| 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. DOI: 10.1088/1674-1056/19/3/036101 |
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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 InformationScience and Technology, Nanjing 210044, China; (2)College of Nuclear Science and Technology, Beijing NormalUniversity, Beijing 100875, China; (3)Department of Chemistry, Jiangsu Institute of Education, Nanjing210013, China |
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| 基金项目： | Project supported by the NationalNatural Science Foundation of China (Grant No.~10847147), theSpecialized Research Fund for the Doctoral Program of HigherEducation (Grant No.~200800270017) and the research foundation ofNUIST (Grant No.~20080279). |
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| 摘 要： | The researches on the structure of water and its changesinduced by solutes are of enduring interests. The changes of the localstructure of liquid water induced by NaCl solute under ambientconditions are studied and presented quantitatively with some orderparameters and visualized with 2-body and 3-body correlationfunctions. The results show that, after the NaCl are solvated, thetranslational order t of water is decreased for the suppression ofthe second hydration shells around H2O molecules; the tetrahedralorder ｜q｜ of water is also decreased and its favoritedistribution peak moves from 0.76 to 0.5. In addition, theorientational freedom k and the diffusion coefficient D of watermolecules are reduced because of new formed hydrogen-bondingstructures 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： | 2009-09-02 |
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. DOI: 10.1088/1674-1056/19/3/036101 |
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| Authors: | Gu Bin Zhang Feng-Shou Huang Yu-Gai Fang Xia |
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| Affiliation: | 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 changesinduced by solutes are of enduring interests. The changes of the localstructure of liquid water induced by NaCl solute under ambientconditions are studied and presented quantitatively with some orderparameters and visualized with 2-body and 3-body correlationfunctions. The results show that, after the NaCl are solvated, thetranslational order t of water is decreased for the suppression ofthe second hydration shells around H2O molecules; the tetrahedralorder ｜q｜ of water is also decreased and its favoritedistribution peak moves from 0.76 to 0.5. In addition, theorientational freedom k and the diffusion coefficient D of watermolecules are reduced because of new formed hydrogen-bondingstructures between water and solvated ions. |
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| Keywords: | water structure local order solute perturbation molecular simulation |
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