The microscopic behaviors of a water layer on different monolayers （SAMs） are studied by molecular dynamics hydrophilic and hydrophobic surfaces of well ordered self-assembled simulations. The SAMs consist of 18-car...The microscopic behaviors of a water layer on different monolayers （SAMs） are studied by molecular dynamics hydrophilic and hydrophobic surfaces of well ordered self-assembled simulations. The SAMs consist of 18-carbon alkyl chains bound to a silicon（111） substrate, and the characteristic of its surface is tuned from hydrophobic to hydrophilic by using different terminal functional groups （-CH3, -COOH）. In the simulation, the properties of water membranes adjacent to the surfaces of SAMs were reported by comparing pure water in mobility, structure, and orientational ordering of water molecules. The results sug- gest that the mobility of water molecules adjacent to hydrophilic surface becomes weaker and the molecules have a better or- dering. The distribution of hydrogen bonds indicates that the number of water-water hydrogen bonds per water molecule tends to be lower. However, the mobility of water molecules and distribution of hydrogen bonds of a water membrane in hydropho- bic system are nearly the same as those in pure water system. In addition, hydrogen bonds are mainly formed between the hy- droxyl of the COOH group and water molecules in a hydrophilic system, which is helpful in understanding the structure of in- terfacial water.展开更多
基金financially supported by the National Science Foundation of Shandong Province (ZR2011BZ0003)the National Natural Science Foundation of China (21173128)
文摘The microscopic behaviors of a water layer on different monolayers （SAMs） are studied by molecular dynamics hydrophilic and hydrophobic surfaces of well ordered self-assembled simulations. The SAMs consist of 18-carbon alkyl chains bound to a silicon（111） substrate, and the characteristic of its surface is tuned from hydrophobic to hydrophilic by using different terminal functional groups （-CH3, -COOH）. In the simulation, the properties of water membranes adjacent to the surfaces of SAMs were reported by comparing pure water in mobility, structure, and orientational ordering of water molecules. The results sug- gest that the mobility of water molecules adjacent to hydrophilic surface becomes weaker and the molecules have a better or- dering. The distribution of hydrogen bonds indicates that the number of water-water hydrogen bonds per water molecule tends to be lower. However, the mobility of water molecules and distribution of hydrogen bonds of a water membrane in hydropho- bic system are nearly the same as those in pure water system. In addition, hydrogen bonds are mainly formed between the hy- droxyl of the COOH group and water molecules in a hydrophilic system, which is helpful in understanding the structure of in- terfacial water.
