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Prediction of the Liquid-Liquid Extraction Properties of Imidazolium-Based Ionic Liquids for the Extraction of Aromatics from Aliphatics

文献类型：期刊论文

作者Yu, Tianhao1,2; Olsson, Emilia2; Lian, Guoping2; Liu, Lei1; Huo, Feng1; Zhang, Xiangping1; Cai, Qiong2
刊名JOURNAL OF CHEMICAL INFORMATION AND MODELING
出版日期2021-07-26
卷号61期号:7页码:3376-3385
ISSN号1549-9596
DOI10.1021/acs.jcim.1c00212
英文摘要Liquid-liquid extraction (LLE) is an important technique to separate aromatics from aliphatics since these compounds have very similar boiling points and cannot be separated by distillation. Ionic liquids (ILs) are considered as potential extractants to extract aromatics from aliphatics. In this paper, molecular dynamics (MD) simulations were used to predict the extraction property (i.e., capacity and selectivity) of ILs for the LLE of aromatics from aliphatics. The extraction properties of seven different ILs including [C(2)mim] [Tf2N], [C(2)mim] [TFO], [C(2)mim] [SCN], [C(2)mim] [DCA], [C(2)mim] [TCM], [C(4)mim]- [Tf2N], and [C(8)mim][Tf2N] were investigated. Results show that ILs with shorter alkyl chain cations and [Tf2N](-) anion exhibit better extraction efficiency than other ILs, which is in agreement with previously reported experimental data on the extraction of toluene from aliphatics and further validated the reliability of the proposed model. The binding energies between ILs and organic molecules were calculated by the density functional theory, which help explain the different extraction behaviors of different ILs. The symmetry-adapted perturbation theory analysis was performed to further understand the interaction mechanisms between ILs and organics. Our study shows that the [Tf2N](-) anion also has the best extraction capability for heavier aromatics (o-xylene, m-xylene, and p-xylene) from common aliphatics (heptane and octane). The MD modeling approach can be a low-cost in silico tool for the high-throughput fast screening of ILs for the LLE of aromatics from aliphatics.
WOS关键词AUXILIARY BASIS-SETS ; PYROLYSIS GASOLINE ; MOLECULAR-DYNAMICS ; FORCE-FIELD ; BINARY-MIXTURE ; NAPHTHA FEED ; SEPARATION ; PARTITION ; PLUS ; DEAROMATIZATION
资助项目University of Surrey (UK) ; Unilever (UK) ; Beijing Key Laboratory of Ionic Liquids Clean Process, Institute of Process Engineering, Chinese Academy of Sciences (China) ; NSF of China[21878295] ; NSF of China[21890762] ; CAS Pioneer Hundred Talents Program
WOS研究方向Pharmacology & Pharmacy ; Chemistry ; Computer Science
语种英语
WOS记录号WOS:000678396200018
出版者AMER CHEMICAL SOC
资助机构University of Surrey (UK) ; Unilever (UK) ; Beijing Key Laboratory of Ionic Liquids Clean Process, Institute of Process Engineering, Chinese Academy of Sciences (China) ; NSF of China ; CAS Pioneer Hundred Talents Program
源URL[http://ir.ipe.ac.cn/handle/122111/49620]  
专题中国科学院过程工程研究所
通讯作者Cai, Qiong
作者单位1.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100049, Peoples R China
2.Univ Surrey, Dept Chem & Proc Engn, Surrey GU2 7XH, England
推荐引用方式
GB/T 7714		 Yu, Tianhao,Olsson, Emilia,Lian, Guoping,et al. Prediction of the Liquid-Liquid Extraction Properties of Imidazolium-Based Ionic Liquids for the Extraction of Aromatics from Aliphatics[J]. JOURNAL OF CHEMICAL INFORMATION AND MODELING,2021,61(7):3376-3385.
APA Yu, Tianhao.,Olsson, Emilia.,Lian, Guoping.,Liu, Lei.,Huo, Feng.,...&Cai, Qiong.(2021).Prediction of the Liquid-Liquid Extraction Properties of Imidazolium-Based Ionic Liquids for the Extraction of Aromatics from Aliphatics.JOURNAL OF CHEMICAL INFORMATION AND MODELING,61(7),3376-3385.
MLA Yu, Tianhao,et al."Prediction of the Liquid-Liquid Extraction Properties of Imidazolium-Based Ionic Liquids for the Extraction of Aromatics from Aliphatics".JOURNAL OF CHEMICAL INFORMATION AND MODELING 61.7(2021):3376-3385.

入库方式： OAI收割

来源：过程工程研究所

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