The structure and dynamics of water in a thick film on an ionic surface are studied by molecular dynamic simulations. We find that there is a dense monolayer of water molecules in the vicinity of the surface. Water mo...The structure and dynamics of water in a thick film on an ionic surface are studied by molecular dynamic simulations. We find that there is a dense monolayer of water molecules in the vicinity of the surface. Water molecules within this layer not only show an upright hydrogen-down orientation, but also an upright hydrogen-up orientation. Thus, water molecules in this layer can form hydrogen bonds with water molecules in the next layer. Therefore, the two-dimensional hydrogen bond network of the first layer is disrupted, mainly due to the 0 atoms in this layer, which are affected by the next layer and are unstable. Moreover, these water molecules exhibit delayed dynamic behavior with relatively long residence time compared with those bulk-like molecules in the other layers. Our study should be halpful to further understand the influence of water film thickness on the interfacial water at the solid-liquid interface.展开更多
Water confined into the interior channels of narrow carbon nanotubes or transmembrane proteins can form collectively oriented molecular chains held together by tight hydrogen bonds. We develop a quasi-one-dimensional ...Water confined into the interior channels of narrow carbon nanotubes or transmembrane proteins can form collectively oriented molecular chains held together by tight hydrogen bonds. We develop a quasi-one-dimensional model for a chain of water molecules which interact with each other via the Coulomb and power-like repulsive interactions. We explore the equilibrium property of the water chain and derive an exact analytical expression for the total interaction energy of the water chain, denoted by W（0）int. It is found that W（0）int is minimal when the distance between the two neighboring water molecules in a hydrogen-bonded chain is equal to 0.265 nm. The model is expected to be useful for studying analytically the properties of single-file water molecules inside water channels, such as the concerted motion of water molecules.展开更多
We investigate the morphology and wettability of [Bmira][PF6] ionic liquid （IL） on a highly oriented pyrolitic graphite （HOPG） substrate using atomic force microscopy. Thin films, nanometer-sized droplets, and ＂d...We investigate the morphology and wettability of [Bmira][PF6] ionic liquid （IL） on a highly oriented pyrolitic graphite （HOPG） substrate using atomic force microscopy. Thin films, nanometer-sized droplets, and ＂drop-onlayer＂ structures of the IL are found on the substrate. Films with a thickness of up to 2nm （about 4 IL layers） show the solid-like behavior. In contrast, a dewetting phenomenon is observed for thicker IL films, indicating that the IL films retain liquid properties. The contact angle of a buck IL droplet on the HOPG is measured to be about 35°. The wettability of the bulk IL droplet on the HOPG is found to be quite different from that of IL films. These results indicate that the IL molecules can be organized into various micro-morphologies when they are confined to a solid substrate and show characteristic behavior at nanometer scales.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 10975175, 90923002, and 21073222)the Postdoctoral Science Foundation of China (Grant No. 20100480645)+1 种基金the Postdoctoral Scientific Program of Shanghai, China (Grant No. 11R21418100)Chinese Academy of Sciences(Grant No. KJCX2-EW-N03)
文摘The structure and dynamics of water in a thick film on an ionic surface are studied by molecular dynamic simulations. We find that there is a dense monolayer of water molecules in the vicinity of the surface. Water molecules within this layer not only show an upright hydrogen-down orientation, but also an upright hydrogen-up orientation. Thus, water molecules in this layer can form hydrogen bonds with water molecules in the next layer. Therefore, the two-dimensional hydrogen bond network of the first layer is disrupted, mainly due to the 0 atoms in this layer, which are affected by the next layer and are unstable. Moreover, these water molecules exhibit delayed dynamic behavior with relatively long residence time compared with those bulk-like molecules in the other layers. Our study should be halpful to further understand the influence of water film thickness on the interfacial water at the solid-liquid interface.
基金Supported by the National Natural Science Foundation of China under Grant No 10604060, and the Shanghai Supercomputer Center of China.
文摘Water confined into the interior channels of narrow carbon nanotubes or transmembrane proteins can form collectively oriented molecular chains held together by tight hydrogen bonds. We develop a quasi-one-dimensional model for a chain of water molecules which interact with each other via the Coulomb and power-like repulsive interactions. We explore the equilibrium property of the water chain and derive an exact analytical expression for the total interaction energy of the water chain, denoted by W（0）int. It is found that W（0）int is minimal when the distance between the two neighboring water molecules in a hydrogen-bonded chain is equal to 0.265 nm. The model is expected to be useful for studying analytically the properties of single-file water molecules inside water channels, such as the concerted motion of water molecules.
基金Supported by the Knowledge Innovation Project of Chinese Academy of Sciences （KJCX2.YW.H06 and KJCX2.YW.M03）, the National Natural Science Foundation of China under Grant Nos 10975175 and 90923002, the National Basic Research Program of China under Grant No 2007CB936000, and the Ministry of Health of China （2009ZX10004-301）.
文摘We investigate the morphology and wettability of [Bmira][PF6] ionic liquid （IL） on a highly oriented pyrolitic graphite （HOPG） substrate using atomic force microscopy. Thin films, nanometer-sized droplets, and ＂drop-onlayer＂ structures of the IL are found on the substrate. Films with a thickness of up to 2nm （about 4 IL layers） show the solid-like behavior. In contrast, a dewetting phenomenon is observed for thicker IL films, indicating that the IL films retain liquid properties. The contact angle of a buck IL droplet on the HOPG is measured to be about 35°. The wettability of the bulk IL droplet on the HOPG is found to be quite different from that of IL films. These results indicate that the IL molecules can be organized into various micro-morphologies when they are confined to a solid substrate and show characteristic behavior at nanometer scales.
