当前位置: X-MOL 学术J. Energy Storage › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Molecular dynamics simulation of thermodynamic properties and local structure of Na2CO3-K2CO3 eutectic salt during phase transition
Journal of Energy Storage ( IF 8.9 ) Pub Date : 2021-09-13 , DOI: 10.1016/j.est.2021.103221
Yunkun Lu 1 , Gaoqun Zhang 2 , Junjie Hao 1 , Jingcen Zhang 1 , Liang Chang 2 , Shuhao Yan 1 , Haifeng Zhang 1 , Qianyue Cui 1 , Hui Tan 2
Affiliation  

In this paper, the thermodynamic properties and local structure of Na2CO3-K2CO3 eutectic salt were simulated by using Born Mayer potential function. The phase transition temperature, solid specific heat capacity (Cp), liquid Cp and density of Na2CO3-K2CO3 eutectic salt were obtained by molecular dynamics calculation. Compared with the experimental results, the error of phase transition temperature, solid Cp(550K-650 K) were 6.32% and 1.61% respectively, which verified the accuracy and reliability of MD simulation method. Moreover, the local microstructure of Na2CO3-K2CO3 eutectic salt was characterized by radial distribution functions (RDF) and angular distribution functions (ADF), combined with the simulated results of the thermodynamic properties, revealed the variation of Cp, density, coefficient of thermal expansion and viscosity with the increasing temperature. Furthermore, the change of ions during the solid-liquid phase transition of Na2CO3-K2CO3 eutectic salt was analyzed from the microscopic point of view, and the microstructure of Na2CO3-K2CO3 eutectic salt in the solid-liquid phase was obtained.



中文翻译:

相变过程中Na2CO3-K2CO3共晶盐的热力学性质和局部结构的分子动力学模拟

本文利用Born Mayer势函数模拟了Na 2 CO 3 -K 2 CO 3共晶盐的热力学性质和局部结构。通过分子动力学计算得到Na 2 CO 3 -K 2 CO 3共晶盐的相变温度、固体比热容(C p )、液体C p和密度。与实验结果相比,相变温度、固体C p的误差(550K-650 K)分别为6.32%和1.61%,验证了MD模拟方法的准确性和可靠性。此外,Na 2 CO 3 -K 2 CO 3共晶盐的局部微观结构用径向分布函数(RDF)和角分布函数(ADF)表征,结合热力学性质的模拟结果,揭示了C p的变化、密度、热膨胀系数和粘度随温度升高。此外,Na 2 CO 3 -K 2 CO 3固-液相转变过程中离子的变化从微观角度分析共晶盐,得到Na 2 CO 3 -K 2 CO 3共晶盐在固液相中的微观结构。

更新日期:2021-09-14
down
wechat
bug