关键词: 分子动力学模拟, 甘油, 扩展的点电荷模型, 低温保护剂, 氢键

Using molecular dynamics simulation method, numerical simulations have been done for glycerol aqueous solutions with different concentrations. The densities and hydrogen bonding of the solutions have been analyzed. Good results of densities have been gained and the relative percent errors are all less than 5% compared with experimental values in literature. It has been found that, the ratio of total number of acceptor atoms to total number of donor atoms for water Ф shows a good linear relation with glycerol concentration cg. Different geometrical criteria of hydrogen bonding have been applied and the linear relation shows no dependence on hydrogen bonding definitions. The ratio Ф decreases as glycerol concentration increases and its depression shows a directly linear relation with glycerol concentration, that is Ф(0)－Ф(cg)＝bcg.

Key words: molecular dynamics simulation, glycerol, extended simple point charge model, cryoprotective agent, hydrogen bonding