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Theoretical evaluation of microscopic structural and macroscopic thermo-physical properties of molten AF-ThF4 systems (A = Li+, Na+ and K+)
Guo, XJ; Qian, HL; Dai, JX; Liu, WH; Hu, JT; Shen, RF; Wang, JQ
2019
Source PublicationJOURNAL OF MOLECULAR LIQUIDS
ISSN0167-7322
Volume277Issue:-Pages:409—417
Subtype期刊论文
AbstractThe ion specific effects on the microscopic structural and macroscopic thermo-physical properties of molten AFThF(4) systems (A(+) = Li+, Na+ and K+) have been studied using molecular dynamics simulations and quantum chemical calculations.The[ThF8](4-) and [ThF7](3-) clusters dominate in LiF-ThF4 and KF-ThF4 systems respectively, and they turn out to be comparable in amount in NaF-ThF4. The Th-4(+)-F+ clusters become more stable and more isolated along with the size of the alkali species. The alkali ions tend to surround Th4+-F+ clusters, and the association between A(+) and Th4+-F- cluster becomes stronger when passing from LiF-ThF4 to NaF-ThF4, and then to KF-ThF4. The cage-out time and energy needed for the escape of F- from the first solvation shell of Th4+ show large growth with the size of the alkali species. The electronic structure of the [ThA(8)F(8)](4+) complexes indicates that the association between Th4+ and AF is mainly driven by the charge transfer contribution, and the charge transfer between Th centers and AF molecules increase with the size of alkali species. The calculated densities and shear viscosities follow the order of NaF-ThF4 > LiF-ThF4 > KF-ThF4, The computed thermal expansions and massic enthalpies of the three systems increase along with the size of the alkali species. The temperature has little effect on the relative strength of the microscopic Th4+ solvation shells and macroscopic thermos-physical properties for the AF-ThF4 systems. (C) 2018 Elsevier B.V. All rights reserved.
KeywordMOLECULAR-DYNAMICS SIMULATION CHARGE DECOMPOSITION ANALYSIS SALT REACTOR 1ST-PRINCIPLES DESCRIPTION LIQUID BEF2 BASIS-SETS MIXTURES THORIUM SCHEME
DOI10.1016/j.molliq.2018.12.078
Indexed BySCI
Language英语
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/31870
Collection中科院上海应用物理研究所2011-2019年
Affiliation1.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China;
2.China Pharmaceut Univ, Sch Engn, Nanjing 210009, Jiangsu, Peoples R China
Recommended Citation
GB/T 7714
Guo, XJ,Qian, HL,Dai, JX,et al. Theoretical evaluation of microscopic structural and macroscopic thermo-physical properties of molten AF-ThF4 systems (A = Li+, Na+ and K+)[J]. JOURNAL OF MOLECULAR LIQUIDS,2019,277(-):409—417.
APA Guo, XJ.,Qian, HL.,Dai, JX.,Liu, WH.,Hu, JT.,...&Wang, JQ.(2019).Theoretical evaluation of microscopic structural and macroscopic thermo-physical properties of molten AF-ThF4 systems (A = Li+, Na+ and K+).JOURNAL OF MOLECULAR LIQUIDS,277(-),409—417.
MLA Guo, XJ,et al."Theoretical evaluation of microscopic structural and macroscopic thermo-physical properties of molten AF-ThF4 systems (A = Li+, Na+ and K+)".JOURNAL OF MOLECULAR LIQUIDS 277.-(2019):409—417.
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