壁面电荷对铜表面冰黏附的影响研究

doi:10.11949/0438-1157.20221169

摘要/Abstract

摘要：

在过冷水式动态冰蓄冷中，低温换热表面上的冰黏附是系统稳定运行的主要威胁。研究表明，冰和换热表面的界面区域具有一层准液体层，其厚度是影响黏附强度的主要因素。壁面荷电可能增加冰的准液体层厚度，达到降低黏附强度的作用。因此，在同一水分子体系温度（T=255 K）的不同壁面荷电条件下，进行了铜壁面上黏附冰的平衡和脱附的分子动力学模拟，得到了黏附冰的准液体层厚度以及黏附强度。结果表明，相较于壁面不带电荷的工况，壁面电荷密度Q_static=±0.1123 e/nm²且保持不变时，准液体层的厚度变化很小，冰的黏附强度由于壁面与水分子之间的库仑相互作用增强而增大；当铜壁面采用脉冲荷电Q_period=±0.1123 e/nm²时，冰的准液体层厚度显著增加，黏附强度在可减小范围内减小31.9%。因此，壁面脉冲荷电是一种有效的降低冰黏附强度的方式。

关键词: 分子模拟, 准液体层, 冰黏附, 壁面电荷, 界面区域, 序参量

Abstract:

In the dynamic ice storage of supercooled water, the ice adhesion on the low temperature heat exchange surface is the main threat to the stable operation of the system. Studies have shown that the interfacial region of ice and heat exchange surface has a quasi-liquid layer whose thickness is the main factor affecting the adhesion strength. The wall charging may increase the thickness of the quasi-liquid layer of ice and reduce the adhesion strength. Therefore, the molecular dynamics simulation of the equilibrium and stripping of the adhering ice on the copper wall was carried out under different wall charging conditions at the same water molecular system temperature (T=255 K), and the thickness of the quasi-liquid layer of adhering ice and adhesion strength was obtained. The results show that, compared with the case where the wall is uncharged, when the wall charge density Q_static=±0.1123 e/nm² and remains constant, the thickness of the quasi-liquid layer changes little, and the adhesion strength of ice increases due to the enhanced Coulomb interaction between the wall surface and water molecules. When the copper wall is charged with pulse Q_period=±0.1123 e/nm², the thickness of the quasi-liquid layer of ice increases significantly, and the adhesion strength decreases by 31.9% within the range that can be reduced. Therefore, wall pulse charging is an effective way to reduce the strength of ice adhesion.

Key words: molecular simulation, quasi-liquid layer, ice adhesion, wall charge, interface area, order parameters

中图分类号:

TQ 028.8

蔡文豪, 许雄文. 壁面电荷对铜表面冰黏附的影响研究[J]. 化工学报, 2022, 73(12): 5517-5525.

Wenhao CAI, Xiongwen XU. Influence of wall charge on ice adhesion on copper surface[J]. CIESC Journal, 2022, 73(12): 5517-5525.

图/表 12

表1 水分子模型参数（TIP4P/ICE）

Table 1 Model parameters of water molecule（TIP4P/ICE）

M_O/(g/mol)	M_H/(g/mol)	q_O/e	q_H/e	l_OM/Å	r₀/Å	θ₀/(°)
15.9994	1.008	-1.1794	0.5897	0.1577	0.9572	104.5

表2 各组分之间的相互作用参数

Table 2 Interaction parameters between components

组分	ε/(kcal/mol)	σ/Å
O-O	0.2108	3.1668
Cu-O	0.1853	2.7523
Cu-H, O-H, H-H	0	0

图1 物理模型建模过程

Fig.1 Modeling process of physical model

图2 铜板荷电时的模型图（红色铜原子带正电荷，蓝色铜原子带负电荷）

Fig.2 Model diagram of charged copper plate (copper atoms in red are positively charged, and copper atoms in blue are negatively charged)

图3 下铜板原子的荷电量时变关系

Fig.3 The time-varying relationship of the charge of the lower copper plate atoms

图4 冰和过冷水Q6的概率密度函数图

Fig.4 Probability density function of Q6 of ice and water

图5 外加拉力使冰块脱附示意图

Fig.5 Schematic diagram of applying tension to make ice block desorb

图6 类冰水分子数目随时间的变化及对应时刻的模型快照（黄铜色为铜原子，红色为类液水分子，蓝色为类冰水分子，白色为氢原子）

Fig.6 Time-dependent changes in the number of ice-like water molecules and model snapshots at corresponding moments (brass are copper atoms, red are “liquid” water molecules, blue are “solid” water molecules, and white are hydrogen atoms)

图7 T=255 K，Qperiod=±0.1123 e/nm2，t=33.5 ns时，不同外加法向应力下的脱附模拟中冰块质心的位置变化

Fig.7 The position change of the ice mass center in the stripping simulation under different applied normal stress when T=255 K, Qperiod=±0.1123 e/nm2,t=33.5 ns

图8 T=255 K，Qperiod=±0.1123 e/nm2，t=33.5~42.5 ns时，各个冰块构型在不同外加法向应力下的脱附情况

Fig.8 Stripping of ice under different applied normal stresses when T=255 K，Qperiod=±0.1123 e/nm2，t=33.5~42.5 ns

图9 不同工况下的脱离应力以及黏附强度

Fig.9 Detaching stress and adhesion strength under different conditions

图10 体系平衡时的冰块静态结构（虚线为区分冰和水的阈值，虚线之上为冰，虚线之下为水）

Fig.10 The static structure of the ice cube when the system is in equilibrium (the dotted line is the threshold for distinguishing ice and water； above the dotted line is ice, and below the dotted line is water)

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