孟冠华,袁应霞,刘宝河,吴玉玲.芳香族化合物在XAD-4上吸附机理的研究[J].环境科学学报,2015,35(3):773-779
芳香族化合物在XAD-4上吸附机理的研究
- Adsorption mechanism of aromatic compounds on XAD-4
- 基金项目：安徽省教育厅基金(No.KJ2011A050);国家自然科学青年基金(No.51108001)
- 孟冠华
- 安徽工业大学能源与环境学院, 马鞍山 243032
- 袁应霞
- 安徽工业大学能源与环境学院, 马鞍山 243032
- 刘宝河
- 安徽工业大学能源与环境学院, 马鞍山 243032
- 吴玉玲
- 安徽工业大学能源与环境学院, 马鞍山 243032
- 摘要：通过批量吸附实验考查了7种芳香族化合物在XAD-4上的吸附热力学行为.结果表明,在实验条件下,Freundlich方程能很好地拟合这7种化合物在XAD-4上的等温吸附数据,且都为优惠吸附,吸附能力均随着温度的升高而降低.结合7种化合物的分子结构描述符和Freundlich方程的吸附平衡常数,建立了QSPR模型,较高的可决系数R2(0.991)、去一法交互检验可决系数RCV2 (0.985)和外部预测集交互检验系数Qext2 (0.994)表明,该模型具有较高的稳定性能和预测能力.模型结果表明,水杨酸等7种芳香族化合物在XAD-4上的Freundlich吸附平衡常数与溶质疏水性能呈正比关系,与温度、溶质分子极性和溶质分子的氢键酸度常数呈反比关系.
- Abstract：Adsorption thermodynamic behavior of 7 aromatic compounds on XAD-4 were examined through batch adsorption experiments. The results show that isothermal adsorption data fit the Freundlich equation well under the experimental conditions, and all adsorptions were preferential. Adsorption capacity decreased with the increasing temperature. Combined with molecular structure descriptors and the adsorption equilibrium constants of Freundlich equation, a QSPR model was established. R2(0.991), RCV2(0.985) and Qext2(0.994) indicate that the model is stable and of high predictive ability. The QSPR model shows that the adsorption equilibrium constant KF of the Freundlich equation of 7 aromatic compounds on XAD-4 was positively correlated with hydrophobic parameter logP, while it was negatively correlated with temperature, the hydrogen bond acidity parameters of solute molecular and polarity of molecular.
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