利用等温等压下的分子动力学模拟方法预测了60 wt%甘油水溶液的玻璃化转变温度(Tg).在90～250 K的温度范围内,模拟计算体系的宏观物理量如恒压热容、密度、周期性单元体积、特征原子的径向分布函数和氢键的形成几率等状态参数,通过这些参数随温度的变化规律来预测甘油水溶液的Tg值.结果表明: 60%的甘油水溶液的预测Tg值(160.06～167.51 K)与DSC实验测定结果(163.60～167.10 K)和DMA实验测定结果(159 K)十分吻合.
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