The chlorine(Cl2)drying technology using ionic liquids(ILs)as absorbents was proposed for the first time and systematically investigated from the molecular level scaled up to the industrial level.The hygroscopic IL[EM...The chlorine(Cl2)drying technology using ionic liquids(ILs)as absorbents was proposed for the first time and systematically investigated from the molecular level scaled up to the industrial level.The hygroscopic IL[EMIM][CH3SO3]was screened as a suitable absorbent from 238 potential IL candidates consisting of 14 cations and 17 anions,by calculating the Cl2 and H2O solubility and separation selectivity of Cl2 to H2O in different ILs based on the COSMO-RS model.The microscopic atomic and molecular insights into the separation mechanisms were deeply revealed by using COSMO-RS model analyses(i.e.,σ-profiles,σ-potentials,excess enthalpies,entropies,and Gibbs free energies)and quantum chemistry calculation(binding energies and weak interaction analyses).The Cl2 solubility in pure IL and H2O+IL systems were predicted by the COSMO-RS model,and the results agree with the microscopic mechanism identification.Moreover,the strict equilibrium stage model employed with the COSMO-RS model parameters was built to perform the process simulation,and continuous Cl2 drying with ILs was conceptually designed and optimized at industrial scale.It was confirmed that[EMIM][CH3SO3]is a very promising absorbent leading to a less IL amount,a much lower energy consumption than the other IL[EMIM][BF4],which has a very bright industrialization potential used for Cl2 drying technology.展开更多
基金financially supported by the National Postdoctoral Program for Innovative Talents(BX20190021)the National Natural Science Foundation of China(No.22008003)
文摘The chlorine(Cl2)drying technology using ionic liquids(ILs)as absorbents was proposed for the first time and systematically investigated from the molecular level scaled up to the industrial level.The hygroscopic IL[EMIM][CH3SO3]was screened as a suitable absorbent from 238 potential IL candidates consisting of 14 cations and 17 anions,by calculating the Cl2 and H2O solubility and separation selectivity of Cl2 to H2O in different ILs based on the COSMO-RS model.The microscopic atomic and molecular insights into the separation mechanisms were deeply revealed by using COSMO-RS model analyses(i.e.,σ-profiles,σ-potentials,excess enthalpies,entropies,and Gibbs free energies)and quantum chemistry calculation(binding energies and weak interaction analyses).The Cl2 solubility in pure IL and H2O+IL systems were predicted by the COSMO-RS model,and the results agree with the microscopic mechanism identification.Moreover,the strict equilibrium stage model employed with the COSMO-RS model parameters was built to perform the process simulation,and continuous Cl2 drying with ILs was conceptually designed and optimized at industrial scale.It was confirmed that[EMIM][CH3SO3]is a very promising absorbent leading to a less IL amount,a much lower energy consumption than the other IL[EMIM][BF4],which has a very bright industrialization potential used for Cl2 drying technology.
