内聚能密度法预测三甲苯-邻苯二甲酸二甲酯体系的气-液平衡

PREDICTION OF VLE FOR TRIMETHYLBENZENE-DIMETHYLPHALATE BASED ON COHESIVE ENERGY DENSITY

本文介绍正规溶液理论扩展用于表示含极性组分的溶液体系。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 l_(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,并推算气-液平衡数据。使用上述方法预测了不同温度下均三甲苯(1)-DMP(邻苯二甲酸二甲酯)(2)和偏三甲苯(1)-DMP(2)体系的气-液平衡数据。所获得的计算值 y_1与实测值比较,平均绝对偏差(?)均小于0.0039。

Regular solution theory is extended to represent the polar-cotainingsolution systems.When one infinite dilution activity coefficient is measured,the binary interaction parameter l_(12)can be calculated based on cohesiveenergy density.Then the another infinite dilution activity coefficient theγ-x correlation parameters and the vapor-liquid equilibrium data can bepredicted.By this method,the vapor-liguid equilibrium data of two binarysystems of Mesitylene(1)-DMP(2)and pseudocumene(1)-DMP(2)are predictedfor different temperatures.Comparing the calculated data with the experimen-tal data of y(?),the average absolute deviations △(?) are less than 0.0039.