基于分子动力学的熔盐热物性研究进展

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2 相关计算公式

Table 2 Correlation formula

序号	名称	公式
1	径向分布函数RDF	$g_{α β} (r) = \frac{1}{4 π ρ_{β} r^{2}} [\frac{d N_{α β} (r)}{d r}]$	(13)
2	配位数N(r)	$N_{α β} (r) = 4 π ρ_{β} \int_{0}^{r_{m i n}} g_{α β (r) r^{2} d r}$	(14)
3	均方位移MSD	$M_{u} (t) = 〈{\|r (t) - r (0)\|}^{2}〉$	(15)
4	自扩散系数D^[35]	$D_{u} = \frac{1}{6} \frac{d M_{u} (t)}{d t}$	(16)
5	角分布函数ADF	$θ_{i j k} = 〈c o s^{- 1} (\frac{r_{i j}^{2} + r_{i k}^{2} - r_{j k}^{2}}{2 r_{i j} r_{i k}})〉$	(17)
6	密度^[36]	$ρ = \frac{N M}{V N_{A}}$	(18)
7	比热容	$C_{p} = Q / Δ T$	(19)
8	剪切黏度^{[24, 37]}	$η = \frac{1}{k_{B} T V} \int_{0}^{\infty} 〈P_{x y} (0) P_{x y} (t)〉 d t$	(20)
8	剪切黏度^{[24, 37]}	$P_{x y} (t) = \sum_{i = 1}^{N} [m_{i} v_{x i} v_{y i} + \frac{1}{2} \sum_{j \neq i} x_{i j} f_{y} (r_{i j})]$	(21)
9	热导率	$j_{z} = - λ_{T} \frac{\partial T}{\partial z}$	(22)
9	热导率	$λ_{T} = - \frac{\sum_{t r a n s f e r} \frac{m}{2} (v_{h o t}^{2} - v_{c o l d}^{2})}{2 t L_{x} L_{y} (\partial T / \partial z)}$	(23)
10	离子电导率^[38]	$λ_{z} = \frac{1}{3 V k_{B} T} \int_{0}^{\infty} 〈J_{z} (0) J_{z} (t)〉 d t$	(24)
11	键能^[39]	$E = K_{b} (r - r_{0})^{2} + K_{a} (θ - θ_{0})^{2} + K_{u b} (r - r_{u b})^{2}$	(25)