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

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

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).

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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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