Fig. 1. Infinite long liquid column simulation system.无限长液柱模拟体系

Fig. 2. Schematic diagram of water drop outline: (a) Scatter plot of water drop boundary; (b) the distribution of density along the center axis of droplet with height.水滴轮廓示意图　(a)水滴边界散点图; (b)水滴中心轴上密度随高度的分布

Fig. 3. Comparison of contact angle between the experimental results and the molecular dynamics simulational results.分子动力学模拟测量接触角与实验结果的对比

Fig. 4. Changes of contact angles over number of water molecules inside systems: (a) The relationship between the contact angle and the number of water molecules in an infinite length liquid column system; (b) the relationship between the contact angle and the number of water molecules in three-dimensional droplet system.不同体系中接触角随水分子数目的变化　(a)无限长液柱状模拟体系中接触角与水分子数目的关系; (b)三维液滴状模拟体系中接触角与水分子数目的关系

Fig. 5. Schematic diagram of infinite long liquid column simulation system.无限长液柱模拟体系的示意图

Fig. 6. Water molecule density distribution of the central axis of the water droplet along the z axis: (a) The system with 3528 water molecules; (b) the system with 5000 water molecules; (c) the system with 6728 water molecules; (d) the system with 8712 water molecules. 水滴中心轴上沿z轴方向的水分子密度分布图　(a)水分子数目为3528; (b)水分子数目为5000; (c)水分子数目为6728; (d)水分子数目为8712

Fig. 7. Water molecule density distribution of the central axis of the water droplet along the z axis on different basement: (a) The basement is grapheme; (b) the basement is copper; (c) the basement is silicon dioxide. 不同基底上水滴中心轴处水分子密度随高度的分布图　(a)基底为石墨烯; (b)基底为铜; (c)基底为二氧化硅

Fig. 8. The angle θ between the hydroxyl bond and the vertical base direction in water molecules. 水分子中氢氧键与垂直基底方向的夹角θ

Fig. 9. Frequency distribution diagram of cosθ between O—H bond in water molecule and vertical base direction in systems with different bases: (a) The basement is copper; (b) the basement is silicon dioxide; (c) the basement is graphene.不同基底上水分子中O—H键与垂直基底方向夹角余弦cosθ的频率分布图　(a)基底为铜; (b)基底为二氧化硅; (c)基底为石墨烯

Fig. 10. The distribution of water molecules in different substrates: (a) A local view of the arrangement of water molecules on silicon dioxide substrate; (b) a local view of the arrangement of water molecules on a single graphene substrate.不同基底上水分子排布情况　(a)二氧化硅基底上水分子排布的局部视图; (b)单层石墨烯上水分子排布的局部视图

Fig. 11. Frequency distribution diagram of the angle between hydrogen bond in water molecule and vertical base direction in systems with different bases: (a) The formation of hydrogen bonds between water molecules and a single graphene substrate; (b) the formation of hydrogen bonds between water molecules and silicon dioxide substrate; (c) cosine frequency of the angle between the hydrogen bond on a single graphene and the vertical direction of the base; (d) cosine frequency of the angle between the hydrogen bond on silicon dioxide and the vertical direction of the base.不同基底表面氢键的排布情况　(a)单层石墨烯与水分子之间的氢键; (b)二氧化硅与水分子之间的氢键; (c)单层石墨烯表面氢键与垂直基底方向夹角余弦cosφ的分布频率; (d)二氧化硅表面氢键与垂直基底方向夹角余弦cosφ的分布频率

Fig. 12. Contact angle on the substrate before and after graphene addition^[5]: (a) Copper base surface; (b) silicon dioxide base surface 添加石墨烯前后基底上的接触角^[5] 　(a)铜基底; (b)二氧化硅基底

Fig. 13. The change of the distribution of water molecule density along the central axis of droplet after graphene was added to copper base: (a) With graphene added to copper surface; (b) without graphene added to copper surface.铜基底添加石墨烯后水分子密度随高度分布图的变化　(a)添加一层石墨烯后; (b)未添加石墨烯

Fig. 14. The change of water molecule arrangement on the surface of substrate after adding graphene to copper: (a) Frequency distribution of cosθ in water molecule closest to the substrate and within a thickness of 1 Å after graphene added on the copper base; (b) frequency distribution of cos θ in water molecule closest to the substrate and within a thickness of 1 Å on copper base; (c) a local view of the arrangement of water molecules on copper substrate with graphene added to it; (d) a local view of the arrangement of water molecules on copper substrate. 铜添加石墨烯后基底表面水分子排布情况的变化　(a)铜添加石墨烯后最靠近基底1 Å范围内cos θ的分布频率; (b)铜表面最靠近基底1 Å范围内cos θ的分布频率; (c)铜添加石墨烯后表面水分子排布的局部视图; (d)铜表面水分子排布的局部视图

Fig. 15. Change of the distribution of water molecule density along the central axis of droplet before and after graphene added to silicon dioxide base: (a) With graphene added to silicon dioxide surface; (b) without graphene added to silicon dioxide surface.二氧化硅基底添加石墨烯前后水分子密度随高度分布的变化　(a)添加一层石墨烯; (b)未添加石墨烯

Fig. 16. Change of water molecule arrangement on the surface of substrate after adding graphene to silicon dioxide: (a) Frequency distribution of cosθ in water molecule closest to the substrate and within a thickness of 1 Å after graphene was added on silicon dioxide base; (b) frequency distribution of cos θ in water molecule closest to the substrate and within a thickness of 1 Å on silicon dioxide base; (c) a local view of the arrangement of water molecules and hydrogen bonds on silicon dioxide substrate with graphene added to it; (d) a local view of the arrangement of water molecules and hydrogen bonds on silicon dioxide substrate. 二氧化硅添加石墨烯后基底表面水分子排布情况的变化　(a)二氧化硅添加石墨烯后最靠近基底1 Å范围内cos θ的分布频率; (b)二氧化硅表面最靠近基底1 Å范围内cos θ的分布频率; (c)二氧化硅添加石墨烯后表面水分子排布的局部视图; (d)二氧化硅表面水分子排布的局部视图

Fig. 17. The change of cosine frequency of the angle between the hydrogen bond on the base surface and the vertical direction of the base before and after adding graphene to silicon dioxide: (a) Silicon dioxide with a single graphene above as the basement; (b) silicon dioxide as the basement.二氧化硅添加石墨烯前后基底表面氢键与垂直基底方向的夹角φ的余弦分布频率　(a)基底为二氧化硅表面添加一层石墨烯 (d)基底为二氧化硅