多环芳烃水中溶解度的理论计算

建立了计算多环芳烃水中溶解度的数学表达式，用量子化学方法计算了7个多环芳烃的水中溶解度，计算结果与实验测定结果相符合．多环芳烃处于水体内体系状态能量愈高，其溶解度愈小，多环芳烃中的碳氢基团越多，溶解度越小．此时体系中的溶质呈单分子态，而不是聚集态．     

Prediction of solubilities,the effect of temperature on the solubility of n‐alkanes,and the mobile order theory

The solubility equation derived from the thermodynamics of mobile order theory was used (1) to predict the solubility of three solid n‐alkanes—octadecane, dotriacontane, and hexatriacontane—in nonassociated and self‐associated liquids at 25 °C and (2) to predict the increased solubility in particular solvents with increasing temperatures. The evolution of the predicted solubility rested on the relative importance of the different terms contributing to the solubility. Generally, the fluidization of the solute presented a reluctance to the solubility. In nonassociated liquids, the balance of placing the entropy correction and the change in the nonspecific cohesion forces played up, whereas in the hydrogen‐bonded liquids, the solubility was determined by the hydrophobic effect. The effect of increasing the temperature of the dissolution of the solute was a reduction in the negative fluidization and nonspecific cohesion forces, which resulted in increased solubility. © 2000 John Wiley & Sons, Inc. J Polym Sci A: Polym Chem 38: 43–50, 2000