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利用分子动力学方法,对不同浓度下的甘油水溶液进行了模拟,分析了溶液的密度和氢键.模拟得到的密度值与实验值吻合良好,误差均在5%以内.研究发现,水的总受体个数与总供体个数的比值Ф与甘油的浓度cg存在线性关系.随着溶液浓度的增大,Ф值不断下降,而其下降值与溶液浓度存在线性关系,即Ф(0)-Ф(cg)=bcg.
The molecular dynamics method was used to simulate the glycerol aqueous solution under different concentrations, and the density and hydrogen bonding of the solution were analyzed.The density values obtained by the simulation were in good agreement with the experimental values and the errors were within 5% .It was found that the total water There was a linear relationship between the ratio of acceptor number to the total number of donors Ф and the concentration of glycerol cg.When the concentration of solution increased, the value of Ф decreased continuously, but there was a linear relationship between the value of Ф and the concentration of solution ) -Ф (cg) = bcg.