Prediction of carbon-dioxide activity coefficient for solubility in ionic liquids using multi-non-linear regression analysis

Sami-Ullah Rather; Azmi M Shariff; Aliyu Adebayo Sulaimon; Hisham S Bamufleh; Ali Qasim; Muhammad Saad Khan; Hesham Alhumade; Usman Saeed; Walid M Alalayah

doi:10.1016/j.chemosphere.2022.137102

Prediction of carbon-dioxide activity coefficient for solubility in ionic liquids using multi-non-linear regression analysis

Chemosphere. 2023 Jan;311(Pt 2):137102. doi: 10.1016/j.chemosphere.2022.137102. Epub 2022 Nov 2.

Authors

Sami-Ullah Rather¹, Azmi M Shariff², Aliyu Adebayo Sulaimon³, Hisham S Bamufleh¹, Ali Qasim⁴, Muhammad Saad Khan⁵, Hesham Alhumade¹, Usman Saeed¹, Walid M Alalayah¹

Affiliations

¹ Department of Chemical and Materials Engineering, King Abdulaziz University, P.O. Box 80204, Jeddah 21589, Saudi Arabia.
² Department of Chemical Engineering, Universiti Teknologi PETRONAS, Malaysia; CO(2) Research Centre (CO(2)RES), Institute of Contaminant Management (ICM), Universiti Teknologi PETRONAS, Malaysia.
³ Department of Petroleum Engineering, Universiti Teknologi PETRONAS, Malaysia; Centre of Research in Ionic Liquids (CORIL), Institute of Contaminant Management (ICM), Universiti Teknologi PETRONAS, Malaysia. Electronic address: aliyu.adebayor@utp.edu.my.
⁴ Centre of Research in Ionic Liquids (CORIL), Institute of Contaminant Management (ICM), Universiti Teknologi PETRONAS, Malaysia.
⁵ CO(2) Research Centre (CO(2)RES), Institute of Contaminant Management (ICM), Universiti Teknologi PETRONAS, Malaysia.

PMID: 36334738
DOI: 10.1016/j.chemosphere.2022.137102

Abstract

Activity coefficient values offer insight into the intermolecular interactions between the solute and the solvent and the deviation from the ideal behavior. CO₂ capture from different industrial processes is a globally pertinent issue and the search for suitable chemicals is required. To address the issue, knowledge of activity coefficient values is crucial for CO₂ separation-based process. In this regard, a correlation is developed that predicts the coefficient of CO₂ activity in ionic liquids by multi-nonlinear regression analysis. The correlation is developed between the pressure range of 1-50 bar and the temperature range of 298.15-33.15 K for mole fractions of 0.3, 0.5, and 0.7. Outliers' analysis is performed using the boxplot method to determine the suitability of ranges of the selected input parameters. The preceding literature does not predict the activity coefficient in relatively lower to higher temperature and pressure ranges for CO₂ solubility in ionic liquids. Initially, the activity coefficient values from COSMO-RS were obtained and compared with the correlation results. The COSMO-RS and the correlation predicted results were subsequently validated with the experimental data. The average absolute error (AAE%) of the predicted correlation values is 19.53% while the root mean square error (RMSE) value is 0.465. The correlation can be used in the future to predict the CO₂ activity coefficient values in ionic liquids to facilitate qualitative analyses of their CO₂ capture efficiency.

Keywords: Activity coefficient; Carbon dioxide; Ionic liquids; Multi non-linear regression.