NaNO3-KNO3-NaNO2三元混合相变熔盐结构与物性的分子动力学模拟

doi:10.12028/j.issn.2095-4239.2017.0060

储能科学与技术 ›› 2017, Vol. 6 ›› Issue (4): 669-674.doi: 10.12028/j.issn.2095-4239.2017.0060

NaNO3-KNO3-NaNO2三元混合相变熔盐结构与物性的分子动力学模拟

倪海欧，孙泽，路贵民，于建国

华东理工大学国家盐湖资源综合利用工程技术研究中心，上海 200237

收稿日期:2017-05-03 修回日期:2017-05-16 出版日期:2017-07-01 发布日期:2017-06-07
通讯作者: 孙泽，博士，副教授，研究方向为熔盐储能，化工过程模拟，E-mail：zsun@ecust.edu.cn；路贵民，教授，研究方向为熔盐离子结构，盐湖资源综合利用等，E-mail：gmlu@ecust.edu.cn
作者简介:倪海欧（1988—），男，主要研究方向为相变材料，E-mail：nihaiou@foxmail.com
基金资助:
国家自然科学基金（U1407126）；青海省应用基础研究（2017- ZJ-727）；青海省重大科技专项（2013-G-A1A-3）。

Molecular dynamics simulation of structure and physical properties of NaNO3-KNO3-NaNO2 ternary phase-change molten salts

NI Haiou, SUN Ze, LU Guimin, YU Jianguo

National engineering research center for comprehensive utilization of salt lake resources, East China University of Science and Technology, Shanghai 200237, China

Received:2017-05-03 Revised:2017-05-16 Online:2017-07-01 Published:2017-06-07

摘要/Abstract

摘要： 相变熔盐目前是太阳能热发电的重要传蓄热介质，其结构和性质之间的定量关系是相变熔盐研究的热点。本文采用分子动力学方法，利用Buckingham势函数，对NaNO3-KNO3-NaNO2三元混合熔盐的结构和性质进行了研究。计算了混合熔盐在不同温度下的径向分布函数、配位数、角分布函数等结构信息，以及密度、剪切黏度、热导率、比热容等性质。结果表明，计算得到的各项性质与文献值吻合较好，验证了势函数和计算方法的可靠性，为计算机模拟指导熔盐配方、熔盐构效关系定量研究奠定了基础。

关键词: 分子动力学, 熔盐结构, 熔盐物性

Abstract: Phase-change salt is an important heat transfer and storage material for concentrated solar power plants. This calls for a quantitative understanding of the relationship between the structure and properties of molten salts. We performed molecular dynamics simulations on NaNO3-KNO3-NaNO2 ternary molten salts using Buckingham potential with an aim to understand such relationship. The simulations gave structural information such as radical distribution function, coordination number and angular distribution function, and physical properties including density, shear viscosity, thermal conductivity and heat capacity. The results showed that all the properties calculated agree well with the literature data, suggesting the reliability of pair potential and simulation method used in the work.

Key words: molecular dynamics simulation, structure, physical property

倪海欧，孙泽，路贵民，于建国. NaNO3-KNO3-NaNO2三元混合相变熔盐结构与物性的分子动力学模拟[J]. 储能科学与技术, 2017, 6(4): 669-674.

NI Haiou, SUN Ze, LU Guimin, YU Jianguo. Molecular dynamics simulation of structure and physical properties of NaNO3-KNO3-NaNO2 ternary phase-change molten salts[J]. Energy Storage Science and Technology, 2017, 6(4): 669-674.

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NaNO3-KNO3-NaNO2三元混合相变熔盐结构与物性的分子动力学模拟

Molecular dynamics simulation of structure and physical properties of NaNO3-KNO3-NaNO2 ternary phase-change molten salts

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