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水蒸气凝结是自然界中一种普遍存在的物理现象, 在各类工业生产过程中扮演着重要的角色. 因此, 针对水蒸气凝结过程的调控机制, 近年来受到学者们广泛关注. 本文采用分子动力学模拟方法以铜表面为研究对象, 构建二级微结构模型进行水蒸气凝结行为的研究, 讨论了不同几何特性对凝结过程的影响. 发现随着柱宽度或柱高比的增大, 凝结量先增大后减小; 随着柱间距的增大凝结量随之减小; 第2级微结构形状对凝结能力的提升由强至弱依次为圆柱、矩形、圆台, 第1级微结构形状对凝结能力的提升由强至弱依次为矩形、圆柱、圆台; 水蒸气凝结受第1和第2级微结构的共同影响.Steam condensation is a common physical phenomenon in nature and plays an important role in various industrial processes. Therefore, the regulation mechanism of steam condensation process has been widely concerned by scholars in recent years. In this paper, the molecular dynamics simulation method is used to study the vapor condensation behavior of copper surface by establishing a secondary microstructure model. The influences of different geometrical characteristics on the condensation process are discussed by analyzing the nucleation and merging time of droplets, the vapor condensation snapshot, the total number of condensed water molecules, and the total number of water molecules in the maximum condensed drop. With the increase of column width or column height ratio, the molecular weight of the total condensed water first increases and then decreases.
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Keywords:
- molecular dynamics /
- vapor condensation /
- secondary microstructure /
- nanostructure
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图 2 不同微柱几何表面俯视图和正视图 (a) 改变柱高度; (b) 改变柱间距; (c) 改变柱高度; (d) 改变柱形状
Fig. 2. Top view and front view of different micro-column geometric surfaces: (a) Change the height of the column; (b) change of column spacing; (c) change the height of the column; (d) change the shape of the column.
图 3 二级微结构表面水蒸气凝结的物理模型
Fig. 3. Physical model of steam condensation on the surface of secondary microstructure.
图 5 不同形态下的液滴形态主视图 (a) 初始形态下的正方体液滴(b) 无外界作用的液滴形态 (c) 有铜板作用的液滴形态
Fig. 5. Droplet morphology in different morphology main view: (a) Cuboid droplet in initial morphology; (b) droplet morphology without external action; (c) droplet morphology with copper plate action.
图 6 铜板壁面真实层温度随时间的变化
Fig. 6. Change of real layer temperature of copper plate wall with time.
图 8 不同柱宽度条件下, 凝结水分子总数与时间的关系
Fig. 8. Relationship between the total number of condensed water molecules and time under different column widths.
图 9 不同柱高比条件下, 凝结水分子总数与时间的关系
Fig. 9. The relationship between the total number of condensed water molecules and time under different column height ratio.
图 10 不同柱结构条件下, 凝结水分子总数与时间的关系
Fig. 10. Relationship between the total number of condensed water molecules and time under different column structure conditions.
图 14 不同柱宽度条件下, 二级微结构表面不同时刻液滴行为快照
Fig. 14. A snapshot of droplet behavior on the surface of secondary microstructure at different times under different column widths.
图 15 不同柱间距条件下, 二级微结构表面不同时刻液滴行为快照
Fig. 15. A snapshot of droplet behavior on the surface of secondary microstructures at different times under different column spacing conditions.
图 16 不同柱间距条件下, 二级微结构表面不同时刻液滴行为快照
Fig. 16. A snapshot of droplet behavior on the surface of secondary microstructures at different times under different column spacing conditions.
图 17 不同柱宽度条件下, 最大凝结液滴内水分子总数与时间的关系
Fig. 17. Relationship between the total number of water molecules in the maximum condensed drop and time under different column widths.
图 18 不同柱间距条件下, 最大凝结液滴内水分子总数与时间的关系
Fig. 18. Relationship between the total number of water molecules in the maximum condensed drop and time at different column spacing.
图 19 不同柱高比条件下, 最大凝结液滴内水分子总数与时间的关系
Fig. 19. Relationship between the total number of water molecules in the maximum condensed drop and time under different column height ratios.
表 1 L-J势函数内各原子模拟参数
Table 1. Simulation parameters of each atom in L-J potential function.
ε/eV σ/Å 电荷/e H—H 0 0 0.5242 O—O 0.0070 3.1644 –1.0484 Cu-1—H 0 0 0 Cu-1—O 0.0216 2.2307 0 Cu-1—Cu-1 0.5203 2.2973 0 Cu-2—H 0 0 0 Cu-2—O 0.0144 2.2307 0 Cu-2—Cu-2 0.5203 2.2973 0 
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