基于分子动力学的熔盐热物性研究进展

付殿威, 张灿灿, 娜荷芽, 王国强, 吴玉庭, 鹿院卫

Review of the molecular dynamics of molten salt thermal physical properties

Dianwei FU, Cancan ZHANG, Heya NA, Guoqiang WANG, Yuting WU, Yuanwei LU

表1 熔盐分子动力学模拟势函数

Table 1 Molten salt molecular dynamic simulation potential functions

氯化物、硝酸根和碳酸根熔盐的模拟势函数
序号	势函数名称	应用类型	公式
1	Born-Mayer-Huggins-Tosi-Fumi^[24] (BMHFT)	$N a C l$	$ϕ_{i j} (r) = Z_{i} Z_{j} \frac{e^{2}}{r} + A_{i j} e x p [B (σ_{i} + σ_{j} - r)] - \frac{C_{i j}}{r^{6}} - \frac{D_{i j}}{r^{8}}$	(1)
1	Born-Mayer-Huggins-Tosi-Fumi^[24] (BMHFT)	$N a C l$	$A_{i j} = {(A_{i} A_{j})}^{\frac{1}{2}}, C_{i j} = {(C_{i} C_{j})}^{\frac{1}{2}}, \frac{2}{ρ_{i j}} = \frac{1}{ρ_{i}} + \frac{1}{ρ_{j}}$	(2)
2	Born-Mayer-Huggins-Tosi-Fumi^[25](BMHFT)	$N a C l$	$Φ = Z_{i} Z_{j} \frac{e^{2}}{4 π ε ε_{0} r} + B_{i j} e x p [- \frac{r - σ_{i j}}{β_{i j}}] - \frac{C_{i j}}{r^{6}} - \frac{D_{i j}}{r^{8}}$	(3)
3	Born-Mayer-Huggins^[26](BMH)	$N a C l$ $- K C l$	$E_{i j} = A_{i j} e^{\frac{σ_{i j} - r_{i j}}{ρ}} - \frac{C_{i j}}{r_{i j}^{6}} - \frac{D_{i j}}{r_{i j}^{8}}$	(4)
4	Born–Mayer–Huggins^[27-28](BMH)	$N a C l$ $- L i C l$ $- K C l$ $L i C l$ $- K C l$ $N a C l$ $- K C l$ $N a_{2} C O_{3}$ $- K_{2} C O_{3}$	$U_{i j} = \frac{q_{i} q_{j}}{r_{i j}} + A_{i j} e x p (\frac{σ_{i j} - r_{i j}}{ρ}) - \frac{C_{i j}}{r_{i j}^{6}} - \frac{D_{i j}}{r_{i j}^{8}}$	(5)
5	Born-Mayer^[29]	$N a_{2} C O_{3}$ $- K_{2} C O_{3}$ $L i_{2} C O_{3}$	$u (r_{i j}) = \frac{z_{i} z_{j} e^{2}}{r_{i j}} + b (1 + \frac{z_{i}}{n_{i}} + \frac{z_{j}}{n_{j}}) e x p [α (σ_{i} + σ_{j} - r_{i j})]$	(6)
6	Busing^[30]	$Z n C l_{2}$ $Z n C l_{2}$ $- K C l$	$φ_{i j} = - \frac{Z_{i} Z_{j}}{r_{i j}} + f (ρ_{i} + ρ_{j}) e x p [\frac{R_{i} + R_{j} - r_{i j}}{ρ_{i} + ρ_{j}}]$	(7)
7	Buckingham^[31]+Coulomb^[32]	$N a N O_{3}$	$U_{B u c k i n g h a m} = \sum_{i} \sum_{i \neq j} A_{i j} e^{\frac{- r_{i j}}{ρ_{i j}}} - \frac{C_{i j}}{r_{i j}^{6}}, r_{i j} < r_{c}$	(8)
7	Buckingham^[31]+Coulomb^[32]	$N a N O_{3}$	$U_{C o u l o m b} = \sum_{i} \sum_{i \neq j} \frac{q_{i} q_{j}}{ε r_{i j}}, r_{i j} < r_{c}$	(9)
8	Buckingham^[33]	$N a N O_{3}$ $- K N O_{3}$ $K_{2} C O_{3}$ $- L i N O_{3}$ $N a N O_{3}$ $- K N O_{3}$ $- N a N O_{2}$	$E = A_{i j} e^{\frac{- r_{i j}}{ρ_{i j}}} - \frac{C_{i j}}{r_{i j}^{6}} + \frac{q_{i} q_{j}}{4 π ε_{0} r_{i j}}$	(10)
9	Lennard-Jones^[34](LJ)	$N a N O_{3}$ $- K N O_{3}$ $N a C l$	$E (r) = \frac{q_{i} q_{j}}{r} + 4 ε [{(\frac{σ}{r})}^{12} - {(\frac{σ}{r})}^{6}]$	(11)
9	Lennard-Jones^[34](LJ)	$N a N O_{3}$ $- K N O_{3}$ $N a C l$	$σ_{i j} = \frac{σ_{i} + σ_{j}}{2}, ε_{i j} = \sqrt[]{ε_{i} ε_{j}}$	(12)