[HTML][HTML] Machine learning for predicting the solubility of high-GWP fluorinated refrigerants in ionic liquids

S Asensio-Delgado, F Pardo, G Zarca… - Journal of Molecular …, 2022 - Elsevier
The development of technology to reduce the environmental impact of fluorinated refrigerant
gases (F-gases) is currently of outmost importance. The capture of F-gases in ionic liquids …

[HTML][HTML] Understanding the phase and solvation behavior of fluorinated ionic liquids

ML Ferreira, NSM Vieira, PJ Castro, LF Vega… - Journal of Molecular …, 2022 - Elsevier
Fluorinated ionic liquids (FILs) are defined as molecules having fluorinated tags equal to or
longer than 4 carbon atoms in the anion and/or cation structures. They present …

Computational and experimental study of different brines in temperature swing solvent extraction desalination with amine solvents

GD Barbosa, E Dach, X Liu, NY Yip, CH Turner - Desalination, 2022 - Elsevier
Rapid global urbanization and high-salinity wastewater disposal from industrial activities
have exerted significant pressure on water resources. Over the past few years, temperature …

Charge scaling parameter evaluation for multivalent ionic liquids with fixed point charge force fields

GD Barbosa, X Liu, KE O'Harra, JE Bara… - Journal of Ionic …, 2022 - Elsevier
Within the context of molecular simulations, one of the key force field parameters is the value
of the partial charges on different atom sites. Due to the influential role of electrostatics in the …

Synthesis of Vinylene‐Linked Thiopyrylium‐, Pyrylium‐, and Pyridinium‐Based Covalent Organic Frameworks by Acid‐Catalyzed Aldol Condensation

H Ji, G Yan, P Zou, H Wang, M Li… - … A European Journal, 2023 - Wiley Online Library
The development of new vinylene‐linked covalent organic frameworks (COFs) with special
ionic structure and high stability is challenging. Herein, we report a facile, general method …

Electronic structure calculations of the fundamental interactions in solvent extraction desalination

X Liu, C Turner - Journal of Molecular Liquids, 2022 - Elsevier
Solvent extraction desalination (SED) is a promising membrane-free desalination
technology, but new solvents are still needed that can improve the molecular-level water …

Understanding gas solubility of pure component and binary mixtures within multivalent ionic liquids from molecular simulations

X Liu, JE Bara, CH Turner - The Journal of Physical Chemistry B, 2021 - ACS Publications
Understanding the molecular-level solubility of CO2 and its mixtures is essential to the
progress of gas-treating technologies. Herein, we use grand canonical Monte Carlo …

Computational study of the electrostatic potential and charges of multivalent ionic liquid molecules

X Liu, CH Turner - Journal of Molecular Liquids, 2021 - Elsevier
The electrostatic interactions in ionic liquids (ILs) can be difficult to quantify, but this
information is very valuable for improving intermolecular potentials for performing molecular …

Thermal conductivity of the ionic liquid [HMIm][Tf2N] with compressed carbon dioxide

KS Al‐Barghouti, AM Scurto - AIChE Journal, 2022 - Wiley Online Library
The liquid thermal conductivity of the ionic liquid (IL), 1‐hexyl‐3‐methyl‐imidazolium bis
(trifluoromethylsulfonyl) amide ([HMIm][Tf2N]), saturated with compressed vapor and …

Synthesis and properties of symmetric glycerol-derived 1, 2, 3-triethers and 1, 3-diether-2-ketones for CO2 absorption

S Qian, X Liu, CH Turner, JE Bara - Chemical Engineering Science, 2022 - Elsevier
Five compounds bearing glycerol skeletons: 1, 3-diethoxypropan-2-one ([E, K, E]), 2, 5, 9, 12-
tetraoxatridecan-7-one ([ME, K, ME]), 1, 3-bis (2, 2, 2-trifluoroethoxy) propan-2-one ([F, K, F]) …