Computer-aided molecular design of ionic liquids as advanced process media: a review from fundamentals to applications

Z Song, J Chen, J Cheng, G Chen, Z Qi - Chemical Reviews, 2023 - ACS Publications
The unique physicochemical properties, flexible structural tunability, and giant chemical
space of ionic liquids (ILs) provide them a great opportunity to match different target …

Microwave encounters ionic liquid: synergistic mechanism, synthesis and emerging applications

Z Zhao, H Li, X Gao - Chemical Reviews, 2023 - ACS Publications
Progress in microwave (MW) energy application technology has stimulated remarkable
advances in manufacturing and high-quality applications of ionic liquids (ILs) that are …

Machine learning-guided discovery of ionic polymer electrolytes for lithium metal batteries

K Li, J Wang, Y Song, Y Wang - nature communications, 2023 - nature.com
As essential components of ionic polymer electrolytes (IPEs), ionic liquids (ILs) with high
ionic conductivity and wide electrochemical window are promising candidates to enable …

Prediction of Electrical Conductivity of Ionic Liquids: From COSMO-RS Derived QSPR Evaluation to Boosting Machine Learning

Z Chen, J Chen, Y Qiu, J Cheng, L Chen… - ACS Sustainable …, 2024 - ACS Publications
By virtue of their tunable physicochemical and electrochemical properties, ionic liquids (ILs)
provide a promising solution for enhancing the performance and safety of batteries. Toward …

Sapiential battery systems: beyond traditional electrochemical energy

T Zhang, J Yu, H Guo, J Qi, M Che, M Hou… - Chemical Society …, 2024 - pubs.rsc.org
As indispensable energy-storage technology in modern society, batteries play a crucial role
in diverse fields of 3C products, electric vehicles, and electrochemical energy storage …

Predictive modeling of physicochemical properties and ionicity of ionic liquids for virtual screening of novel electrolytes

DM Makarov, YA Fadeeva, LE Shmukler - Journal of Molecular Liquids, 2023 - Elsevier
In this paper, we present three regression models developed for predicting electrical
conductivity, viscosity, and density of ionic liquids. Combining these machine learning …

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 …

Thermophysical property prediction of anion-functionalized ionic liquids for CO2 capture

AN Keller, P Kelkar, M Baldea, MA Stadtherr… - Journal of Molecular …, 2024 - Elsevier
We develop a machine learning framework for predicting the density, viscosity, and heat
capacity of a family of anion-functionalized ionic liquids for CO 2 capture, specifically those …

Machine learning predictions of diffusion in bulk and confined ionic liquids using simple descriptors

NS Bobbitt, JP Allers, JA Harvey, D Poe… - … Systems Design & …, 2023 - pubs.rsc.org
Ionic liquids have many intriguing properties and widespread applications such as
separations and energy storage. However, ionic liquids are complex fluids and predicting …

Application of machine learning models to predict cytotoxicity of ionic liquids using VolSurf principal properties

GA Tabaaza, BN Tackie-Otoo, DB Zaini… - Computational …, 2023 - Elsevier
Abstract Ionic Liquids (ILs) are considered greener alternatives to traditional organic
solvents due to their unique physical and chemical properties. Nevertheless, recent studies …