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![-Selectivity at infinite dilution for the cyclopentane/neohexane system in the ILs computed by COSMO-RS (at ambient temperature, T = 298.15 K). 1. [AlCl 4 ] − , 2. [B(CN) 4 ] − , 3. [BF 4 ] − , 4. [Br] − , 5. [BuSO 4 ] − , 6. [CF 3 COO] − , 7. [CH 3 COO] − , 8. [CH 3 SO 4 ] − , 9. [ClO 4 ] − , 10. [Cl] − , 11. [DBP] − , 12. [DEP] − , 13. [DMP] − , 14. [EtSO4] − , 15. [H 2 PO 4 ] − , 16. [HSO 4 ] − , 17. [N(CN) 2 ] − , 18. [NO 3 ] − , 19. [NTf 2 ] − , 20. [SCN] − , 21. [TOS] − , and 22. [TS] − .](profile/Liu-Yansheng/publication/320500797/figure/fig1/AS:1138790395580416@1648520196417/Selectivity-at-infinite-dilution-for-the-cyclopentane-neohexane-system-in-the-ILs.jpg)
-Selectivity at infinite dilution for the cyclopentane/neohexane system in the ILs computed by COSMO-RS (at ambient temperature, T = 298.15 K). 1. [AlCl 4 ] − , 2. [B(CN) 4 ] − , 3. [BF 4 ] − , 4. [Br] − , 5. [BuSO 4 ] − , 6. [CF 3 COO] − , 7. [CH 3 COO] − , 8. [CH 3 SO 4 ] − , 9. [ClO 4 ] − , 10. [Cl] − , 11. [DBP] − , 12. [DEP] − , 13. [DMP] − , 14. [EtSO4] − , 15. [H 2 PO 4 ] − , 16. [HSO 4 ] − , 17. [N(CN) 2 ] − , 18. [NO 3 ] − , 19. [NTf 2 ] − , 20. [SCN] − , 21. [TOS] − , and 22. [TS] − .
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![Fig. 2 -Optimized geometry of [PCNMIM][ClO 4 ].](profile/Liu-Yansheng/publication/320500797/figure/fig2/AS:1138790395588610@1648520196461/Optimized-geometry-of-PCNMIMClO-4_Q320.jpg)
A conceptual design of extractive distillation for the separation of cyclopentane and neohexane mixtures using a mixture of N,N-dimethyl formamide (DMF) and ionic liquid (IL) as entrainer is developed. [PCNMIM][ClO4] was found to be the most promising solvent through the COSMO-RS calculations. Quantum chemistry calculations were then carried out to...
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... proposed by Luyben (Luyben and Yu, 2009) were adopted to analyze the separation process of neohexane/cyclopentane systems using different solvents. Financial analysis of the process was carried out in terms of capital cost and energy cost, with the payback period set to three years. The optimized operation conditions of two processes are shown in Fig. 10. The costs of the two processes are listed in Table 7. The total TAC of the ILcontaining process was lower than that of the process using DMF by 21.49%. Consequently, the process using the mixture of [PCNMIM][ClO 4 ] and DMF as solvent was more economical than that using DMF. These results also confirmed that mixed solvents comprised ...
Citations
... Currently, there are some works involving isobaric vapour-liquid equilibrium for cyclopentane with 2,2-dimethylbutane and DMF under vacuum, but as far as we know there are not references for isobaric VLE studies on the binary system neohexane + DMF. Moreover, there are isobaric VLE data of ternary system cyclopentane-2,2-dimethylbutane-DMF in the NIST [10]. Unlike the works above, it is at atmospheric pressure (101.3 kPa) that we measured the VLE data of three binary systems, which will give more direct guidance for industry production since the separation of cyclopentane-2,2-dimethylbutane is generally carried out at atmospheric pressure. ...
The vapor–liquid phase equilibrium (VLE) data for binary systems of neohexane + cyclopentane, neohexane + N,N-dimethylformamide (DMF), cyclopentane + DMF and ternary system of neohexane + cyclopentane + DMF were determined with a modified Rose still at 101.3 kPa, and all the binary data passed the Wisniak’s test (D < 5), which accorded with the thermodynamic consistency. Three activity coefficient models namely, Wilson, NRTL and UNIQUAC were used to correlate VLE data and get binary interaction parameters, then the ternary VLE data of neohexane + cyclopentane + DMF were estimated based on these model parameters using Aspen Plus software. The estimation values of the three models agree well with the experimental data (σ(T) < 0.5 K). Moreover, the analysis of the effect of DMF on the vapor–liquid phase equilibrium shows that DMF can act as an effective extractant for the system studied.
Ionic liquids (ILs) are promising alternative compounds that enable the development of technologies based on their unique properties as solvents or catalysts. These technologies require integrated product and process designs to select ILs with optimal process performances at an industrial scale to promote cost-effective and sustainable technologies. The digital era and multiscale research methodologies have changed the paradigm from experiment-oriented to hybrid experimental–computational developments guided by process engineering. This Review summarizes the relevant contributions (>300 research papers) of process simulations to advance IL-based technology developments by guiding experimental research efforts and enhancing industrial transferability. Robust simulation methodologies, mostly based on predictive COSMO-SAC/RS and UNIFAC models in Aspen Plus software, were applied to analyze key IL applications: physical and chemical CO2 capture, CO2 conversion, gas separation, liquid–liquid extraction, extractive distillation, refrigeration cycles, and biorefinery. The contributions concern the IL selection criteria, operational unit design, equipment sizing, technoeconomic and environmental analyses, and process optimization to promote the competitiveness of the proposed IL-based technologies. Process simulation revealed that multiscale research strategies enable advancement in the technological development of IL applications by focusing research efforts to overcome the limitations and exploit the excellent properties of ILs.
Biobutanol is produced from lignocellulose fermentation. Owing to the abundance of this feedstock and the similarities between the properties of biobutanol and gasoline, biobutanol represents a promising alternative to current crude-oil-based automotive fuel. Environmentally friendly recovery of biobutanol from the fermentation products is essential for achieving carbon-neutral production. Because extraction substantially lowers the energy demand for distillation, an eco-friendly deep eutectic solvent (DES) was applied for biobutanol extraction here, and the non-random two-liquid (NRTL) parameters that were compatible with the process design program were derived using experimental measurements and molecular simulations. For the liquid-liquid equilibrium (LLE) parameter estimation, a non-iterative procedure was introduced with a suitable arrangement of binary parameters for the DES. Compared to previous studies, the process design results indicate a marked reduction in energy consumption for the near-complete recovery of high-purity biobutanol, requiring a comparable investment.
The isobaric vapor–liquid equilibrium (VLE) data for the quaternary system sec-butyl acetate (SBAC) + sec-butyl alcohol (SBA) + dimethyl sulfoxide (DMSO) + 1-ethyl-3-methylimidazolium acetate ([EMIm][OAc]) were measured at 101.3 kPa. The non-random two liquid (NRTL) model was used to correlate the data and the binary interaction parameters were obtained. The correlation results agreed well with the experimental data. Compared with traditional organic solvents, the mixed solvent consisted of [EMIm][OAc] and DMSO performs better on improving the relative volatility of SBAC to SBA. The mixed solvent is a promising entrainer for the separation of SBAC–SBA mixtures by extractive distillation.
The “double carbon” goal puts forward new requirements for the low-carbon development of industrial parks. This work focuses on the process intensification by the combination of reactive and extractive distillation (RED) with ionic liquids-based mixed solvents (ILMS) for ester hydrolysis to alcohol process to improve the distillation process performance. The relative volatility is used as an indicator for the screening of traditional organic solvents. Based on solubility and selectivity, COSMO-RS model is performed for the screening of ionic liquid entrainers. The process performances were compared with the benchmarked RED using dimethyl sulfoxide as entrainer process according to simulation results. RED with partial reflux using ILMS process could reduce energy consumption and TAC by 26.44% and 24.66%, respectively. Further, the combination of reactive distillation column with partial reflux and dividing wall column extractive distillation process (REDWC) using ILMS can reduce energy consumption and TAC by 28.81% and 28.38%, respectively. Compared with the benchmark process, the novel RDWCED process has excellent energy, economic and environmental performance, and has broad industrial application prospects.
Hydrofluorocarbon refrigerants are being phased out over the next two decades due to concerns about high global warming potential. In order to separate refrigerant mixtures that form azeotropes, new technologies will be required. Currently, fractional distillation is unable to efficiently separate azeotropic refrigerant mixtures. Extractive distillation using an ionic liquid as the entrainer offers a solution. Vapor-liquid equilibria data for refrigerants difluoromethane (HFC-32), pentafluoroethane (HFC-125), 1,1,1,2-tetrafluoroethane (HFC-134a), 1,1,1-trifluoroethane (HFC-143a), chlorodifluoromethane (HCFC-22), propane (HC-290), and isobutane (HC-600a) and ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate ([C4C1im][PF6]) was regressed using the Peng-Robinson equation of state with the van der Waals 1-parameter mixing rule and Boston-Mathias nonideal correction. Process flow diagrams using ASPEN simulations were prepared for demonstrating how multicomponent mixtures of these refrigerants can be separated. Opportunities for measuring and modeling the solubility of new refrigerants in ionic liquids are discussed, and challenges remain for effectively separating some azeotropic refrigerant mixtures containing hydrofluorocarbons and hydrocarbons.
To recover diisopropyl ether (DIPE) and isopropyl alcohol (IPA) from industrial wastewater through extractive distillation (ED), the most suitable extrainer 1-ethyl-3-methylimidazolium acetate ([EMIM][OAc]) was screened out by comparing the selectivity of DIPE to IPA and IPA to water in ionic liquids (ILs) composed of 9 common cations and 12 common anions. Theoretical insight at the molecular level based on surface charge-density (σ-profiles) and excess enthalpy (HE) was provided to analyze the hydrogen bonding and separation mechanism between IL and the azeotrope. Isobaric vapor-liquid equilibrium (VLE) experiment of DIPE + IPA + [EMIM][OAc] and IPA + water + [EMIM][OAc] further validated the predicted results. After inputting the binary interaction parameters, the ternary ED configuration with [EMIM][OAc] as entrainer was simulated, and the thermal integration scheme was further explored. Comprehensive evaluation demonstrated that when compared to ethylene glycol (EG), the energy-integrated ED scheme with [EMIM][OAc] as entrainer saves energy consumption and the total annual cost (TAC) of 27.71% and 12.29%, respectively. This separation method provides a more energy-efficient and environmentally friendly choice for clean production of IPA.
