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Prediction of the Liquid-Liquid Extraction Properties of Imidazolium-Based Ionic Liquids for the Extraction of Aromatics from Aliphatics
Yu, Tianhao1,2; Olsson, Emilia1; Lian, Guoping1; Liu, Lei2; Huo, Feng2; Zhang, Xiangping2; Cai, Qiong1
2021-07-26
Source PublicationJOURNAL OF CHEMICAL INFORMATION AND MODELING
ISSN1549-9596
Volume61Issue:7Pages:3376-3385
AbstractLiquid-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.
DOI10.1021/acs.jcim.1c00212
Language英语
WOS KeywordAUXILIARY BASIS-SETS ; PYROLYSIS GASOLINE ; MOLECULAR-DYNAMICS ; FORCE-FIELD ; BINARY-MIXTURE ; NAPHTHA FEED ; SEPARATION ; PARTITION ; PLUS ; DEAROMATIZATION
Funding ProjectUniversity 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 Research AreaPharmacology & Pharmacy ; Chemistry ; Computer Science
WOS SubjectChemistry, Medicinal ; Chemistry, Multidisciplinary ; Computer Science, Information Systems ; Computer Science, Interdisciplinary Applications
Funding OrganizationUniversity 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
WOS IDWOS:000678396200018
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/49621
Collection中国科学院过程工程研究所
Corresponding AuthorCai, Qiong
Affiliation1.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
Recommended Citation
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.
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