| Variations of water’s local-structure induced by solvation of NaCl |
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| 引用本文： | 顾斌,张丰收,黄余改,方夏.Variations of water’s local-structure induced by solvation of NaCl[J].中国物理 B,2010,19(3):36101-036101. |
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| 作者姓名： | 顾斌 张丰收 黄余改 方夏 |
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| 作者单位： | (1)College of Math and Physics, Nanjing University of Information
Science and Technology, Nanjing 210044, China; (2)College of Nuclear Science and Technology, Beijing Normal
University, Beijing 100875, China; (3)Department of Chemistry, Jiangsu Institute of Education, Nanjing
210013, China |
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| 基金项目： | Project supported by the National
Natural Science Foundation of China (Grant No.~10847147), the
Specialized Research Fund for the Doctoral Program of Higher
Education (Grant No.~200800270017) and the research foundation of
NUIST (Grant No.~20080279). |
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| 摘 要： | The researches on the structure of water and its changes
induced by solutes are of enduring interests. The changes of the local
structure of liquid water induced by NaCl solute under ambient
conditions are studied and presented quantitatively with some order
parameters and visualized with 2-body and 3-body correlation
functions. The results show that, after the NaCl are solvated, the
translational order t of water is decreased for the suppression of
the second hydration shells around H2O molecules; the tetrahedral
order ｜q｜ of water is also decreased and its favorite
distribution peak moves from 0.76 to 0.5. In addition, the
orientational freedom k and the diffusion coefficient D of water
molecules are reduced because of new formed hydrogen-bonding
structures between water and solvated ions.
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| 关 键 词： | water structure local order solute perturbation molecular simulation |
| 收稿时间： | 2009-07-31 |
| 修稿时间： | 9/2/2009 12:00:00 AM |
Variations of water's local-structure induced by solvation of NaCl |
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| Gu Bin,Zhang Feng-Shou,Huang Yu-Gai and Fang Xia.Variations of water's local-structure induced by solvation of NaCl[J].Chinese Physics B,2010,19(3):36101-036101. |
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| Authors: | Gu Bin Zhang Feng-Shou Huang Yu-Gai and Fang Xia |
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| Institution: | College of Math and Physics, Nanjing University of Information Science and Technology, Nanjing 210044, China; College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China; Department of Chemistry, Jiangsu Institute of Education, Nanjing 210013, China |
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| Abstract: | The researches on the structure of water and its changes
induced by solutes are of enduring interests. The changes of the local
structure of liquid water induced by NaCl solute under ambient
conditions are studied and presented quantitatively with some order
parameters and visualized with 2-body and 3-body correlation
functions. The results show that, after the NaCl are solvated, the
translational order t of water is decreased for the suppression of
the second hydration shells around H2O molecules; the tetrahedral
order ｜q｜ of water is also decreased and its favorite
distribution peak moves from 0.76 to 0.5. In addition, the
orientational freedom k and the diffusion coefficient D of water
molecules are reduced because of new formed hydrogen-bonding
structures between water and solvated ions. |
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| Keywords: | water structure local order solute perturbation molecular simulation |
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