Design and screening of ionic liquids for C2H2/C2H4 separation by COSMO‐RS and experiments

Zhao, Xu; Yang, Qiwei; Xu, Dan; Bao, Zongbi; Zhang, Yi; Su, Baogen; Ren, Qilong; Xing, Huabin

doi:10.1002/aic.14782

Cited by 85 publications

(71 citation statements)

References 53 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…[43][44][45][46][47][48][49][50] A large number of ILs have been employed for the potential absorption separation of C 2 H 2 and C 2 H 4 . Zhao et al 51 have screened a new class of tetraalkylphosphonium ILs with high capacity and selectivity (0.476 mol/mol IL, selectivity up to 21.4) via a rapid screening method based on COSMO-RS. Palgunadi and Kim et al [52][53][54] reported the highly efficient selective removal of C 2 H 2 from C 2 H 4 by imidazolium-based ILs combined with various oxygen-containing anions such as dialkylphosphate ([Me 2 PO 4 ] 2 ), methylphosphonate ([MeHPO 3 ] 2 ), and acetate ([OAc] 2 , etc.).…”

Section: Introductionmentioning

confidence: 99%

Efficient adsorption separation of acetylene and ethylene via supported ionic liquid on metal‐organic framework

et al. 2016

Self Cite

View full text Add to dashboard Cite

Ionic liquid (IL) supported metal‐organic framework (MOF) was utilized to efficiently separate acetylene from ethylene. A common IL, 1‐butyl‐3‐methylimidazolium acetate ([Bmim][OAc]), was encapsulated into a hydrothermally stable MOF, namely MIL‐101(Cr). Characterization techniques including FTIR, Powder X‐ray diffraction, BET, and thermal gravimetric analysis were used to confirm successful encapsulation of the IL within MIL‐101(Cr). Adsorption isotherms of acetylene and ethylene in the IL‐encapsulated MOF were tested. From the results, the MOF composite retained a relatively high adsorption capacity. Remarkably, the adsorption selectivity of acetylene/ethylene has dramatically increased from 3.0 to 30 in comparison with the parent MIL‐101(Cr). Furthermore, the potential of industrial practice was examined by breakthrough and regeneration experiments. It not only satisfies the industrial production of removal of low level of acetylene from ethylene, but also is notably stable during the adsorption‐desorption process. The high designability of ILs combined with richness of MOFs’ structures exploits a novel blueprint for gas separation. © 2016 American Institute of Chemical Engineers AIChE J, 63: 2165–2175, 2017

show abstract

Section: Introductionmentioning

confidence: 99%

Efficient adsorption separation of acetylene and ethylene via supported ionic liquid on metal‐organic framework

et al. 2016

Self Cite

View full text Add to dashboard Cite

show abstract

“…Additionally, the [P 4444 ]C 17 COO] has a very strong hydrogen‐bond basicity with a Kamlet‐Traft parameters β value up to 1.60, which is expected to be effective in adsorbing and activating both HCl and C 2 H 2 . Indeed, 1 mol [P 4444 ][C 17 COO] could adsorb 2 mol HCl at 453.15 K and 1 bar 17 and approximately 0.5 mol C 2 H 2 at 298.15 K and 1 bar . n‐tetradecane (C 14 ) was selected as the cosolvent due to its excellent thermal stability and low viscosity (0.41 mpas 298.15 K vs. 300 mpas of LCC‐ILs 293.15 K) and most importantly, its immiscibility with NPs@LCC‐IL even under 180°C (Supporting Information Figure S3).…”

Section: Resultsmentioning

confidence: 99%

“…Very recently, we reported that anion functional carboxylate ILs and hybrid porous materials containing anions exhibited an extraordinary capacity for C 2 H 2 absorption . And we developed an active and stable metal NPs/nanostructured IL system for C 2 H 2 hydrochlorination .…”

Section: Introductionmentioning

confidence: 99%

“…However, toxic mercuric chloride causes serious environmental problems and is harmful to human health, making the exploration of environmentally friendly catalysts extremely urgent. Considerable catalytic activity has been achieved using transition metals such as, Au, Ru, and Pt . Hutchings et al have correlated the catalytic activity of metals with their electric potential; noting that the gold would be the most anticipated candidate catalyst instead of HgCl 2 .…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Metal nanoparticles in ionic liquid‐cosolvent biphasic systems as active catalysts for acetylene hydrochlorination

Yang

et al. 2018

AIChE Journal

Self Cite

View full text Add to dashboard Cite

Ionic liquid (IL)‐stabilized metal nanoparticles (NPs) have attracted increased attention as novel catalysts for various reactions due to their excellent stability and high activity. However, the high viscosity of ILs limits their applications. Here, for the first time, we reported an NPs@IL‐cosolvent liquid–liquid biphasic system for metal NPs catalysis. The NPs were successfully confined to IL phase, and abundant IL droplets containing NPs were generated under the reactant flow. The NPs@IL droplets served as microreactors for the catalysis; while the low viscosity organic phase enabled the rapid mass transfer of substances. The biphasic system exhibited improved performance for acetylene hydrochlorination than that of the pure IL system. An acetylene conversion of 98% and a selectivity of 99.5% were achieved along with a 90% decrease on IL usage. The tolerable gas hourly space velocity in the biphasic system for a satisfactory conversion was almost double that of the pure IL system. © 2018 American Institute of Chemical Engineers AIChE J, 64: 2536–2544, 2018

show abstract

“…Virtual screening involves generating thousands of potential structures and screening them for those structures that are predicted to have the desired properties. [13][14][15] The structure library to be virtually screened can be either a library of known and available compounds or a library of computer-generated structures, many of which have probably never been made. [1][2][3][4] However, outside of drug development, virtual screening is not a common practice.…”

Section: Introductionmentioning

confidence: 99%

A virtual screening approach to identifying the greenest compound for a task: application to switchable-hydrophilicity solvents

et al. 2015

View full text Add to dashboard Cite

A virtual or in-silico screening approach makes it much easier to identify the molecular structure that best combines efficacy for a specific task with safety and minimum environmental or health impacts. In this approach, software is used to generate a larger number of possible molecular structures and then to use QSARs (quantitative structure-activity relationships) to predict properties related to performance, safety, and health and environmental impact. The structures are are then given scores on criteria (such as flash point or toxicity) and an overall score. The method identifies compounds that have high scores for the 3 performance criteria and 7 health, safety, and environmental criteria. This method allows for larger-scale and faster screening than can be performed using human intellect and a benchtop approach. The success of this approach is demonstrated by its application to the identification of new and possibly greener switchable-hydrophilicity solvents (SHS). Three SHS were identified using this method. This approach to molecular design is entirely modular and can be applied to the design of almost any type of chemical. However, limitations of the method include the fact that it does not take into consideration the health and environmental costs of manufacturing the chemical.

show abstract

Design and screening of ionic liquids for C₂H₂/C₂H₄ separation by COSMO‐RS and experiments

Cited by 85 publications

References 53 publications

Efficient adsorption separation of acetylene and ethylene via supported ionic liquid on metal‐organic framework

Efficient adsorption separation of acetylene and ethylene via supported ionic liquid on metal‐organic framework

Metal nanoparticles in ionic liquid‐cosolvent biphasic systems as active catalysts for acetylene hydrochlorination

A virtual screening approach to identifying the greenest compound for a task: application to switchable-hydrophilicity solvents

Contact Info

Product

Resources

About