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Chin. Phys. B, 2010, Vol. 19(3): 036101    DOI: 10.1088/1674-1056/19/3/036101
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

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
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.
Keywords:  water structure      local order      solute perturbation      molecular simulation  
Received:  31 July 2009      Revised:  02 September 2009      Accepted manuscript online: 
PACS:  61.20.Qg (Structure of associated liquids: electrolytes, molten salts, etc.)  
  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)  
Fund: 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).

Cite this article: 

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 2010 Chin. Phys. B 19 036101

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