LiCl-KCl熔盐纳米流体结构和热物性的分子动力学模拟

田禾青, 寇朝阳, 周俊杰, 余银生

Molecular dynamics simulation of structure and thermal properties of LiCl-KCl molten salt nanofluids

Heqing TIAN, Zhaoyang KOU, Junjie ZHOU, Yinsheng YU

表1 LiCl-KCl和Al2O3 的BMH势参数[17-18]

Table 1 BMH parameters for LiCl-KCl and Al2O3[17-18]

Pair Aij /(kcal/mol) ρij /nm σij /nm Cij /(nm6·kcal/mol) Dij /(nm8·kcal/mol) Li-Li 9.7266 0.03425 0.1632 1.0504×10-6 0.4317×10-8 Li-K 7.689 0.03396 0.2279 1.91641×10-5 1.22097×10-7 Li-Cl 6.687 0.03425 0.2401 2.87769×10-5 3.45326×10-7 K-K 6.0782 0.03367 0.2926 3.49639×10-4 3.453225×10-6 K-Cl 4.8626 0.03367 0.3048 6.90645×10-4 1.050356×10-5 Cl-Cl 3.6473 0.03402 0.317 1.6757854×10-3 3.3659592×10-5 Al-Al 0.066783 0.0068 0.15704 3.23548×10-4 0 Al-O 0.172715 0.0164 0.26067 7.9621×10-4 0 O-O 0.276344 0.0263 0.3643 1.959372×10-3 0