本文基于量子化学理论,采用真实溶剂似导体屏蔽模型(Conductor like Screening Model for Realistic Solvents,COSMO-RS)模拟了单一制冷工质的饱和蒸汽压和混合制冷工质的气液相平衡性质。将模拟结果与实验数据进行比较,最大误差不超过5...本文基于量子化学理论,采用真实溶剂似导体屏蔽模型(Conductor like Screening Model for Realistic Solvents,COSMO-RS)模拟了单一制冷工质的饱和蒸汽压和混合制冷工质的气液相平衡性质。将模拟结果与实验数据进行比较,最大误差不超过5%。模拟结果与实验数据有很好的一致性,表明:运用该方法预测制冷剂的热力学性质是可行的。展开更多
Liquid-liquid extraction(LLE)using ionic liquids(ILs)-based methods to remove perfluoroalkyl chemicals(PFACs),such as perfluorooctanoic acid(PFOA)and perfluorooctane sulfonic acid(PFOS),from wastewater,is an important...Liquid-liquid extraction(LLE)using ionic liquids(ILs)-based methods to remove perfluoroalkyl chemicals(PFACs),such as perfluorooctanoic acid(PFOA)and perfluorooctane sulfonic acid(PFOS),from wastewater,is an important strategy.However,the lack of physicochemical and LLE data limits the selection of the most suitable ILs for the extraction of PFACs.In this work,1763 ILs for PFACs extraction from water were systematically screened using COSMOtherm to estimate the infinite dilution activity coefficient(lnγ^(∞))of PFOA and PFOS in water and ILs.To evaluate the accuracy of COSMOtherm,8 ILs with various lnγ^(∞)values were selected,and their extraction efficiency(E)and distribution coefficient(D_(exp))were measured experimentally.The results showed that the predicted lnγ^(∞)decreased as the increase of experimental extraction efficiency of PFOA or PFOS,while the tendency of predicted distribution coefficient(D_(pre))was consistent with the experimental(D_(exp))results.This work provides an efficient basis for selecting ILs for the extraction of PFACs from wastewater.展开更多
文摘本文基于量子化学理论,采用真实溶剂似导体屏蔽模型(Conductor like Screening Model for Realistic Solvents,COSMO-RS)模拟了单一制冷工质的饱和蒸汽压和混合制冷工质的气液相平衡性质。将模拟结果与实验数据进行比较,最大误差不超过5%。模拟结果与实验数据有很好的一致性,表明:运用该方法预测制冷剂的热力学性质是可行的。
基金support from the Brook Byers Institute for Sustainable Systems,Hightower Chair,and Georgia Research Alliance at the Georgia Institute of Technology.
文摘Liquid-liquid extraction(LLE)using ionic liquids(ILs)-based methods to remove perfluoroalkyl chemicals(PFACs),such as perfluorooctanoic acid(PFOA)and perfluorooctane sulfonic acid(PFOS),from wastewater,is an important strategy.However,the lack of physicochemical and LLE data limits the selection of the most suitable ILs for the extraction of PFACs.In this work,1763 ILs for PFACs extraction from water were systematically screened using COSMOtherm to estimate the infinite dilution activity coefficient(lnγ^(∞))of PFOA and PFOS in water and ILs.To evaluate the accuracy of COSMOtherm,8 ILs with various lnγ^(∞)values were selected,and their extraction efficiency(E)and distribution coefficient(D_(exp))were measured experimentally.The results showed that the predicted lnγ^(∞)decreased as the increase of experimental extraction efficiency of PFOA or PFOS,while the tendency of predicted distribution coefficient(D_(pre))was consistent with the experimental(D_(exp))results.This work provides an efficient basis for selecting ILs for the extraction of PFACs from wastewater.
