【摘要】 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(T_g)。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T_g值。结果表明:60%的甘油水溶液的预测T_g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。更多还原

【Abstract】 The glass transition temperature（T_g）of the glycerol aqueous solution（60 wt/%）was determined by isothermal-isobaric molecular dynamic simulation（NPT-MD）.The state parameters of heat capacity at constant pressure（C_p）,density（ρ）,amorphous cell volume(V_cell)and specific volume (V_specific)were obtained by NPT-MD at the temperature range of 90～250 K.These parameters showed a discontinuity at a specific temperature in the state parameter versus temperature plot.The specific temperature is taken as the simulated T_g.It is shown that the simulated T_g（160.06～167.51 K）agrees well with the DSC results（163.60～167.10 K）and the DMA results（159 K）.更多还原