Powerful predictability of FPMD simulations for the phase transition behavior of NaCl-MgCl2 eutectic salt

doi:10.1016/j.solener.2020.09.038

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

	Powerful predictability of FPMD simulations for the phase transition behavior of NaCl-MgCl2 eutectic salt
	Xu, TR ; Li, XJ ; Guo, LL ; Wang, F ; Tang, ZF
刊名	SOLAR ENERGY
	2020
卷号	209 页码:568-575
关键词	MOLECULAR-DYNAMICS TRANSPORT-PROPERTIES LOCAL STRUCTURES NACL
ISSN号	0038-092X
DOI	10.1016/j.solener.2020.09.038
文献子类	期刊论文
英文摘要	First principle molecular dynamics (FPMD) simulations in combination with experimental measurements are applied to investigate the phase transition behavior of NaCl-MgCl2 eutectic salt from 823 to 573 K. First, the essential phase transition indexes of thermal expansion coefficient, density, melting point, and enthalpy of fusion for NaCl-MgCl2 eutectic obtained by simulations and experiments are in good agreement with each other. Second, the micro-structural characteristics during phase transition are depicted by the temperature dependences of angular distribution function, radial distribution function and coordination number. The structural evolution of NaCl-MgCl2 eutectic is illustrated from the rearrangement of polyhedral MgCln2-n clusters, and it is founded that high and low temperature are conducive to the formation of 4-fold and 6-fold coordinated structure, respectively. Third, the ionic self-diffusion coefficients for NaCl-MgCl2 eutectic are predicted and concluded that Mg2+ behaves like a complex than as a free ion resulting in less diffusivity. Therefore, the shear viscosities of molten NaCl-MgCl2 as well as the corresponding pre-exponential factor and activation energy are evaluated considering the solvodynamic mean radius of all the diffusive particles. Ultimately, two figures of merit for molten NaCl-MgCl2 are deduced to evaluate the heat-transfer and heat-loss performance by integrating multiple thermal properties including density, viscosity, specific heat capacity and thermal conductivity. Overall, these simulation results are in satisfactory agreement with available reference data, indicating that the FPMD simulations work extremely well in predicting the thermophysical and structural properties of NaCl-MgCl2, which also provide insights for the applications of binary chloride salts in thermal energy storage.
语种	英语
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/33072]
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, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China 2.Dalian Natl Lab Clean Energy, Dalian 116023, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China 4.Inner Mongolia Univ Technol, Coll Energy & Power Engn, Hohhot 010051, Inner Mongolia, Peoples R China
推荐引用方式 GB/T 7714	Xu, TR,Li, XJ,Guo, LL,et al. Powerful predictability of FPMD simulations for the phase transition behavior of NaCl-MgCl2 eutectic salt[J]. SOLAR ENERGY,2020,209:568-575.
APA	Xu, TR,Li, XJ,Guo, LL,Wang, F,&Tang, ZF.(2020).Powerful predictability of FPMD simulations for the phase transition behavior of NaCl-MgCl2 eutectic salt.SOLAR ENERGY,209,568-575.
MLA	Xu, TR,et al."Powerful predictability of FPMD simulations for the phase transition behavior of NaCl-MgCl2 eutectic salt".SOLAR ENERGY 209(2020):568-575.