Variations of water's local-structure induced by solvation of NaCl

doi:10.1088/1674-1056/19/3/036101

中国物理B ›› 2010, Vol. 19 ›› Issue (3): 36101-036101.doi: 10.1088/1674-1056/19/3/036101

Variations of water's local-structure induced by solvation of NaCl

顾斌¹, 张丰收², 黄余改³, 方夏³

(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

收稿日期:2009-07-31 修回日期:2009-09-02 出版日期:2010-03-15 发布日期:2010-03-15
基金资助:
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).

Variations of water's local-structure induced by solvation of NaCl

Gu Bin(顾斌)^a)†, Zhang Feng-Shou(张丰收)^b), Huang Yu-Gai(黄余改)^c), and Fang Xia(方夏)^c)

^a College of Math and Physics, Nanjing University of Information Science and Technology, Nanjing 210044, China; ^b College of Nuclear Science and Technology, Beijing Normal University, Beijing 100875, China; ^c Department of Chemistry, Jiangsu Institute of Education, Nanjing 210013, China

Received:2009-07-31 Revised:2009-09-02 Online:2010-03-15 Published:2010-03-15
Supported by:
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).

摘要/Abstract

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.

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 $\langle q \rangle$ 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.

Key words: water structure, local order, solute perturbation, molecular simulation

中图分类号: (Structure of associated liquids: electrolytes, molten salts, etc.)

61.20.Qg

61.20.Ne (Structure of simple liquids) 82.30.-b (Specific chemical reactions; reaction mechanisms) 66.10.C- (Diffusion and thermal diffusion) 61.20.Gy (Theory and models of liquid structure)

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.

Gu Bin(顾斌), Zhang Feng-Shou(张丰收), Huang Yu-Gai(黄余改), and Fang Xia(方夏). Variations of water's local-structure induced by solvation of NaCl[J]. Chin. Phys. B, 2010, 19(3): 36101-036101.

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Variations of water's local-structure induced by solvation of NaCl

Variations of water's local-structure induced by solvation of NaCl

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