It has been well acknowledged that molecular water structures at the interface play an important role in the surface properties, such as wetting behavior or surface frictions. Using molecular dynamics simulation, we s...It has been well acknowledged that molecular water structures at the interface play an important role in the surface properties, such as wetting behavior or surface frictions. Using molecular dynamics simulation, we show that the water self-diffusion on the top of the first ordered water layer can be enhanced near a super-hydrophilic solid surface. This is attributed to the fewer number of hydrogen bonds between the first ordered water layer and water molecules above this layer, where the ordered water structures induce much slower relaxation behavior of water dipole and longer lifetime of hydrogen bonds formed within the first layer.展开更多
Using molecular dynamics simulations, we have revealed a novel wetting phenomenon with a droplet on composite structures formed by embedded water into(111) surface of β-cristobalite hydroxylated silica. This can be a...Using molecular dynamics simulations, we have revealed a novel wetting phenomenon with a droplet on composite structures formed by embedded water into(111) surface of β-cristobalite hydroxylated silica. This can be attributed to the formation of a composite structure composed of embedded water molecules and the surface hydroxyl(–OH) groups,which reduces the number of hydrogen bonds between the composite structure and the water droplet above the composite structure. Interestingly, a small uniform strain(±3%) applied to the crystal lattice of the hydroxylated silica surface can result in a notable change of the contact angles(> 40°) on the surface. The finding provides new insights into the correlation between the molecular-scale interfacial water structures and the macroscopic wettability of the hydroxylated silica surface.展开更多
基金supported by the National Natural Science Foundation of China(Grant Nos.11290164,11674345,and U1532260)the Key Research Program of Chinese Academy of Sciences(Grant Nos.KJZD-EW-M03 and QYZDJ-SSW-SLH019)+3 种基金the Youth Innovation Promotion Association,Chinese Academy of Sciences,the Shanghai Supercomputer Center of Chinathe Computer Network Information Center of Chinese Academy of Sciencesthe Special Program for Applied Research on Super Computation of the NSFC–Guangdong Joint Fund(the second phase)China
文摘It has been well acknowledged that molecular water structures at the interface play an important role in the surface properties, such as wetting behavior or surface frictions. Using molecular dynamics simulation, we show that the water self-diffusion on the top of the first ordered water layer can be enhanced near a super-hydrophilic solid surface. This is attributed to the fewer number of hydrogen bonds between the first ordered water layer and water molecules above this layer, where the ordered water structures induce much slower relaxation behavior of water dipole and longer lifetime of hydrogen bonds formed within the first layer.
基金Project supported by the National Natural Science Foundation of China (Grant No.11674345)the Key Research Program of Chinese Academy of Sciences(Grant No. QYZDJ-SSW-SLH019)the Fundamental Research Funds for the Central Universities,China。
文摘Using molecular dynamics simulations, we have revealed a novel wetting phenomenon with a droplet on composite structures formed by embedded water into(111) surface of β-cristobalite hydroxylated silica. This can be attributed to the formation of a composite structure composed of embedded water molecules and the surface hydroxyl(–OH) groups,which reduces the number of hydrogen bonds between the composite structure and the water droplet above the composite structure. Interestingly, a small uniform strain(±3%) applied to the crystal lattice of the hydroxylated silica surface can result in a notable change of the contact angles(> 40°) on the surface. The finding provides new insights into the correlation between the molecular-scale interfacial water structures and the macroscopic wettability of the hydroxylated silica surface.
