Hydrogen sulfide (H 2 S) is mainly produced along with methane and hydrocarbons in many gas fields as well as hydrodesulfurization processes of crude oils containing sulfur compounds and the emission of H 2 S has a considerable effect on both environmental problem and human health aspects due to formation of, e.g. acid rain and smog. In recent years, ionic liquids (ILs) have been proposed as the most promising solvents for CO 2 and hazardous pollutants capture, such as H 2 S and sulfur dioxide (SO 2 ). In this work, we demonstrate the use of the predictive COSMO-SAC model for the prediction of Henry’s law constant of H 2 S in ILs. Furthermore, the method is used to screen for potential IL candidates for H 2 S capture from a set of 2,624 ILs formed from 82 cations and 32 anions. The effects of cation on the Henry’s law constant of H 2 S such as (i) the variation of the alkyl chain length on cation, (ii) the substituent of methyl group (-CH 3 ) for H in C(2) position and (iii) the change of ring structure for cation family are clearly predicted by COSMO-SAC model.
1. 서 론
2. 이론 및 모델
3. 결과 및 고찰
4. 결 론