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 …

A review on machine learning algorithms for the ionic liquid chemical space

S Koutsoukos, F Philippi, F Malaret, T Welton - Chemical science, 2021‏ - pubs.rsc.org
There are thousands of papers published every year investigating the properties and
possible applications of ionic liquids. Industrial use of these exceptional fluids requires …

COSMO-RS as a tool for property prediction of IL mixtures—A review

M Diedenhofen, A Klamt - Fluid Phase Equilibria, 2010‏ - Elsevier
In its first applications to ionic liquids the COSMO-RS method has shown to yield good
qualitative and satisfying quantitative predictions for the activity coefficients of neutral …

Understanding the Physical Absorption of CO2 in Ionic Liquids Using the COSMO-RS Method

J Palomar, M Gonzalez-Miquel, A Polo… - Industrial & …, 2011‏ - ACS Publications
The quantum chemical Conductor-like Screening Model for Real Solvents (COSMO-RS)
method was evaluated as a theoretical framework to computationally investigate the …

Utilization of ionic liquids and deep eutectic solvents in oil operations: Progress and challenges

A Sanati, MR Malayeri, O Busse, JJ Weigand - Journal of Molecular Liquids, 2022‏ - Elsevier
Unique properties of ionic liquids (ILs) and deep eutectic solvents (DESs) have given
impetus for widespread application in various fields of science, including the oil industry …

[HTML][HTML] An overview process analysis of the aromatic-aliphatic separation by liquid–liquid extraction with ionic liquids

P Navarro, D Moreno, M Larriba, J García… - Separation and …, 2023‏ - Elsevier
There is a lack of knowledge on comprehensive studies when dealing with ionic liquids and
extraction processes. In this work, the computational COSMO-based/Aspen multiscale …

Deep eutectic solvents as azeotrope breakers: liquid–liquid extraction and COSMO-RS prediction

ASL Gouveia, FS Oliveira, KA Kurnia… - ACS Sustainable …, 2016‏ - ACS Publications
The efficient and sustainable separation of azeotropic mixtures remains a challenge in
chemical engineering. In this work, the performance of benign solvents, namely deep …

Application of Artificial Intelligence-based predictive methods in Ionic liquid studies: A review

F Yusuf, T Olayiwola, C Afagwu - Fluid Phase Equilibria, 2021‏ - Elsevier
Comprehensive experimental investigation and accurate predictive models are required to
understand the dynamics in Ionic liquid (IL) properties. Examples of these predictive models …

Task-specific ionic liquids for efficient ammonia absorption

J Palomar, M Gonzalez-Miquel, J Bedia… - Separation and …, 2011‏ - Elsevier
A computational-experimental study was carried out to select ionic liquids with optimized
properties for absorption of ammonia (NH3). Firstly, a quantum-chemical COSMO-RS …

Adsorption of ionic liquids from aqueous effluents by activated carbon

J Palomar, J Lemus, MA Gilarranz, JJ Rodriguez - Carbon, 2009‏ - Elsevier
The separation of imidazolium-based ionic liquids (ILs) from aqueous solution by adsorption
has been investigated using a commercial activated carbon (AC) as adsorbent. Equilibrium …