shanghai 200234, Peoples R China
推荐引用方式 GB/T 7714	Dai, JX,Zhang, W,Ren, CL,et al. Prediction of dynamics properties of ThF4-based fluoride molten salts by molecular dynamic simulation[J]. JOURNAL OF MOLECULAR LIQUIDS,2020,318:-.
APA	Dai, JX,Zhang, W,Ren, CL,&Guo, XJ.(2020).Prediction of dynamics properties of ThF4-based fluoride molten salts by molecular dynamic simulation.JOURNAL OF MOLECULAR LIQUIDS,318,-.
MLA	Dai, JX,et al."Prediction of dynamics properties of ThF4-based fluoride molten salts by molecular dynamic simulation".JOURNAL OF MOLECULAR LIQUIDS 318(2020):-.