Evaluation of the conductor-like screening model for real solvents for the prediction of the water activity coefficient at infinite dilution in ionic liquids

KA Kurnia, SP Pinho, JAP Coutinho - Industrial & Engineering …, 2014 - ACS Publications
Ionic liquids (ILs) have attracted great attention, from both industry and academia, as
alternative fluids for very different types of applications. The large number of cations and …

Overview of activity coefficient of thiophene at infinite dilution in ionic liquids and their modeling using COSMO-RS

P Matheswaran, CD Wilfred, KA Kurnia… - Industrial & …, 2016 - ACS Publications
Ionic liquids (ILs) gained a lot of attention, from both academe and industry, as alternative
liquids for different types of applications. Chemical and physical characteristics can be …

Ion speciation: a key for the understanding of the solution properties of ionic liquid mixtures

KA Kurnia, AM Fernandes, SP Pinho… - Physical Chemistry …, 2019 - pubs.rsc.org
Recently, combinations of two (or more) ionic liquids, known as ionic liquid mixtures, have
become popular and have a broad range of applications. However, the fundamental …

In silico calculation of infinite dilution activity coefficients of molecular solutes in ionic liquids: critical review of current methods and new models based on three …

K Paduszynski - Journal of chemical information and modeling, 2016 - ACS Publications
The aim of the paper is to address all the disadvantages of currently available models for
calculating infinite dilution activity coefficients (γ∞) of molecular solutes in ionic liquids …

An overview of the performance of the COSMO-RS approach in predicting the activity coefficients of molecular solutes in ionic liquids and derived properties at infinite …

K Paduszyński - Physical Chemistry Chemical Physics, 2017 - pubs.rsc.org
This paper reports a comprehensive evaluation of the conductor-like screening model for
real solvents (COSMO-RS) in predicting infinite dilution activity coefficients (γ∞) of …

Water Solubility Trends in Ionic Liquids: The Quantitative Structure–Property Relationship Model versus Molecular Dynamics

CES Bernardes, K Klimenko… - The Journal of …, 2021 - ACS Publications
The knowledge of water solubility in ionic liquids (ILs) is an important property with an
impact on the design of many physical and chemical processes, like the purification of …

[HTML][HTML] Predicting the ionicity of ionic liquids in binary mixtures based on solubility data: II

P Velho, C Lopes, EA Macedo - Fluid Phase Equilibria, 2023 - Elsevier
Ionic liquids (ILs) have been deeply investigated as possible substitutes for hazardous
organic solvents, but their recently acknowledged ionicity, together with their generally high …

What determines the miscibility of ionic liquids with water? Identification of the underlying factors to enable a straightforward prediction

M Klähn, C Stüber, A Seduraman… - The Journal of Physical …, 2010 - ACS Publications
Whether an ionic liquid (IL) is water-miscible or immiscible depends on the particular ions
that constitute it. We propose an explanation, based on molecular simulations, how ions …

Analysis of the isomerism effect on the mutual solubilities of bis (trifluoromethylsulfonyl) imide-based ionic liquids with water

MAR Martins, CMSS Neves, KA Kurnia, LM Santos… - Fluid Phase …, 2014 - Elsevier
The knowledge of the liquid–liquid equilibria (LLE) between ionic liquids (ILs) and water is
of utmost importance for environmental monitoring, process design and optimization …

[HTML][HTML] Predicting the ionicity of ionic liquids in binary mixtures based on solubility data

C Lopes, P Velho, EA Macedo - Fluid Phase Equilibria, 2023 - Elsevier
Ionic liquids (ILs) are ionic compounds which are liquid at room temperature and pressure,
and can be applied in many fields, such as industrial synthesis, catalysis, electrochemistry …