A Brief Review of the Prediction of Liquid–Liquid Equilibrium of Ternary Systems Containing Ionic Liquids by the COSMO-SAC Model

Yang, Jingwei; Hou, Zhengkun; Wen, Gui-Lin; Cui, Peizhe; Wang, Yinglong; Gao, Jun

doi:10.1007/s10953-019-00934-7

Cited by 34 publications

(14 citation statements)

References 76 publications

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“…The LLE for the systems of (NHA + MeOH + IL) is measured at 298.15 K and atmospheric pressure. The experimental equipment is the same as that used in our previous work, , using a self-designed balancing cell. The mixture is stirred at 800 r/min for 3 h, and the mixture is completely separated in 15 h. During the mixing and standing process, the temperature is controlled at 298.15 K using a cryostat with a standard deviation of 0.05 K.…”

Section: Methodsmentioning

confidence: 99%

Molecular Mechanism and Extraction Performance Evaluation for Separation of Methanol and n-Hexane via Ionic Liquids as Extractant

Zhang

Chen

Shen

et al. 2020

ACS Sustainable Chem. Eng.

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Biodiesel is considered as one of the best resources to replace fossil fuels. There are a lot of mixtures of methanol and hexane in the process of biodiesel production. In this study, a green solvent ionic liquid extraction is used to separate methanol and n-hexane. The molecular dynamics method is used to study the extraction mechanism of methanol and n-hexane by ionic liquid. The extraction efficiency predicted by molecular dynamics simulation is compared with liquid–liquid extraction experimental values. The deviation between the experimental data and the simulation data is less than 8%, which shows that they have good consistency. The interaction energy, radial and spatial distribution functions, and self-diffusion coefficients are calculated based on the molecular dynamics simulation results. At the same time, anions play a vital role in the extraction process. A method for separating methanol and recovering ionic liquid using Aspen plus is proposed. The optimum operating parameters are determined. The recoveries of ionic liquid and methanol were 99.32% and 94.11%, respectively. The minimum total annual cost of the IL extraction process is 17.31% lower than that of traditional extraction process. At the same time, environmental analysis is performed. Global warming potential and eutrophic potential of the new process are 86.1% and 85% lower than those of the traditional process, respectively. The new process has good sustainable development advantages. This study provides theoretical guidance for the recycling and comprehensive utilization of methanol and n-hexane and provides a new method for the sustainable development of green chemicals.

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Section: Methodsmentioning

confidence: 99%

Molecular Mechanism and Extraction Performance Evaluation for Separation of Methanol and n-Hexane via Ionic Liquids as Extractant

Zhang

Chen

Shen

et al. 2020

ACS Sustainable Chem. Eng.

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“…According to the σ-profiles of methanol and acetonitrile (reprinted with permission from Elsevier) shown in Figure A, methanol has a stronger hydrogen bond acceptor and donator ability than acetonitrile. As illustrated in Figure B, both [BF 4 ] − (reprinted with permission from Elsevier) and [OTF] − (Table S1) only have a hydrogen bond acceptor ability, and [OTF] − has a stronger hydrogen bond acceptor ability than [BF 4 ] − owing to its peak being farther from the value of σ (±0.0082 e/Å 2 ). , With the addition of [HMIM][BF 4 ] or [HMIM][OTF], the molecular interactions between component ( i ) and the ILs enhance because hydrogen bonds are formed, which decrease the activity coefficient of component i (γ i ). In addition, the hydrogen bond interactions between methanol and [HMIM][BF 4 ] or [HMIM][OTF] are stronger than those between acetonitrile and ILs because methanol has a stronger hydrogen bond donator ability.…”

Section: Discussionmentioning

confidence: 99%

Effect and Mechanism of 1-Hexyl-3-methylimidazolium-Based Ionic Liquids on the Isobaric Vapor–Liquid Equilibria of Methanol + Acetonitrile at 101.3 kPa

et al. 2020

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This work studied the separation effect of 1-hexyl-3methylimidazolium-based ionic liquids (1-hexyl-3-methylimidazolium tetrafluoroborate [HMIM][BF 4 ] and 1-hexyl-3-methylimidazolium trifluoromethanesulfonate [HMIM][OTF]) to separate a methanol and acetonitrile azeotropic system. The isobaric vapor− liquid equilibrium data obtained for the ternary systems {methanol + acetonitrile + ([HMIM][BF 4 ] or [HMIM][OTF])} were measured at 101.3 kPa. Based on the nonrandom two-liquid model, the minimum mole fractions of [HMIM][BF 4 ] and [HMIM][OTF] required to eliminate the azeotrope point of the methanol + acetonitrile mixtures were 0.047 and 0.042, respectively. Through the analysis of the σ-profiles and separation ability, [HMIM][OTF] was a suitable entrainer to separate the methanol−acetonitrile azeotrope.

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“…The model assumes that the entire surface of the COSMO model breaks down into some fragments, and then the fragments make up a molecule. The COSMO-SAC model is widely used in screening of entrainers. , Fang et al used the COSMO-SAC model to select an ionic liquid from a large number of ionic liquids as the entrainer of extractive distillation. The vapor–liquid equilibrium experiment was carried out to verify the selected ionic liquid.…”

Section: Introductionmentioning

confidence: 99%

Mechanism Analysis, Economic Optimization, and Environmental Assessment of Hybrid Extractive Distillation–Pervaporation Processes for Dehydration of n-Propanol

Meng

Yang

et al. 2020

ACS Sustainable Chem. Eng.

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n-Propanol, as an important chemical raw material, is used as a solvent and intermediate in chemical industrial production and drug synthesis. In chemical production, alcohol and water easily form an azeotrope which is difficult to separate. In this work, a method of dehydration of n-propanol by pervaporation-assisted extractive distillation is proposed. Glycerol is selected as entrainer by quantum chemical calculation. A combined pervaporation unit with cellophane as a membrane is designed to separate the entrainer and water. The pervaporation unit is developed by using the Aspen Custom Modeler. Based on the minimum total annual cost, the extractive distillation process, feed-preheating extractive distillation process, and pervaporation-assisted extractive distillation process are optimized. The results show that the total annual cost of pervaporation-assisted extractive distillation is minimum and can reduce the total annual cost by 21.25%, compared with extractive distillation. Life cycle analysis is used to evaluate the environmental impact of processes. The results of environmental performance evaluation show that the pervaporation-assisted extractive distillation has the least environmental impact. Thus, the integration technology of membrane and distillation is of great significance in the sustainable process of chemical design and development.

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A Brief Review of the Prediction of Liquid–Liquid Equilibrium of Ternary Systems Containing Ionic Liquids by the COSMO-SAC Model

Cited by 34 publications

References 76 publications

Molecular Mechanism and Extraction Performance Evaluation for Separation of Methanol and n-Hexane via Ionic Liquids as Extractant

Molecular Mechanism and Extraction Performance Evaluation for Separation of Methanol and n-Hexane via Ionic Liquids as Extractant

Effect and Mechanism of 1-Hexyl-3-methylimidazolium-Based Ionic Liquids on the Isobaric Vapor–Liquid Equilibria of Methanol + Acetonitrile at 101.3 kPa

Mechanism Analysis, Economic Optimization, and Environmental Assessment of Hybrid Extractive Distillation–Pervaporation Processes for Dehydration of n-Propanol

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