COMPUTERIZED SIMULATION OF MOLTEN SALT SOLUTION OF Li,KF,Cl SYSTEM BY MOLECULAR DYNAMIC METHOD

Abstract

Abstract: The structure and properties of molten salt solution o J Li,KF,Cl system have been investigedby computerized simulation of molecular dynamic method.The partial RDF,the partial molarenergy of mixing and the diffusion coeffients of Li~+,K~+,F~- and Cl~- have been calculated.The results are in agreement with the experimental values.The regularities of the distributionof ions and mieroscopic holes are discussed based on the results of computerized simulation.

Key words: alkali halide, molten salt, molecular dynamic method, computerized simulation

SHAO Jun Shanghai University of Science and Technology,Shanghai,ChinaXU Hua CHEN Nianyi Shanghai Institute of Metallurgy,Academia Sinica,Shanghai,China SHAO Jun Associate Professor,Dept.of Chemistry,Shanghai University of Science and Technology,Shanghai 201800,China. COMPUTERIZED SIMULATION OF MOLTEN SALT SOLUTION OF Li,KF,Cl SYSTEM BY MOLECULAR DYNAMIC METHOD[J]. Acta Metallurgica Sinica (English Letters), 1990, 3(10): 221-225.

[1]	Mengmeng Ji, Xin Li, Zihe Liu, Xiaoguang Yang, Xue Zhang, Ying Li. Corrosion Behavior of High-Chromium Alloys in Molten LiCl-KCl Eutectic [J]. Acta Metallurgica Sinica (English Letters), 2024, 37(10): 1809-1818.
[2]	Zhenyuan Zhu, Fenfen Han, Yanyan Jia, Changying Wang, Cuilan Ren, Hanxun Qiu, Xingtai Zhou. Corrosion Behavior of GH3535 Alloy Induced by Selenium [J]. Acta Metallurgica Sinica (English Letters), 2023, 36(6): 1047-1056.
[3]	Chengxu Wang, Wei Chen, Minghui Chen, Demin Chen, Fuhui Wang. Ni/AlN Composite Coating for Corrosion and Elements Interdiffusion Resistance in Molten Fluoride Salts System [J]. Acta Metallurgica Sinica (English Letters), 2021, 34(12): 1704-1714.
[4]	Juan Hou, Fen-Fen Han, Xiang-Xi Ye, Bin Leng, Min Liu, Yan-Ling Lu, Xing-Tai Zhou. Effect of Surface Decarburization on Corrosion Behavior of GH3535 Alloy in Molten Fluoride Salts [J]. Acta Metallurgica Sinica (English Letters), 2019, 32(3): 401-412.
[5]	Xin-Yu Lv, An-Ping Dong, Jun Wang, Da Shu, Bao-De Sun. Influence Factors of Aluminum-Slag Interfacial Reaction Under Electric Field [J]. Acta Metallurgica Sinica (English Letters), 2017, 30(8): 753-761.
[6]	Qing-Feng Zhu, Fei Li, Lei Li, Wen-Jing Wang, Gao-Song Wang, Jian-Zhong Cui. Investigation on Reaction Interface between the Aluminum and K₂ZrF₆ by Freezing the Molten Salt Reaction [J]. Acta Metallurgica Sinica (English Letters), 2017, 30(5): 433-437.
[7]	Yi SUN, Milin ZHANG, Wei HAN, Mei LI, Yusheng YANG, Yongde YAN,Meng ZHANG. Electrochemical Preparation of Mg-Li-Al-Er Alloys by Co-reduction in Molten Chloride [J]. Acta Metallurgica Sinica (English Letters), 2013, 26(4): 455-460.
[8]	Peng CAO, Milin ZHANG, Wei HAN, Yongde YAN, Lijun CHEN. Preparation of ternary Mg-Li-Sn alloys from molten salt by electrolysis [J]. Acta Metallurgica Sinica (English Letters), 2012, 25(4): 265-271.
[9]	Qiong CHEN, Wei HAN, Yusheng YANG, Yanlu XU. A new electrochemical preparation method for formation Sm-Al alloys on inert Mo electrode from Sm₂O₃ in LiCl-KCl-MgCl₂-KF molten salts [J]. Acta Metallurgica Sinica (English Letters), 2012, 25(2): 102-110.
[10]	Wenmao HUANG, Xiangyu XIA, Bin LIU, Yu LIU,Haowei WANG,Naiheng MA. Electrodeposition of aluminum on aluminum surface from molten salt [J]. Acta Metallurgica Sinica (English Letters), 2011, 24(6): 443-448.
[11]	Wei HAN, Qiong CHEN, Ke YE, Yongde YAN, Milin ZHANG. New preparation of Mg-Li-Al alloys by electrolysis in molten salt [J]. Acta Metallurgica Sinica (English Letters), 2010, 23(2): 129-136.
[12]	S. J. Chen; S. Y. Yin; L. Feng and L. Y. Li( 1) School of Materials Science and Engineering, Beijing Polytechnic University, Beijing 100022, China 2)National Key Laboratory of Advanced Welding Production Technology, HIT, Harbin 150001, China). COMPUTERIZED SIMULATION AND EXPERIMENTAL RESEARCH ON SOFT-SWITCHING ARC WELDING INVERTER POWER SOURCE [J]. Acta Metallurgica Sinica (English Letters), 2000, 13(1): 128-132.
[13]	XIE GangKunming Institute of Technology, Kunming, ChinaChen NianyiShanghai Institute of Metallurgy, Chinese Academy of Sciences, Shanghai, China. THERMODYNAMIC PROPERTIES AND STRUCTURE CALCULATION OF ALKALI HALIDE MELTS WITH MONTE CARLO METHOD [J]. Acta Metallurgica Sinica (English Letters), 1994, 7(1): 68-71.
[14]	CHENC Zhaonian JIA Zhengming CHEN Nianyi Shanghai Institute of Metallurgy,Academia Sinica,Shanghai,China associate professor,Shanghai Institute of Metallurgy,Academia Sinica,Shanghai 200050,China. MOLECULAR DYNAMICS STUDY OF STRUCTURE IN MOLTEN SALT SOLUTION NaF-CaF_2 [J]. Acta Metallurgica Sinica (English Letters), 1993, 6(11): 324-330.
[15]	XU Chi JIANG Naixiong CHEN Nianyi Shanghai Institute of Metallurgy,Academia Sinica,Shanghai,China. COMPUTERIZED SIMULATION OF THERMODYNAMICS FOR MOLTEN LiF-KF SOLUTION BY MONTE CARLO METHOD [J]. Acta Metallurgica Sinica (English Letters), 1992, 5(8): 145-148.

COMPUTERIZED SIMULATION OF MOLTEN SALT SOLUTION OF Li,KF,Cl SYSTEM BY MOLECULAR DYNAMIC METHOD

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments