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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.
A mathematical expression for calculating the solubility of polycyclic aromatic hydrocarbons (PAHs) in water was established, and the solubility of seven polycyclic aromatic hydrocarbons (PAHs) in water was calculated by quantum chemistry method. The calculated results are in good agreement with the experimental results. The smaller the solubility, the more polyhydric aromatic hydrocarbons in the hydrocarbon group, the smaller the solubility of the solute system was single molecular state, rather than aggregation.