The microstructure, IR spectrum, as well as rotation dynamics of water molecule in sodium tetrafluoroborate （NaBF4）/water mixture at room temperatures were studied with molecular dynamics simulation. Different conce...The microstructure, IR spectrum, as well as rotation dynamics of water molecule in sodium tetrafluoroborate （NaBF4）/water mixture at room temperatures were studied with molecular dynamics simulation. Different concentrations of water （6.25%, 25.0%, 50.0%, 75.0%, 90.0%, and 99.6%） in NaBF4/water mixture were simulated to understand the structure and dynamics. It was shown that water molecules tend to be isolated from each other in mixtures with more ions than water molecules in both liquids. With increase of the molar fraction of water in the mixture, the rotation bands and the bending bands of water display red shift whereas the O-H stretch bands show blue shift, and the decay of the reorientation correlation function becomes slower. This suggests that the molecules are hindered and their motions are difficult and slow, due to the hydrogen-bond interactions and the inharmonic interactions between the interor intra-molecular modes.展开更多
This work provides a method to explore the transport property of the electrolyte aqueous solutions with one or two ionic liquids, especially focus on their electrical conductivity. The conductivities were measured for...This work provides a method to explore the transport property of the electrolyte aqueous solutions with one or two ionic liquids, especially focus on their electrical conductivity. The conductivities were measured for the ternary systems Na Cl–[C6mim][Cl](1-hexyl-3-methylimidazolium chloride)–H2O, [C6mim][BF4]–[C6mim][Cl]–H2O,Na NO3–[C6mim][BF4](1-hexyl-3-methylimidazolium tetrafluoroborate)–H2O, and [C4mim][BF4](1-butyl-3-methylimidazolium tetrafluoroborate)–[C6mim][BF4]–H2O, and their binary subsystems NaN O3–H2O, NaC l–H2O,[C6mim][BF4]–H2O, [C6mim][Cl]–H2O, and [C4mim][BF4]–H2O, respectively. The conductivities of the ternary systems were also determined using generalized Young's rule and semi-ideal solution theory in terms of the data of their binary solutions. The comparison showed that the two simple equations provide good predictions for conductivity of mixed electrolyte solutions and the mixed ionic liquid solutions based on the conductivity of their binary subsystems.展开更多
基金The authors are grateful to Professor Jiu-shu Shao at Beijing Normal University for his encourage and help reading the manuscript. We also would like to thank Prof. Jian-min Tao and Guo-bao Li for their kind help. This work was supported by the National Natural Science Foundation of China （No.50564006）, the Key program of Natural Science Foundation of Yunnan Provine （No.2005EOOO4Z）, the Natural Science Foundation of Yunnan Provine （No.2008E0049M）, the Foundation of the Education Department of Yunnan Province （No.07Z40082）, and the Foundation of Kunming University of Science and Technology （No.2007-16）.
文摘The microstructure, IR spectrum, as well as rotation dynamics of water molecule in sodium tetrafluoroborate （NaBF4）/water mixture at room temperatures were studied with molecular dynamics simulation. Different concentrations of water （6.25%, 25.0%, 50.0%, 75.0%, 90.0%, and 99.6%） in NaBF4/water mixture were simulated to understand the structure and dynamics. It was shown that water molecules tend to be isolated from each other in mixtures with more ions than water molecules in both liquids. With increase of the molar fraction of water in the mixture, the rotation bands and the bending bands of water display red shift whereas the O-H stretch bands show blue shift, and the decay of the reorientation correlation function becomes slower. This suggests that the molecules are hindered and their motions are difficult and slow, due to the hydrogen-bond interactions and the inharmonic interactions between the interor intra-molecular modes.
基金Supported by the National Natural Science Foundation of China(51066004)the Scientific Research Project of Higher Education Institutions of Inner Mongolia(NJZY14172)the Innovation Fund of Inner Mongolia Science and Technology(2011NCL060)
文摘This work provides a method to explore the transport property of the electrolyte aqueous solutions with one or two ionic liquids, especially focus on their electrical conductivity. The conductivities were measured for the ternary systems Na Cl–[C6mim][Cl](1-hexyl-3-methylimidazolium chloride)–H2O, [C6mim][BF4]–[C6mim][Cl]–H2O,Na NO3–[C6mim][BF4](1-hexyl-3-methylimidazolium tetrafluoroborate)–H2O, and [C4mim][BF4](1-butyl-3-methylimidazolium tetrafluoroborate)–[C6mim][BF4]–H2O, and their binary subsystems NaN O3–H2O, NaC l–H2O,[C6mim][BF4]–H2O, [C6mim][Cl]–H2O, and [C4mim][BF4]–H2O, respectively. The conductivities of the ternary systems were also determined using generalized Young's rule and semi-ideal solution theory in terms of the data of their binary solutions. The comparison showed that the two simple equations provide good predictions for conductivity of mixed electrolyte solutions and the mixed ionic liquid solutions based on the conductivity of their binary subsystems.
