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 …

Hydrocarbon extraction with ionic liquids

G Yu, C Dai, N Liu, R Xu, N Wang, B Chen - Chemical Reviews, 2024 - ACS Publications
Separation and reaction processes are key components employed in the modern chemical
industry, and the former accounts for the majority of the energy consumption therein. In …

In silico COSMO-RS predictive screening of ionic liquids for the dissolution of plastic

M Mohan, JD Keasling, BA Simmons, S Singh - Green Chemistry, 2022 - pubs.rsc.org
Plastic waste is currently produced at an alarmingly high rate, nearing 400 Mt per year. The
accumulation of plastics in the environment is growing rapidly, yet our knowledge of their …

Computer‐aided design of ionic liquids as solvents for extractive desulfurization

Z Song, C Zhang, Z Qi, T Zhou, K Sundmacher - AIChE Journal, 2018 - Wiley Online Library
Although ionic liquids (ILs) have been widely explored as solvents for extractive
desulfurization (EDS) of fuel oils, systematic studying of the optimal design of ILs for this …

Core–Shell Type Ionic Liquid/Metal Organic Framework Composite: An Exceptionally High CO2/CH4 Selectivity

M Zeeshan, V Nozari, MB Yagci, T Isık… - Journal of the …, 2018 - ACS Publications
Here, we present a new concept of a core–shell type ionic liquid/metal organic framework
(IL/MOF) composite. A hydrophilic IL, 1-(2-hydroxyethyl)-3-methylimidazolium …

Ionic liquids for the removal of sulfur and nitrogen compounds in fuels: a review

NE Paucar, P Kiggins, B Blad, K De Jesus… - Environmental …, 2021 - Springer
Air pollution is partly due to the emission of toxic sulfur and nitrogen oxides during fuel
combustion. Therefore, these compounds should be removed from fuels. For that, ionic …

Message-passing neural network based multi-task deep-learning framework for COSMO-SAC based σ-profile and VCOSMO prediction

J Zhang, Q Wang, W Shen - Chemical Engineering Science, 2022 - Elsevier
The correct implementation of the quantum mechanics (QM) calculation for COSMO-SAC
based surface charge density profiles (σ-profile) and cavity volumes (V COSMO) is tricky and …

Recent advances in ionic liquids as alternative to surfactants/chemicals for application in upstream oil industry

A Bera, J Agarwal, M Shah, S Shah, RK Vij - Journal of Industrial and …, 2020 - Elsevier
The oil industry is in search of the stable chemicals that can be applied in drilling,
stimulation, enhanced oil recovery at high temperature and high salinity reservoirs …

[HTML][HTML] Ionic liquids and NADES for removal of organic pollutants and heavy metals in wastewater: A comprehensive review

MK Al Hassan, A Alfarsi, MS Nasser, IA Hussein… - Journal of Molecular …, 2023 - Elsevier
Wastewater treatment is a vital process to protect people and local ecosystems from toxic
elements found in wastewater and keep the environment clean. However, conventional …

An Integrated Computational–Experimental Hierarchical Approach for the Rational Design of an IL/UiO‐66 Composite Offering Infinite CO2 Selectivity

M Zeeshan, HC Gulbalkan, O Durak… - Advanced Functional …, 2022 - Wiley Online Library
Owing to the possibility of generating theoretically unlimited numbers of ionic liquid (IL)–
metal‐organic framework (MOF) combinations, experimental studies on IL/MOF composites …