Prediction of Henry's law constants of CO 2 in imidazole ionic liquids using machine learning methods based on empirical
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ORIGINAL PAPER
Prediction of Henry’s law constants of CO2 in imidazole ionic liquids using machine learning methods based on empirical descriptors Ting Wu1 · Wan‑Li Li1 · Meng‑Yao Chen1 · Yan‑Mei Zhou1 · Qing‑You Zhang1 Received: 29 June 2020 / Accepted: 3 November 2020 © Institute of Chemistry, Slovak Academy of Sciences 2020
Abstract In this study, a total of 160 experimental data points of Henry’s law constant of CO2 in 32 imidazole ionic liquids (ILs) were collected, with the temperatures range from 283 to 350 K. Herein intuitive and explanatory descriptors related to Henry’s law constant (HLC) were suggested from the 2D structural features of the ILs according to experimental experience and laws. Temperature was used as another variable due to its significant effect on Henry’s law constant. Three machine learning methods were used to construct models to fast predict the HLC based on suggested descriptors. Multi-layer Perceptrowas mainly used to build the model and compared with the results of Random forest and Multiple Linear Regression after investigating the outliers and variable selection. In addition, if only one data point was left at a similar temperature and the reduced dataset was also used to build models in the same procedure, the results were not as good as those of the full dataset but still satisfactory. Keywords Henry’s law constant · Ionic liquids · CO2 · Machine learning · QSPR
Introduction Carbon dioxide, whose increase in concentration is the main cause of the greenhouse effect, is one of the main greenhouse gases. As people pay more attention to environmental issues, the technologies of carbon dioxide capture arousing more and more interests (Orhan et al. 2016). There are already some methods for capturing CO2 (such as adsorption, absorption, cryogenic methods, separation with membranes, etc.), and the amine-based solvents method is currently the most commonly used method (Zhang et al. 2013). However, due to its volatility and corrosivity, this method is potentially environmentally threatening and its operation is unstable (Bahadur et al. 2015; Dutcher et al. 2015).
Electronic supplementary material The online version of this article (https://doi.org/10.1007/s11696-020-01415-8) contains supplementary material, which is available to authorized users. * Qing‑You Zhang [email protected] 1
Henan Engineering Research Center of Industrial Circulating Water Treatment, Henan Joint International Research Laboratory of Environmental Pollution Control Materials, Henan University, Kaifeng 475004, Henan, China
Ionic liquids, as a green alternative to traditional volatile solvents, have excellent properties, such as low vapor pressures, recyclable and adjustable characteristics, good thermal stability and so on (Welton 1999; Rogers and Seddon 2003; Hallett and Welton, 2011). Thus, ILs have the potential to become a new option for capturing C O2 (Zhang et al. 2013). Since the first discovery that CO2 was soluble in ILs was made by Blanchard et al. (1999), then some experimental and
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