Ionic liquid binary mixtures: Machine learning-assisted modeling, solvent tailoring, process design, and optimization
Date
2024-04-15
Journal Title
Journal ISSN
Volume Title
Publisher
AIChE Journal
Abstract
This work conducts a comprehensive modeling study on the viscosity, density, heat capacity, and surface tension of ionic liquid (IL)-IL binary mixtures by combining the group contribution (GC) method with three machine learning algorithms: artificial neural network, XGBoost, and LightGBM. A large number of experimental data from reliable open sources is exhaustively collected to train, validate, and test the proposed ML-based GC models. Furthermore, the Shapley Additive Explanations technique is employed to quantify the influential factors behind all the studied properties. Finally, these ML-based GC models are sequentially integrated into computer-aided mixed solvent design, process design, and optimization through an industrial case study of recovering hydrogen from raw coke oven gas. Optimization results demonstrate their high computational efficiency and integrability in solvent and process design, while also highlighting the significant potential of IL-IL binary mixtures in practical applications.
Description
This is the peer reviewed version of the following article: Chen Y, Ma S, Lei Y, et al. Ionic liquid binary mixtures: Machine learning-assisted modeling, solvent tailoring, process design, and optimization. AIChE J. 2024; 70(5):e18392. doi:10.1002/aic.18392, which has been published in final form at https://doi.org/10.1002/aic.18392. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. This article may not be enhanced, enriched or otherwise transformed into a derivative work, without express permission from Wiley or by statutory rights under applicable legislation. Copyright notices must not be removed, obscured or modified. The article must be linked to Wiley’s version of record on Wiley Online Library and any embedding, framing or otherwise making available the article or pages thereof by third parties from platforms, services and websites other than Wiley Online Library must be prohibited.. © 2024 American Institute of Chemical Engineers. This article will be embargoed until 04/15/2025.
Keywords
H2 recovery, ionic liquid mixtures, machine learning, property modeling, solvent tailoring
Citation
Chen Y, Ma S, Lei Y, et al. Ionic liquid binary mixtures: Machine learning-assisted modeling, solvent tailoring, process design, and optimization. AIChE J. 2024; 70(5):e18392. doi:10.1002/aic.18392