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论文类型：期刊论文

发表时间：2009-12-30

发表刊物：JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

收录刊物：SCIE、Scopus

卷号：916

期号：1-3

页面范围：37-46

ISSN号：0166-1280

关键字：Molecular dynamics simulation; Hydrogen bond; Cryoprotective agent; Ion hydration; Diffusion coefficient

摘要：Molecular dynamics simulation method has been used to study the characteristics of cryoprotective agent (CPA) solutions with glycerol as a CPA at normal and subzero temperatures. Radial distribution functions have been calculated. The geometrical criterion has been used to analyze hydrogen bonding network and dynamics. It has been found that the mean number of hydrogen bonds per oxygen atom decreases as glycerol concentration increases. The mean number of hydrogen bonds per hydrogen atom show little dependence on solute concentration. The mean number of hydrogen bonds per water molecule decreases as solute concentration increases. The relaxation time and the hydrogen bonding lifetime show tendencies of increasing as solute concentration increases. The lifetimes of hydrogen bonds between water molecules are smaller than those between glycerol and water molecules. The hydration numbers of sodium cation and chlorine anion and water self-diffusion coefficients have also been reported. The results have been used to analyze the protection of cryoprotective agent. (C) 2009 Elsevier B.V. All rights reserved.