LAUSR

Abstract The absorption capacity (AC) and absorption rate (AR) are considered as the two main characteristics in choosing the great amine solutions for carbon dioxide absorption. However, selecting the proper amine-based solution on a vast number of experimental procedures is unaffordable regarding cost and time. Accordingly, studying and modeling amine structures and discovering the relationship between structural parameters and the AC and AR values of amine compounds are of great necessity. The Quantitative Structure-Property Relationship (QSPR) method, which is considered as an efficient procedure, is used for predicting carbon dioxide absorption by amine solutions. The present study was performed on two different groups of amine solutions, including chained and non-ring-shaped structures for group 1 and major ring-shaped structures for group 2. Then, linear and nonlinear models were applied to create QSPR models, respectively. The values of the square of the correlation coefficient (R2) for linear and nonlinear models were 0.753 and 0.985, as well as 0.895 and 0.954 for groups 1 and 2, respectively. The results demonstrated that applying a nonlinear model is more efficient and accurate than the linear model for predicting absorption. Further, the prediction of the CO2 absorption value is achievable with high precision for groups 1 and 2 using only 1 and 2 descriptors, respectively. In this paper, new amine molecules were designed based on their primary structures and the reported descriptor. Finally, the constructed compounds were found to have better AR and AC compared to initial structures.