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

作　　者：顾斌 张丰收 黄余改 方夏 

机构地区：[1]College of Math and Physics,Nanjing University of Information Science and Technology [2]College of Nuclear Science and Technology,Beijing Normal University [3]Department of Chemistry,Jiangsu Institute of Education

出　　处：《Chinese Physics B》2010年第3期379-385,共7页中国物理B（英文版）

基　　金：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);the research foundation of NUIST (Grant No. 20080279)

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 H20 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.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 H20 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.

关 键 词：water structure local order solute perturbation molecular simulation 

分 类 号：O614.112[理学—无机化学]