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

doi:10.1021/acs.jcim.1c00212

	Prediction of the Liquid-Liquid Extraction Properties of Imidazolium-Based Ionic Liquids for the Extraction of Aromatics from Aliphatics
	Yu, Tianhao 1,2; Olsson, Emilia 1; Lian, Guoping 1; Liu, Lei 2; Huo, Feng 2; Zhang, Xiangping 2; Cai, Qiong 1
刊名	JOURNAL OF CHEMICAL INFORMATION AND MODELING
	2021-07-26
卷号	61 期号:7 页码:3376-3385
ISSN号	1549-9596
DOI	10.1021/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.
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关键词	AUXILIARY BASIS-SETS ; PYROLYSIS GASOLINE ; MOLECULAR-DYNAMICS ; FORCE-FIELD ; BINARY-MIXTURE ; NAPHTHA FEED ; SEPARATION ; PARTITION ; PLUS ; DEAROMATIZATION
WOS研究方向	Pharmacology & Pharmacy ; Chemistry ; Computer Science
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000678396200018
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
内容类型	期刊论文
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.Univ Surrey, Dept Chem & Proc Engn, Surrey GU2 7XH, England 2.Chinese Acad Sci, Inst Proc Engn, Beijing Key Lab Ion Liquids Clean Proc, Beijing 100049, Peoples R China
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.