| Influence of temperature on the structure of liquid water |
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| 作者姓名： | 顾健德 田安民 鄢国森 |
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| 作者单位： | Department of Chemistry，Sichuan University，Chengdu 610064，China，Department of Chemistry，Sichuan University，Chengdu 610064，China，Department of Chemistry，Sichuan University，Chengdu 610064，China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China，the Special Research Foundation of Doctoral Education of China |
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| 摘 要： | Molecular dynamics simulations have been carried out for liquid water at 7 different temperatures to understand the nature of hydrogen bonding at molecular level through the investigation of the effects of temperature on the geometry of water molecules. The changes in bond length and bond angle of water molecules from gaseous state to liquid state have been observed, and the change in the bond angle of water molecules in liquid against temperature has been revealed, which has not been seen in literature so far. The analysis of the radial distribution functions and the coordinate numbers shows that, on an average, each water molecule in liquid acts as both receptor and donor, and forms at least two hydrogen bonds with its neigbors. The analysis of the results also indicates that the water molecules form clusters in liquid.
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Influence of temperature on the structure of liquid water |
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| GU Jiande,TIAN Anmin and YAN Guosen.Influence of temperature on the structure of liquid water[J].Science in China(Chemistry),1996(1). |
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| Authors: | GU Jiande TIAN Anmin and YAN Guosen |
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| Abstract: | Molecular dynamics simulations have been carried out for liquid water at 7 different temperatures to understand the nature of hydrogen bonding at molecular level through the investigation of the effects of temperature on the geometry of water molecules. The changes in bond length and bond angle of water molecules from gaseous state to liquid state have been observed, and the change in the bond angle of water molecules in liquid against temperature has been revealed, which has not been seen in literature so far. The analysis of the radial distribution functions and the coordinate numbers shows that, on an average, each water molecule in liquid acts as both receptor and donor, and forms at least two hydrogen bonds with its neigbors. The analysis of the results also indicates that the water molecules form clusters in liquid. |
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| Keywords: | liquid water molecular dynamics simulation geometry hydrogen bonding |
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