Review
Chemistry, Physical
Yanrong Liu, Zhengxing Dai, Zhibo Zhang, Shaojuan Zeng, Fangfang Li, Xiangping Zhang, Yi Nie, Lei Zhang, Suojiang Zhang, Xiaoyan Ji
Summary: This study comprehensively collected and summarized the solubilities of CO2 in physical- and chemical-based ILs/DESs, as well as the COSMO-RS models predicting these properties. Chemical-based ILs/DESs were found to be more effective for CO2 capture, especially those with functionalized cations and anions, and superbase DESs.
GREEN ENERGY & ENVIRONMENT
(2021)
Article
Chemistry, Physical
Tiezhu Su, Zhen Tang, Chao Yin, Yang Yang, Hongtao Wang, Li Peng, Yuzhong Su, Peifeng Su, Jun Li
Summary: This paper investigates the structures of quaternary ammonium ionic liquids and their interactions with CO2 using density functional theory, QTAIM and NCI analysis, GKS-EDA method, COSMO-RS calculation, and molecular dynamics simulation. The study provides insights into the macroscopic solubility of CO2 in QAILs and gas selectivity properties.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Chenglong Zhang, Jin Wu, Ruixue Wang, En Ma, Liang Wu, Jianfeng Bai, Jingwei Wang
Summary: Ionic liquids are promising solvents for the absorption of volatile organic compounds. By studying the effects of different structural features on solubility, potential solvents can be identified and the relationship between various interaction energy parameters and solubility can be determined. The study provides a fundamental basis and practical data for the control and treatment of VOCs.
GREEN ENERGY & ENVIRONMENT
(2021)
Article
Chemistry, Physical
Joachim Eichenlaub, Paulina W. Rakowska, Adam Kloskowski
Summary: As an environmentally friendly alternative, ionic liquids are potential candidates for carbon capture processes. Computational methods are preferred for assessing their potential applications due to the time-consuming and expensive nature of laboratory research. In this study, three quantitative structure-property relationship models were created to predict the Henry's law constant of CO2 in 62 ionic liquids. The models showed satisfactory statistical parameters and provided guidelines for designing ionic liquids with increased CO2 absorption capacity.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Di Zhao, Chen Liu, Yonggang Wang, Haiyong Zhang
Summary: In this study, ionic liquids were utilized to separate anthracene and carbazole, resulting in highly efficient solvents with improved purity of the refined compounds. The separation mechanism of anthracene and carbazole was also discussed in detail, showcasing the potential of ILs in chemical industry applications.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Review
Chemistry, Multidisciplinary
Sahar Foorginezhad, Gangqiang Yu, Xiaoyan Ji
Summary: CO2 capture is crucial for reducing emissions and purifying gases. Using liquid green absorbents, such as ionic liquids (IL) and deep eutectic solvents (DES), has been proposed as an effective option. This research reviewed the recent progress in ILs/DESs for CO2 capture and predicted their properties using COSMO-RS, providing insight for developing IL/DES-based technologies. The top 10 ILs/DESs were also listed based on specific criteria.
FRONTIERS IN CHEMISTRY
(2022)
Article
Chemistry, Physical
Sulafa Abdalmageed Saadaldeen Mohammed, Wan Zaireen Nisa Yahya, Mohamad Azmi Bustam, Md Golam Kibria, Asiah Nusaibah Masri, Nurul Diyana Mohd Kamonwel
Summary: Ionic liquids (ILs) as electrolytes have unique properties and have attracted attention. This study experimentally evaluated the reduction potentials of five ILs and investigated the parameters that affect their reduction stability. It was found that considering the molecular interaction is crucial for predicting the reduction stability, rather than solely relying on the individual energy levels of the cations or anions.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Amir Sada Khan, Taleb Ibrahim, Noor Akbar, Mustafa Khamis, Ruqaiyyah Siddiqui, Paul Nancarrow, Farouq Sabri Mjalli, Naveed Ahmed Khan, Nabil Abdel Jabbar
Summary: In this study, the efficiency of three ionic liquids with a common cation trioctylammonium and different anions for removing phenol from aqueous solution was investigated. The [TOA][4-phenylbutanoate] ionic liquid showed the best performance and was further optimized for process parameters. The interaction modes between these ionic liquids and phenol were modeled, and their cytotoxicity towards human cells was found to be lower than commonly used alternatives.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Engineering, Chemical
Zhixing Wu, Sensen Shi, Guoxiong Zhan, Fei Chang, Yinge Bai, Xiangping Zhang, Jeffery C. S. Wu, Shaojuan Zeng
Summary: Through multi-scale investigation and optimization using the COSMO-RS model, 1-ethyl-1-methylpiperidinium acetate was identified as the optimal IL for DCM absorption with excellent performance and the lowest operational cost among the studied cases.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Engineering, Chemical
Zhengxing Dai, Yifeng Chen, Chang Liu, Xiaohua Lu, Yanrong Liu, Xiaoyan Ji
Summary: The study utilized literature survey and prediction model to obtain heat capacity data for 117 ionic liquids at different temperatures, demonstrating the reliability of COSMO-RS for predicting the heat capacity of ionic liquids.
CHINESE JOURNAL OF CHEMICAL ENGINEERING
(2021)
Article
Chemistry, Physical
Congwen Qin, Hongshuai Gao, Xue Liu, Xinxin Li, Yanyan Xie, Yan Bai, Yi Nie
Summary: This study used COSMO-RS to predict the dissolution ability of 143 kinds of ILs for human hair, and screened out five-imidazole based ILs with strong dissolution ability. The effects of dissolution temperature, mass ratio, water content, and the recycle performance of ILs on the dissolution process were systematically studied. The structure of regenerated keratin was characterized and found to be similar to human hair.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
F. Olea, G. Merlet, C. Araya-Lopez, R. Cabezas, E. Villarroel, E. Quijada-Maldonado, J. Romero
Summary: This paper presents an experimental and theoretical study for a perstraction system to recover diluted vanillin from aqueous solutions using an organophilic and hydrophobic membrane of polydimethylsiloxane (PDMS), and three hydrophobic ionic liquids as the extractant phase. The proposed mass transfer model demonstrated that PDMS membrane and IL are the main mass transfer resistances. Among the ILs studied, [P6,6,6,14][DCA] showed higher transmembrane flux but also higher water transmembrane flux, while [omim][Tf2N] exhibited better vanillin/water selectivity.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Engineering, Chemical
Andreia S. L. Gouveia, Maria Yanez, Vitor D. Alves, J. Palomar, C. Moya, Daniel Gorri, Liliana C. Tom, Isabel M. Marrucho
Summary: This study demonstrates the mixed gas separation performance of PIL-IL membranes using different weight percentages of ILs, showing increased permeabilities with temperature and minimal differences in permselectivities between mixed and ideal gas mixtures. The PIL-IL membranes exhibit great potential for biohydrogen separation, surpassing the Robeson upper bound for CO2/H-2 separation even under high temperature and pressure conditions.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Review
Chemistry, Physical
Amir Sada Khan, Taleb Hassan Ibrahim, Zeeshan Rashid, Mustafa Khamis, Paul Nancarrow, Nabil Abdel Jabbar
Summary: Through COSMO-RS screening, efficient ionic liquids for phenolic compound removal were identified, with findings showing that anions, cations, alkyl chain length, and functional groups on cations have significant impacts on the process. General guidelines for the proper selection of ILs for phenolic compound extraction from aqueous solution were proposed based on the screening results.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Oscar Nordness, Pratik Kelkar, Yuanyuan Lyu, Michael Baldea, Mark A. Stadtherr, Joan F. Brennecke
Summary: This study introduces an SVR machine learning framework for predicting properties of imidazolium ionic liquids by extracting universal features from COSMO-RS sigma profiles. After training and testing the model, it shows the ability to predict viscosity, conductivity, and density of unobserved ILs using the selected features. The performance of the model is compared with different kernels through cross-validation to ensure unbiased results.
JOURNAL OF MOLECULAR LIQUIDS
(2021)