Guo-cai Tian, Jian Li, Yi-xin Hua. Simulation Study on the Structure and Dynamics of Water in Sodium Tetrafluoroborate/Water[J]. Chinese Journal of Chemical Physics , 2009, 22(5): 460-466. doi: 10.1088/1674-0068/22/05/460-466
Citation: Guo-cai Tian, Jian Li, Yi-xin Hua. Simulation Study on the Structure and Dynamics of Water in Sodium Tetrafluoroborate/Water[J]. Chinese Journal of Chemical Physics , 2009, 22(5): 460-466. doi: 10.1088/1674-0068/22/05/460-466

Simulation Study on the Structure and Dynamics of Water in Sodium Tetrafluoroborate/Water

doi: 10.1088/1674-0068/22/05/460-466
Funds:  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.2005E0004Z), the Natural Science Founda-tion of Yunnan Provine (No.2008E0049M), the Founda-tion of the Education Department of Yunnan Province (No.07Z40082), and the Foundation of Kunming Uni-versity of Science and Technology (No.2007-16).
  • Received Date: 2009-05-18
  • The microstructure, IR spectrum, as well as rotation dynamics of water molecule in sodium tetrafluoroborate (NaBF4)/water mixture at room temperatures were studied with molec-ular 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 structureand dynamics. It was shown that water molecules tend to be isolated from each other inmixtures with more ions than water molecules in both liquids. With increase of the molarfraction of water in the mixture, the rotation bands and the bending bands of water displayred shift whereas the O-H stretch bands show blue shift, and the decay of the reorientationcorrelation function becomes slower. This suggests that the molecules are hindered and theirmotions are difficult and slow, due to the hydrogen-bond interactions and the inharmonicinteractions between the inter- or intra-molecular modes.
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Simulation Study on the Structure and Dynamics of Water in Sodium Tetrafluoroborate/Water

doi: 10.1088/1674-0068/22/05/460-466
Funds:  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.2005E0004Z), the Natural Science Founda-tion of Yunnan Provine (No.2008E0049M), the Founda-tion of the Education Department of Yunnan Province (No.07Z40082), and the Foundation of Kunming Uni-versity of Science and Technology (No.2007-16).

Abstract: The microstructure, IR spectrum, as well as rotation dynamics of water molecule in sodium tetrafluoroborate (NaBF4)/water mixture at room temperatures were studied with molec-ular 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 structureand dynamics. It was shown that water molecules tend to be isolated from each other inmixtures with more ions than water molecules in both liquids. With increase of the molarfraction of water in the mixture, the rotation bands and the bending bands of water displayred shift whereas the O-H stretch bands show blue shift, and the decay of the reorientationcorrelation function becomes slower. This suggests that the molecules are hindered and theirmotions are difficult and slow, due to the hydrogen-bond interactions and the inharmonicinteractions between the inter- or intra-molecular modes.

Guo-cai Tian, Jian Li, Yi-xin Hua. Simulation Study on the Structure and Dynamics of Water in Sodium Tetrafluoroborate/Water[J]. Chinese Journal of Chemical Physics , 2009, 22(5): 460-466. doi: 10.1088/1674-0068/22/05/460-466
Citation: Guo-cai Tian, Jian Li, Yi-xin Hua. Simulation Study on the Structure and Dynamics of Water in Sodium Tetrafluoroborate/Water[J]. Chinese Journal of Chemical Physics , 2009, 22(5): 460-466. doi: 10.1088/1674-0068/22/05/460-466

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