Article
Chemistry, Physical
Shisheng Liang, Huiyuan Li, Yanli Zhang, Dingchao Fan, Yangyang Liu, Xianlong Wang, Zhaoyou Zhu, Yinglong Wang, Jianguang Qi
Summary: The application of ionic liquids (ILs) in extracting and separating n-butanol from octane was investigated. Surface charge density distributions, activity coefficients, distribution coefficients, and separation coefficients were calculated to understand the extraction mechanism of ILs. Molecular-scale analysis of intermolecular interactions provided insights into the separation mechanism of ILs.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Guoxuan Li, Qinghe Gao, Qinghua Liu, Chengmin Gui, Zhigang Lei
Summary: This study investigates the use of ionic liquids (ILs), particularly [BMIM][BF4], for extracting polycyclic aromatic hydrocarbons (PAHs) from fluid catalytic cracking (FCC) diesel. The results show that [BMIM][BF4] exhibits high selectivity in the model oil system and can produce high-purity products. The multistage countercurrent-reflux extraction process can improve the purity of PAHs, but at the expense of total cost and energy consumption.
Article
Chemistry, Physical
Lanyun Wang, Lingshuang Li, Yongliang Xu, Yao Li, Yan Wang, Tingxiang Chu
Summary: This study prepared various hybrid absorbents by mixing several alkali metal salts with [Bmim][BF4] or [Bmim][Ac] to absorb CO2. The hybrid absorbents based on [Bmim][BF4] showed enhanced absorption effect on CO2, while the hybrid absorbent based on [Bmim][Ac] had an inhibitory effect.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Engineering, Chemical
Kenia Marcatti de Sousa, Thailan Souza Pereira Lima, Ranyere Lucena de Souza, Bibiana Beatriz Nerli, Matheus M. Pereira, Cleide Mara Faria Soares, Alvaro Silva Lima
Summary: This study investigates the partitioning of antidepressants such as fluoxetine hydrochloride, paroxetine hydrochloride, and sertraline hydrochloride through the construction of phase diagrams for different biphasic systems. The driving force for phase separation is the comparison of hydrophobic/hydrophilic characteristics between the constituents, resulting in the selective isolation of pairs of these antidepressants. The recoveries were high, showing the effectiveness of the proposed systems in promoting the partitioning of antidepressants.
SEPARATION AND PURIFICATION TECHNOLOGY
(2022)
Article
Thermodynamics
Huiyuan Li, Yanli Zhang, Yuanyuan Shen, Zhengrun Chen, Zhaoyuan Ma, Zhaoyou Zhu, Yinglong Wang
Summary: This study focused on using ionic liquids to separate n-heptane and DMC, determining activity coefficients, calculating separation and distribution coefficients, analyzing the extraction mechanism, and measuring experimental data. The research laid a foundation for the large-scale application of green solvents and provided theoretical guidance for the computer-aided selection of solvents with good separation effects.
FLUID PHASE EQUILIBRIA
(2022)
Article
Engineering, Chemical
Gangqiang Yu, Chengna Dai, Biaohua Chen, Zhigang Lei, Zhong Wei, Kai Chen
Summary: This study systematically investigated the suitability of mixed solvents of triethylene glycol (TEG) and ionic liquids (ILs) as gas drying agents. The vapor-liquid equilibrium (VLE) behavior of mixed systems was experimentally measured and predicted using a model. Molecular dynamic simulations were performed to validate the microscopic mechanisms. The study provides theoretical guidance for the application of IL-based mixed absorbents in gas drying processes.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Chemistry, Physical
Zhengrun Chen, Yuanyuan Shen, Hongru Zhang, Yasen Dai, Yajuan Qu, Zhaoyou Zhu, Peizhe Cui, Yixin Ma, Yinglong Wang
Summary: This study investigated the separation mechanism of ionic liquids in the n-heptane-t-butanol mixture through molecular dynamics simulation, revealing that electrostatic energy and [OTF]- played key roles in the extraction process. The research showed that with the continuous growth of carbon chain, the extraction ability of ionic liquid was enhanced, but the solubility of raffinate was also increased.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Tian Yao, Jialing Song, Ya Gan, Cailing Feng, Lianxin Peng
Summary: This study successfully constructed temperature-sensitive magnetic ionic liquid aqueous two-phase systems and explored their potential applications in extraction and separation. The experimental results and theoretical correlations provide valuable references for future applications.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Engineering, Chemical
Chengmin Gui, Zhiwei Li, Zhigang Lei, Yichun Dong
Summary: This study introduced a combinatorial screening approach combining quantum chemical calculation and molecular dynamics simulation for selecting ionic liquid extractants to remove methanol from methylal. By calculating thermodynamic properties and evaluating separation performance, the best ionic liquid extractant was determined. The approach showed consistency between simulations and experiments, highlighting its usefulness for screening ILs for specific separation tasks.
CHEMICAL ENGINEERING SCIENCE
(2022)
Article
Biotechnology & Applied Microbiology
Yu Xue, Xiao-Guang Zhang, Ze-Ping Lu, Chao Xu, Hua-Jin Xu, Yi Hu
Summary: Various betaine ionic liquids were used to modify Candida antarctica lipase B (CALB), leading to improved catalytic activity, thermostability, and tolerance to organic solvents. The modification effect increased with the chain length of the ionic liquid. The introduction of the ionic liquid caused changes in the microenvironment and secondary structure of CALB. Molecular dynamics simulations showed that the modified CALB had a more stable structure and enhanced hydrolytic activity.
FRONTIERS IN BIOENGINEERING AND BIOTECHNOLOGY
(2022)
Article
Chemistry, Physical
Nuria Caeiro, Marta K. Wojtczuk, Hector Rodriguez, Eva Rodil, Ana Soto
Summary: This study explores the feasibility and conditions for recovering ionic liquids from mixtures with molecular solvents. The results indicate the difficulty of achieving high-purity recovery of ionic liquids even at low pressure and close to the temperature range where their thermal stability is compromised.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Chunlu Li, Ao Li, Xingchang Cha, Qingxiang Liu, Jun Gao, Dongmei Xu, Yixin Ma, Lianzheng Zhang
Summary: Ionic liquids have shown promise as solvents in the separation field due to their functional groups, with research focusing on the phenolate anion's effects on extracting heterocyclic N-compounds like pyrrole. The study evaluated the effectiveness of a phenolate-based ionic liquid in separating pyrrole through polarity analysis, showcasing the interaction mechanisms and selectivity for pyrrole in liquid-liquid phase behavior studies.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Physics, Applied
K. K. Mammadhasanov, S. A. Seyidova, M. D. Ibrahimova, V. M. Abbasov, H. J. Huseynov, A. V. Komolkin
Summary: This paper presents the results of simulation of extractive purification process using N-methylpyrrolidinium acetate ionic liquid as an extractant for model diesel fuel. The ionic liquid shows high extractive ability, achieving 85-90wt.% desulfurization and 60wt.% dearomatization. Experimental studies confirmed the effectiveness, with a 94.2wt.% purification against thiophene after 1 hour of contact with the ionic liquid.
MODERN PHYSICS LETTERS B
(2023)
Article
Chemistry, Physical
Kang Qiao, Jianxin Chen, Jian Han, Jihui Li, Huixin Zhang, Feng Dou, Jiahui Kan
Summary: The phase equilibrium of the HMTA-NH4Cl-H2O ternary system was studied to optimize the crystallization separation process for HMTA in wastewater treatment. The solubility of HMTA and NH4Cl in water was measured, and isothermal ternary system phase diagrams were generated. The solubility data were analyzed using the Extended UNIQUAC model and molecular simulations were used to understand the solubility behavior at a microscopic level.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Engineering, Chemical
Yu Zhang, Yanqiu Pan, Tao Zhang, Wei Wang, Xin Li
Summary: In this study, a screening method for ionic liquids (ILs) was developed using the fuzzy comprehensive evaluation function and COSMO-RS method for oil extraction desulfurization. One IL, 1-butyl-3-methylpyridinium dicyanamide ([BMPy][DCA]), was selected from 702 ILs to remove four sulfides from n-heptane. The separation mechanism was analyzed using the quantum chemistry method.
SEPARATION AND PURIFICATION TECHNOLOGY
(2023)
