Comparisons of Criteria for Analyzing the Dynamical Association of Solutes in Aqueous Solutions
Liang Zhao1 , Yu-Song Tu1** , Chun-Lei Wang2 , Hai-Ping Fang2
1 College of Physical Science and Technology, Yangzhou University, Yangzhou 2250092 Division of Interfacial Water and Key Laboratory of Interfacial Physics and Technology, Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800
Abstract ：How to determine accurately the association states of solutes in aqueous systems is of fundamental importance in a variety of chemical, physical, and biological processes. We apply four widely used criteria to analyze the dynamic association processes of solutes, e.g., amphiphilic molecules, and to find the inappropriate selections of representative sites on solutes in these criteria may bring about appreciable influence on the estimation of dynamic association behaviors such as unrealistic packing radii and even misleading packing structures. It would be better to select dynamically representative sites on solute molecules based on the characteristic of solute associations. Our detailed discussions give a guide on how to determine an appropriate criterion to accurately analyze the association behaviors of solute molecules in aqueous solutions.
收稿日期: 2015-11-12
出版日期: 2016-03-31
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2016, Vol. 33 
