甘油-水-氯化钠三元溶液中甘油浓度对甘油自扩散系数的影响

摘要

Glycerol self-diffusion coefficients in glycerol-water-sodium chloride ternary solutions with different concentrations have been predicted using molecular dynamics simulation method.As glycerol concentration increases,glycerol self-diffusion coefficient decreases.Hydrogen bonds analysis has been made and it has been found that decreasing of glycerol self-diffusion coefficients is caused by decreasing of mean number of glycerol-water hydrogen bonds and increasing of mean number of glycerol-glycerol hydrogen bonds.%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.