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利用分子动力学模拟方法研究了浓度对甘油-水-氯化钠三元溶液中甘油自扩散系数的影响.随着甘油浓度的增大,甘油的自扩散系数逐渐减小.氢键分析表明,甘油自扩散系数的减小来源于其参与的甘油-水氢键数目的减少和甘油-甘油氢键数目的增加.
The influence of concentration on the self-diffusion coefficient of glycerol in ternary solution of glycerol-water-sodium chloride was studied by molecular dynamics simulation. The self-diffusion coefficient of glycerol decreased with the increase of glycerol concentration. The decrease in glycerol self-diffusion coefficient is due to the decrease in the number of glycerol-water hydrogen bonds involved and the increase in the number of glycerol-glycerol hydrogen bonds.