【摘要】 运用分子模拟的方法分别计算了甲基异丁基酮、甲基异丙基酮、甲基丙基酮、甲基戊烯酮与苯酚、邻苯二酚的相互作用能,结果表明甲基戊烯酮与正戊醇协同脱除酚类物质的能力最强。采用Aspen plus建立萃取塔模拟进行验证,废水中含苯酚3 834 mg·L^-1、邻苯二酚2 665 mg·L^-1;甲基戊烯酮与正戊醇质量比为6∶4、萃取级数为2,质量相比10.51∶1时便可使总酚浓度降至300 mg·L^-1以下;为进一步降低总酚浓度,确定萃取级数为4、质量相比12.92∶1（体积比10.85∶1）的条件下可将废水中总酚浓度降至50 mg·L^-1以下;苯酚、邻苯二酚的脱除率分别为99.94%、98.21%,显著提高了多元酚的萃取效果。更多还原

【Abstract】 In this paper, the interaction energy of methyl isobutyl ketone, methyl isopropyl ketone, methyl propyl ketone, methylpentenone with phenol and catechol was calculated by the method of molecular simulation. The results showed that the synergistic solvent of methylpentenone and n-pentanol had the strongest ability to remove phenols. The Aspen plus was used to establish the extraction tower simulation for verification, there are phenol 3 834 mg·L^-1 and catechol 2 665 mg·L^-1 in the wastewater. When the mass ratio of methylpentenone to n-pentanol is 6∶4, the extraction stage is 2, and the mass ratio of 10.51∶1, the total phenol concentration can be reduced to less than 300 mg·L^-1. In order to further reduce the total phenol concentration, it determined the number of extraction stages is 4, the mass ratio is 12.92∶1（volume ratio 10.85∶1）, the total phenol concentration in the wastewater can be reduced to less than 50 mg·L^-1. The removal rate of phenol and catechol was 99.94% and 98.21%, respectively, and improved the extraction effect of polyphenol significantly.更多还原