Modeling of the solubility of H_2S in [bmim] [PF_6] by molecular dynamics simulation, GA-ANFIS and empirical approaches

摘要

Predicting the solubility of acid gases in ionic liquids (ILs), has lately appeared as advantageous for natural gas purifying, which is equipped by powerful models considering technical and economic aspects. Important issue in the assessment of ILs for potential utilization in gas sweetening process is estimating the H2S solubility at various temperatures and pressures Experimental measurements are costly and take considerable time and effort. As a result, proposing methods for predicting the behavior of this system over a wide range of conditions is vital. In this regard, molecular dynamics simulation (MD) technique as well as artificial intelligence knowledge of hybrid genetic algorithm-adaptive neuro fuzzy inference system (GA-ANFIS) and an empirical polynomial regression (PR) model were employed to estimate the solubility of H2S in [bmim][PF6] IL. Pressure and temperature are considered as the independent input variables and H2S solubility as the dependent output variable. The results of this study reveal that the simple fourth-order PR model and GA-ANFIS have the highest accuracy. As a result of the simplicity and accuracy of PR model, it can be used without any prior knowledge about MD and artificial intelligence (AI). According to the accuracy and precision of model proved by the obtained result, the solubility of H2S in ILs has been estimated. The results show that the PR method is more trustworthy than other models.