Simulation based ionic liquid screening for benzene–cyclohexane extractive separation

Lyu, Zhaoxian; Zhou, Teng; Chen, Lifang; Ye, Yinmei; Sundmacher, Kai; Qi, Zhiwen

doi:10.1016/j.ces.2014.04.011

Cited by 58 publications

(56 citation statements)

References 49 publications

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“…All the DFT calculations are carried out with Gaussian 09 package. 35 The geometries of dimer, EG, anions, cations and the complexes of dimer/ILs/EG are fully optimized at the B3LYP/6-31++G** level, which could be used in the studies of noncovalent interactions 36,37 and performed with CYL view 38 at the same level to conrm the existence of H-bonds. Likewise, some studies have achieved reasonable results in correspondence with experiments by using the same level of theory.…”

Section: Methodsmentioning

confidence: 99%

Theoretical studies on glycolysis of poly(ethylene terephthalate) in ionic liquids

Xiao

Lü

et al. 2018

RSC Adv.

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Section: Methodsmentioning

confidence: 99%

Theoretical studies on glycolysis of poly(ethylene terephthalate) in ionic liquids

Xiao

Lü

et al. 2018

RSC Adv.

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“…Examples in this sense appear in bubble columns or extraction processes involving multiphase systems. In ionic fluids, which are strongly non-ideal, nonlinear reactions are encountered at interfaces separating two domains [33]. Well-known examples in this sense are Langmuir, Freundlich or Monod type reactions.…”

Section: Introductionmentioning

confidence: 99%

Analysis and Upscaling of a Reactive Transport Model in Fractured Porous Media with Nonlinear Transmission Condition

2016

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“…14 Moreover, it is convenient and easy to obtain a highly efficient IL through design and recombination of anions and cations. 15,16 However, due to the huge database of anions and cations, it is necessary to establish an efficient method to select suitable ILs.…”

Section: Introductionmentioning

confidence: 99%

COSMO‐RS based ionic liquid screening for the separation of acetonitrile and ethanol azeotropic mixture

Zhang

et al. 2020

J of Chemical Tech & Biotech

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BACKGROUND The selection of competent entrainer is very important for separating azeotrope systems by extractive distillation. Ionic liquids (ILs) are outstanding entrainers due to their excellent properties. However, it is time‐consuming to choose suitable ILs from the huge database of anions and cations. Herein, the selectivity and viscosity of ILs were combined as double standards to select suitable ILs for the separation of acetonitrile and ethanol mixture. RESULTS The selectivity and viscosity of 450 ILs (25 cations and 18 anions) were predicted based on Conductor‐like Screening Model for Real Solvents (COSMO‐RS). 1‐Butyl‐3‐methylimidazolium acetate [BMIM][Ac] was selected as a potential entrainer due to its higher selectivity and lower viscosity and [BMIM][Cl] was chosen as a comparison item as ILs with [Cl]− anion have separation performance next to [Ac]−‐based ILs. The vapor–liquid equilibrium (VLE) data of the acetonitrile + ethanol + ILs systems were determined at 101.3 kPa and correlated with the non‐random two‐liquid (NRTL) model. The result showed that the addition of the two ILs produced a salting‐out effect on acetonitrile and enhanced the relative volatility of acetonitrile to ethanol. Furthermore, [BMIM][Ac] exhibited better separation performance than [BMIM][Cl] and our previous reported ILs, which are consistent with the predicted results. The reduced density gradient (RDG) method indicated that hydrogen bonding dominated the interactions between ethanol and IL. CONCLUSION [BMIM][Ac] is a superior entrainer for the separation of acetonitrile–ethanol azeotrope. Compared to the previously studied ILs, there is a stronger hydrogen bond between ethanol and [BMIM][Ac]. This makes ethanol ‘bundled’ and acetonitrile more volatile, resulting in the superior separation performance of [BMIM][Ac]. © 2019 Society of Chemical Industry

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Simulation based ionic liquid screening for benzene–cyclohexane extractive separation

Cited by 58 publications

References 49 publications

Theoretical studies on glycolysis of poly(ethylene terephthalate) in ionic liquids

Theoretical studies on glycolysis of poly(ethylene terephthalate) in ionic liquids

Analysis and Upscaling of a Reactive Transport Model in Fractured Porous Media with Nonlinear Transmission Condition

COSMO‐RS based ionic liquid screening for the separation of acetonitrile and ethanol azeotropic mixture

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