Prediction of nitrogen solubility in ionic liquids by machine learning methods based on COSMO-derived descriptors

Y Tian, X Wang, Y Liu, W Hu - Chemical Engineering Science, 2024 - Elsevier
The inertness of nitrogen (N 2) results in extremely low N 2 solubility in most solvents.
However, in some important reactions, such as the nitrogen reduction reaction (NRR) driven …

Prediction of CO2 and N2 solubility in ionic liquids using a combination of ionic fragments contribution and machine learning methods

Y Tian, X Wang, Y Liu, W Hu - Journal of Molecular Liquids, 2023 - Elsevier
Ionic liquids (ILs) with many unique features can act as green solvents to dissolve some
gases. In this study, two databases are collected to predict the CO 2 and N 2 solubility in …

Intelligent prediction model of ammonia solubility in designable green solvents based on microstructure group contribution

T Liu, X Chu, D Fan, Z Ma, Y Dai, Z Zhu, Y Wang… - Molecular …, 2022 - Taylor & Francis
The rapid selection of environmentally friendly and efficient solvents is critical for improving
the safety, environmental protection, and efficiency of a process. In this study, a deep neural …

Predicting water solubility in ionic liquids using machine learning towards design of hydro-philic/phobic ionic liquids

E Can, A Jalal, IG Zirhlioglu, A Uzun… - Journal of Molecular …, 2021 - Elsevier
In this work, a database containing the solubility data for water in 16,137 ionic liquids (ILs),
which were formed by a combination of the most commonly used 163 cations (in nine …

Modeling solubility of oxygen in ionic liquids: Chemical structure-based machine learning systems compared to equations of state

R Nakhaei-Kohani, S Atashrouz… - Fluid Phase …, 2023 - Elsevier
The solubility of different gases such as O 2 in different liquids and finding the proper solvent
for the gas separation process is one of the important concerns that has received much …

Estimation of solubility of acid gases in ionic liquids using different machine learning methods

H Feng, P Zhang, W Qin, W Wang, H Wang - Journal of Molecular Liquids, 2022 - Elsevier
Ionic liquids (ILs) can capture acid gases that damaged the environment. Due to the
properties of low-cost and non-toxic, machine learning can be used to screen ILs for gas …

Prediction of CO2 solubility in pyridinium-based ionic liquids implementing new descriptor-based chemoinformatics models

P Valeh-e-Sheyda, MF Masouleh, P Zarei-Kia - Fluid Phase Equilibria, 2021 - Elsevier
Ionic liquids (ILs) are regarded as unique, attractive kinds of solvents, which can be utilized
in carbon dioxide (CO 2) capture processes. The preparation and design of such processes …

Insight to the prediction of CO2 solubility in ionic liquids based on the interpretable machine learning model

A Yang, S Sun, Y Su, ZY Kong, J Ren… - Chemical Engineering …, 2024 - Elsevier
In this work, we investigated three different machine learning (ML)-based models, ie,
gaussian process regression (GPR), LightGBM, and CatBoost, for predicting the solubility of …

Prediction of the solubility of acid gas hydrogen sulfide in green solvent ionic liquids via quantitative structure–property relationship models based on the molecular …

T Liu, Z Dong, W Zhu, Y Chen, M Zhou… - ACS Sustainable …, 2023 - ACS Publications
Ionic liquids (ILs) can be used as capturing acidic gases that damage the environment. By
establishing a quantitative structure–property relationship (QSPR) model of the IL structure …

Estimating CH4 and CO2 solubilities in ionic liquids using computational intelligence approaches

A Dashti, HR Harami, M Rezakazemi… - Journal of Molecular …, 2018 - Elsevier
In this work, we aimed to evaluate the high potential of different ionic liquids (ILs) in the field
of gas separation. The gas solubility values of natural gas comprised of methane (CH 4) and …