Separation of 2-methylfuran(2-MF)and methanol(MeOH)azeotropes is a key challenge in biofuel production because of the efficiency and sustainability issues of conventional methods.In this study,ionic liquids(ILs)were i...Separation of 2-methylfuran(2-MF)and methanol(MeOH)azeotropes is a key challenge in biofuel production because of the efficiency and sustainability issues of conventional methods.In this study,ionic liquids(ILs)were introduced as green solvents for separation of 2-MF/MeOH through liquid–liquid equilibrium(LLE)experiment.Three ILs,namely 1-ethyl-3-methylimidazole dihydrogen phosphate([EMIM][H_(2)PO_(4)]),1-propyl-3-methylimidazole dihydrogen phosphate([PMIM][H_(2)PO_(4)])and 1-butyl-3-methylimidazole dihydrogen phosphate([BMIM][H_(2)PO_(4)]),were screened out from 425 candidates using the conductor-like screening model for real solvents(COSMO-RS).Then,the ternary LLE data of 2-MF(1)+MeOH(2)+ILs(3)were determined at 30℃ and 101.32 kPa.Results confirmed[EMIM][H_(2)PO_(4)]as the best performer,achieving a selectivity of 343.86 and a distribution coefficient of 36.66 for MeOH—significantly higher than[PMIM][H_(2)PO_(4)]and[BMIM][H_(2)PO_(4)].The accuracy of the LLE data was verified by Othmer–Tobias and Hand equations(R^(2)>0.90).The non-random two liquid model was used to correlate the experimental data(RMSD<2%).Besides,the combination of electrostatic surfaces potential,independent gradient model based on Hirshfeld partition,mean square displacement and radial distribution functions revealed strong electrostatic interactions between[H_(2)PO_(4)]^(–) and MeOH.Interaction energy analysis further emphasizes the mechanism of MeOH separation from a mixture of 2-MF and MeOH by ILs.This work provides a multiscale strategy for the separation of 2-MF and MeOH azeotropes,highlighting the potential of ILs to improve biofuel purification while reducing energy and environmental costs.展开更多
A novel room-temperature ionic liquid (RTIL),1-allyl,3-methylimidazolium chloride (［AMIM］Cl),was synthesized,ch aracterized and used for dissolving cellulose.The solubility of cellulose in ［ AMIM］Cl was better tha...A novel room-temperature ionic liquid (RTIL),1-allyl,3-methylimidazolium chloride (［AMIM］Cl),was synthesized,ch aracterized and used for dissolving cellulose.The solubility of cellulose in ［ AMIM］Cl was better than in 1-butyl,3-methylimidazolium (［BMIM］Cl).The pris tine cellulose and two cellulose samples regenerated from ［AMIM］Cl and ［BMIM ］Cl solutions were compared by FTIR,WAXD and TGA measurements.Results show t hat these two RTILs are non-derivatizing solvents for cellulose.After regenera tion from RTIL solutions,the crystalline form of cellulose films is completely transformed from cellulose Ⅰ to cellulose Ⅱ.Compared to pristine cellulose,t he regenerated cellulose exhibits a lower onset temperature of thermal decomposi tion,with a higher char yield.展开更多
基金supported by the National Natural Science Foundation of China(22278272)Natural Science Foundation of Liaoning Province(2024-MS-129).
文摘Separation of 2-methylfuran(2-MF)and methanol(MeOH)azeotropes is a key challenge in biofuel production because of the efficiency and sustainability issues of conventional methods.In this study,ionic liquids(ILs)were introduced as green solvents for separation of 2-MF/MeOH through liquid–liquid equilibrium(LLE)experiment.Three ILs,namely 1-ethyl-3-methylimidazole dihydrogen phosphate([EMIM][H_(2)PO_(4)]),1-propyl-3-methylimidazole dihydrogen phosphate([PMIM][H_(2)PO_(4)])and 1-butyl-3-methylimidazole dihydrogen phosphate([BMIM][H_(2)PO_(4)]),were screened out from 425 candidates using the conductor-like screening model for real solvents(COSMO-RS).Then,the ternary LLE data of 2-MF(1)+MeOH(2)+ILs(3)were determined at 30℃ and 101.32 kPa.Results confirmed[EMIM][H_(2)PO_(4)]as the best performer,achieving a selectivity of 343.86 and a distribution coefficient of 36.66 for MeOH—significantly higher than[PMIM][H_(2)PO_(4)]and[BMIM][H_(2)PO_(4)].The accuracy of the LLE data was verified by Othmer–Tobias and Hand equations(R^(2)>0.90).The non-random two liquid model was used to correlate the experimental data(RMSD<2%).Besides,the combination of electrostatic surfaces potential,independent gradient model based on Hirshfeld partition,mean square displacement and radial distribution functions revealed strong electrostatic interactions between[H_(2)PO_(4)]^(–) and MeOH.Interaction energy analysis further emphasizes the mechanism of MeOH separation from a mixture of 2-MF and MeOH by ILs.This work provides a multiscale strategy for the separation of 2-MF and MeOH azeotropes,highlighting the potential of ILs to improve biofuel purification while reducing energy and environmental costs.
文摘A novel room-temperature ionic liquid (RTIL),1-allyl,3-methylimidazolium chloride (［AMIM］Cl),was synthesized,ch aracterized and used for dissolving cellulose.The solubility of cellulose in ［ AMIM］Cl was better than in 1-butyl,3-methylimidazolium (［BMIM］Cl).The pris tine cellulose and two cellulose samples regenerated from ［AMIM］Cl and ［BMIM ］Cl solutions were compared by FTIR,WAXD and TGA measurements.Results show t hat these two RTILs are non-derivatizing solvents for cellulose.After regenera tion from RTIL solutions,the crystalline form of cellulose films is completely transformed from cellulose Ⅰ to cellulose Ⅱ.Compared to pristine cellulose,t he regenerated cellulose exhibits a lower onset temperature of thermal decomposi tion,with a higher char yield.
