Article
Chemistry, Applied
Jinrui Zhang, Jie Yin, Wendi Fu, Hongshun Ran, Wei Jiang, Hongping Li, Wenshuai Zhu, Huaming Li, Ming Zhang
Summary: Silica-based porous ionic liquids (OS-PIL) functionalized with quaternary ammonium salt were successfully synthesized to remove dibenzo-thiophene (DBT) in model fuel. The OS-PIL exhibited high extraction activity with a Nernst partition coefficient of 4.22. The synergistic effect between porous materials and ionic liquids, along with the multiple sites in the quaternary ammonium salt, greatly contributed to the high extractive desulfurization efficiency.
FUEL PROCESSING TECHNOLOGY
(2023)
Article
Chemistry, Physical
Zhezheng Ding, Timing Fang, Guohui Zhou, Xiao Tang, Yan Wang, Xiaomin Liu
Summary: Metal-based coordinated ionic liquids have attracted attention for their high sulfide selectivity and desulfurization rate in extractive desulfurization. In this study, the interactions between NMP-FeCl3 and TH in the presence of model oil were systematically investigated using density functional theory. Various types of interactions, including S-Fe coordination, were observed. S-Fe coordination was identified as the predominant desulfurization mechanism for extracting TH from fuel oils.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Yanjing He, Yandong Guo, Fang Yan, Tianhao Yu, Lei Liu, Xiaochun Zhang, Tao Zheng
Summary: In this study, the interaction between ionic liquids (ILs) and graphene oxide (GO) was investigated using density functional theory. It was found that the adsorption of ILs on GO reduced the HOMO-LUMO energy gap, weakened hydrogen bonding interactions, and charge transfer played a key role in the adsorption process. Additionally, the forces at play depended on whether the ILs were on the hydroxyl side of GO or not, with van der Waals interactions being prominent.
CHEMICAL ENGINEERING SCIENCE
(2021)
Article
Chemistry, Physical
Ding Jiang, Yuting He, Jinrui Zhang, Jie Yin, Jing Ding, Shuang Wang, Hongping Li
Summary: Conjugate acid-base bi-functional PILs (CAB-PILs) with carboxylate and carboxyl branches were synthesized and used as catalysts for the cycloaddition reaction of glycidol with CO2. The catalyst exhibited excellent characteristics, containing both Lewis base and Bronsted acid sites, for converting CO2 to cyclic carbonate under mild conditions. It showed good reusability and remained excellent activity after five reaction cycles. The CCIm ionic monomer played a role in CO2 absorption and had a synergistic effect with the CEImCl in the CAB-PILs to promote cycloaddition reaction.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Alejandro Rivera-Pousa, Jose M. Otero-Mato, Carlos Damian Rodriguez-Fernandez, Kazem Zhour, Hadrian Montes-Campos, Trinidad Mendez-Morales, Luis M. Varela
Summary: This study investigates the adsorption behavior of ionic liquids mixed with metal ions on monolayer graphene using first-principles calculations. The analysis reveals that calcium and magnesium transfer the highest and lowest amount of charge, respectively, and the energy shift of the Dirac cone increases with the degree of charge transfer. The study also observes a stronger interaction of magnesium with the ionic liquid compared to other metal atoms.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Electrochemistry
Kun Yue, Chenxi Zhai, Shaonan Gu, Yanyan He, Jingjie Yeo, Guowei Zhou
Summary: The ionic liquid [MEMP][TFSI] can significantly improve the cycling performance of lithium metal batteries, increasing effective cycle number by as much as 84.6%. With [MEMP][TFSI] in the electrolyte, the Li metal anode shows low and stable polarization, excellent cycle performance, uniform Li deposit, thinner Li layer, and low interfacial impedance. The addition of [MEMP][TFSI] enhances the interaction between Li and oxygen, as well as the charge transfer from Li, leading to more stable battery cycling performance.
ELECTROCHIMICA ACTA
(2021)
Article
Chemistry, Physical
Abdul Rajjak Shaikh, Sergio Posada-Perez, Artur Brotons-Rufes, Jason J. Pajski, Vajiha, Gulshan Kumar, Ayesha Mateen, Albert Poater, Miquel Sola, Mohit Chawla, Luigi Cavallo
Summary: This study demonstrates the potential application of ionic liquids in separating CO2 and H2S through Density Functional Theory and Molecular dynamics simulations. The research reveals the stronger interactions between ILs and CO2/H2S, as well as the binding mechanisms between them.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Pablo Martinez-Crespo, Martin Otero-Lema, Oscar Cabeza, Hadrian Montes-Campos, Luis M. Varela
Summary: In this study, classical Molecular Dynamics and ab initio Density Functional Theory simulations were used to investigate the structure and single particle dynamics of ternary mixtures. The coordination numbers and electrical conductivities of different mixtures were calculated, and the differences between mixtures with protic and aprotic ionic liquids were analyzed, along with solvation and charge transport mechanisms.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Chang-Fei Yu, Shang-Hao Liu, Rui Xia, Ke-Fan Wu
Summary: This study investigates the thermal stability and decomposition characteristics of an imidazole ionic liquid 1-ethyl-3-methylimidazolium bis(trifluor omethylsulfonyl)imide ([Emim][NTf2]). The research combines experimental and theoretical methods to provide insights into the thermal decomposition behavior of ionic liquids.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Alejandro Gallegos, Jianzhong Wu
Summary: Classical density functional theory (cDFT) is used to investigate the electrosorption behavior of protic ionic liquids in porous electrodes. The study shows that the electric double layer capacitance can be significantly improved by optimizing the composition of the mixture. The research provides insight into the microscopic distribution of ions and solvents inside micropores.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Hong Li, Guanlun Sun, Dongyang Li, Li Xi, Peng Zhou, Xingang Li, Ji Zhang, Xin Gao
Summary: This study selected an appropriate ionic liquid to separate ethyl acetate and ethanol, and investigated the interaction mechanism between solvent molecules and the ionic liquid through quantum mechanics calculations and molecular dynamics simulations. The results showed that the introduction of ILs has a prominent effect on reducing the number of hydrogen bonds among solvent molecules. Increasing the concentration of the cation will enhance the interaction with solvent molecules.
GREEN ENERGY & ENVIRONMENT
(2021)
Article
Chemistry, Physical
Weixin Guan, Haiding Zhu, Yuanhang Zhang, Xuefeng Ren, Tingli Ma, Anmin Liu
Summary: This study combines theoretical calculations and molecular dynamics simulations to investigate the chemical properties of pyridine-based ionic liquids and their interfacial behavior with nickel and molybdenum surfaces. This approach allows for the selection of high-performance electrolytes or additives for electrodeposition and provides insights into the interaction between ionic liquids and metal surfaces.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Physical
Jingwen Li, Yanwen Guo, Junjun Tan, Bing Hu
Summary: A novel family of imidazole-based polyoxometalate dicationic ionic liquids catalysts were synthesized for efficient desulfurization of fuel oil, showing excellent desulfurization efficiency and recyclability. The possible mechanism of the ECODS process was proposed based on the catalytic performance under different conditions.
Article
Engineering, Chemical
Fanxiao He, Jin Yu, Hui Li, Yang Wu
Summary: This study reveals the adsorption mechanism of amino acid ionic liquids (AAILs) on graphene surfaces using density functional theory. The adsorption process is found to proceed spontaneously, and nitrogen doping significantly improves the combination of ions, resulting in better performance of N-Graphene compared to Graphene. Furthermore, the noncovalent nature of the adsorption is crucial to ion diffusion in electrolyte-electrode systems.
JOURNAL OF THE TAIWAN INSTITUTE OF CHEMICAL ENGINEERS
(2023)
Article
Chemistry, Multidisciplinary
Entian Li, Yuanyuan Zhu, Yang Xu, Yihan Zhang, Pei Yao
Summary: The combination of magnetic imidazole ionic liquids and cetyltrimethylammonium bromide was found to enhance the removal of dibenzothiophene (DBT) in gasoline, offering a promising solution for improving desulfurization performance.
SEPARATION SCIENCE AND TECHNOLOGY
(2021)