内聚能密度法预测C_9-DMP体系的汽液平衡

Prediction of the VLE for the C_9-DMP System Based on Cohesive Energy Density

本文把正规溶液理论扩展用于表示含极性组份的溶液体系。当已知一个无限稀释活度系数时,通过计算内聚能密度,求出二元相互作用参数ι_(12),可估算出另一个无限稀释活度系数,进而计算γ-x关联式参数,并推算汽液平衡数据。 使用上述方法预测了不同温度下均三甲策(1)-DMP(邻苯二甲酸二甲酯)(2)和偏三甲苯(1)-DMP(2)汽液平衡数据。所获得的计算值Y_1与实验值比较,平均绝对偏差△均小于0.0039。

In this paper, regular solution theory is extended to represent the polar-containing solution systems. When one infinite dilution activity coefficient was measured, the binary interaction parameter l_(12) can be calculated based on cohesive energy density. Then the another infinite dilution activity coefficient, the γ-χ correlation parameters and the vapor-liquid equilibrium data can be predicted.By this method, the vapor-liquid equilibrium data of two binary systems of Mesitylene (1)DMP(2) and pseudocumene(1)-DMP(2) were Predicted in different temperatures. Comparing the calculated data with the experimental data of y_1, the average absolute deviations were less than 0.0039.