[EMIM][DCA] as an entrainer for the extractive distillation of methanol-ethanol-water system

The ionic liquid(IL)1-ethyl-3-methylimidazolium dicyanamide([EMIM][DCA])was selected as an appropriate entrainer for the extractive distillation of the methanol-ethanol-water mixture.The COSMO-RS model was applied to screen out the appropriate solvents considering selectivity and solvent capacity together.Isobaric vapor-liquid equilibrium(VLE)experiments for the two systems of methanol-water and ethanol-water with different amounts of[EMIM][DCA]added were conducted at 101.3 kPa.The experimental data showed that[EMIM][DCA]exhibits an obvious salting effect for the methanol(or ethanol)-water mixture and eliminates the azeotropic point of ethanol-water.Moreover,the predicted values by UNIFAC-Lei model coincide well with experimental data.The separation mechanism was further explained in combination with surface charge density distribution(σ-profiles),excess enthalpy(HE),and binding energy.In addition,the flow charts were designed to evaluate the improvement of energy consumption with[EMIM][DCA]as the entrainer when compared to ethylene glycol(EG).The simulation results demonstrated that[EMIM][DCA]is more energy efficient than EG.

Methyl chloride dehydration with ionic liquid based on COSMO-RS model

A suitable ionic liquid for methyl chloride drying experiment was screened out from 210 ionic liquids by COSMO-RS model.Moreover,the experimental mechanism of ionic liquids drying is further explained by the COSMO-RS model,and it is further confirmed by analyzing the binding energy.The solubility of methyl chloride in[EMIM][BF4]and TEG and[EMIM][BF4]+H2O was completed,and the experimental results well proved the reliability of the UNIFAC-Lei model.The unknown interaction parameters were obtained through the solubility data of this work and the experimental data in the literatures.The methyl chloride drying experiment was completed in the laboratory,and the water content of the methyl chloride can be reduced to below 200 ppm.The simulation of the methyl chloride drying process using[EMIM][BF4]or TEG as absorbents was carried out by ASPEN software on an industrial scale.The final simulation results show that the[EMIM][BF4]drying process has lower energy consumption and better drying effect.

COSMO-based models for predicting the gas solubility in polymers

We like to highlight the extension of COSMO-based models(COSMO RS-FV and COSMO SAC-FV)to the prediction of gas solubility in polymers,including polymerized ionic liquids(PILs)for the first time.To verify the applicability of COSMO-based models,the predicted values for gas solubility in both common polymers(CH_(4)/N_(2)+PEG)and PELs(CO_(2)+P[MATMA][BF_(4)]/P[VATMA][BF_(4)])were evaluated based on previous experimental data.It was confirmed that the COSMO-RS(Klamt)model performs better than the COSMO-SAC model for common polymers,whereas the COSMO-RS(ADF-Lei 2018)exhibits the best predictions for PILs.The moderately accurate predictions of COSMObased models demonstrate the high potential for predicting gas solubility in polymers.