Application of interpretable machine learning models to improve the prediction performance of ionic liquids toxicity

D Fan, K Xue, R Zhang, W Zhu, H Zhang, J Qi… - Science of The Total …, 2024 - Elsevier
With the wide application prospect of ionic liquids (ILs) as solvent in the future industry, in
order to promote green and sustainable chemical engineering, the toxicity problem of common …

Modeling the toxicity of ionic liquids based on deep learning method

D Fan, K Xue, Y Liu, W Zhu, Y Chen, P Cui… - Computers & Chemical …, 2023 - Elsevier
This work proposed a hybrid molecular descriptor combined with deep learning method to
model and evaluate the rational application of ionic liquids (ILs) through deep convolutional …

Extraction mechanism analysis and energy saving enhancement of extraction separation of methyl tert-butyl ether and methanol by ionic liquid based on molecular …

Y Dai, Z Chen, X Liu, J Xing, Y Jiao, D Fan… - Separation and …, 2021 - Elsevier
Methyl tert-butyl ether as an excellent gasoline additive has been widely used. There are a
lot of mixtures of Methyl tert-butyl ether and methanol in the process of Methyl tert-butyl ether …

Prediction of CO2 solubility in ionic liquids via convolutional autoencoder based on molecular structure encoding

T Liu, D Fan, Y Chen, Y Dai, Y Jiao, P Cui… - AIChE …, 2023 - Wiley Online Library
In this study, novel molecular structure encoding descriptors composed of feature encoding
and one‐hot encoding was developed and then convolutional autoencoder was used to …

Lithium extraction from aqueous medium using hydrophobic deep eutectic solvents

K Xue, D Fan, X Wang, Z Dong, Z Zhu, P Cui… - Journal of …, 2023 - Elsevier
Because lithium resources are becoming increasingly scarce, their recovery is an urgent
problem that needs to be solved. In this paper, an environmentally friendly process for the …

Efficient Separation of Methyl tert-Butyl Ether Using Ionic Liquids from Computational Thermodynamics to Process Intensification

Y Zhang, Z Su, K Xue, J Xing, D Fan, J Qi… - Industrial & …, 2022 - ACS Publications
Ionic liquids (ILs) have been proposed as promising green solvents for the separation of
azeotropes. In this work, the efficient separation of methyl tert-butyl ether (MTBE) from gasoline …

Deep learning model based on Bayesian optimization for predicting the infinite dilution activity coefficients of ionic liquid-solute systems

D Fan, W Zhu, Y Chen, K Xue, T Liu, P Cui, J Qi… - … Applications of Artificial …, 2023 - Elsevier
The infinite dilution activity coefficient (γ ∞ ) is a crucial thermodynamic property that
provides a measure of the affinity between the solute and the solvent. In this work, three deep …

Liquid-liquid equilibrium experiment and mechanism analysis of menthol-based deep eutectic solvents extraction for separation of fuel additive tert-butanol

Z Su, Y Zhang, D Fan, P Cui, Z Zhu, Y Wang - Environmental Research, 2023 - Elsevier
Deep eutectic solvents (DESs) were synthesized using menthol as hydrogen bond acceptor
(HBA) and different carbon chain carboxylic acids as hydrogen bond donors (HBD). The …

Phase behavior and internal micro mechanism of separation acetonitrile from water by hydrophobic green solvents

Z Su, D Fan, K Xue, Y Zhang, X Liu, Z Zhu… - Journal of Environmental …, 2022 - Elsevier
As green solvents, deep eutectic solvents (DESs) have the advantages of low vapor pressure,
non-toxicity, low cost, and broad application prospects in the field of azeotropic separation…

Cobalt recovery from lithium battery leachate using hydrophobic deep eutectic solvents: Performance and mechanism

H Liu, K Xue, W Zhu, D Fan, Z Dong, Y Wang… - Process Safety and …, 2024 - Elsevier
This work introduces a sustainable and environmentally friendly process for extracting
cobalt from leach solution of waste lithium-ion batteries, which can effectively reduce …