1,2-丙二醇水溶液玻璃化温度的理论预测

Theoretical Prediction of Glass Transition Temperature of 1,2-propanediol Aqueous Solution

运用等温等压分子动力学方法,在110—210K温度范围内,模拟了60%,70%,80%,90%(均为wt%)的1,2-丙二醇水溶液的比体积与温度的关系,确定了其玻璃化转变温度(Tg)值.实验结果表明,所选的模拟条件和力场能够很好地描述该体系的玻璃化行为,模拟获得的Tg值与实验测定结果相吻合.

Using isothermal-isobaric molecular dynamic simulation（NPT-MD）,the relationship between specific volume and temperature of 1,2-propanediol aqueous solution（60%,70%,80%,90%,wt%） was obtained in the temperature range of 110K to 210K and the Tg value was predicted.The results show that the molecular dynamic simulation values of Tg are in accordance with the DSC results,and the selected simulation conditions and force field are fit to describe glass transition behavior of the system.