Extraction mechanism analysis and energy saving enhancement of extraction separation of methyl tert-butyl ether and methanol by ionic liquid based on molecular dynamics simulation

Dai, Yasen; Chen, Zhengrun; Liu, Xingyi; Xing, Jiafu; Jiao, Yuyang; Fan, Dingchao; Zhu, Zhaoyou; Cui, Peizhe; Lu, Yanyue; Wang, Yinglong

doi:10.1016/j.seppur.2021.119717

Cited by 35 publications

(8 citation statements)

References 44 publications

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“…Table (in the process modeling column) lists the more extended separation trains associated with IL-based liquid–liquid extraction processes to purify the solute and regenerate the IL. Notably, although an extractor and a flash distillation unit have been widely proposed in flow diagrams and have been included in several studies, ,,,,− , this represented more of an ideal process configuration rather than a plausible scenario. Other studies have displayed a flowsheet with two distillation units, one devoted to the IL/solute separation and the other to the separation of the IL dissolved in the raffinate. ,, This approach had the same problems that had only one flash distillation unit for the extraction.…”

Section: Key Applications Of Ionic Liquids Analyzed Using Process Sim...mentioning

confidence: 99%

“…Although process simulations have also enabled technoeconomic comparisons between IL-based technologies and current industrial standards, few examples that compared liquid–liquid extraction and extractive distillation were found in the literature (Section ). Although some studies have used TAC criteria to approximate a comparison of liquid–liquid extraction and extractive distillation (see refs , , , ,, , , ), cost estimations were limited owing to the lack of kinetic data to model and size the extraction column and reliably price industrially produced ILs. Only Meindersma et al and UOP compared IL-based processes against the sulfolane process.…”

Section: Key Applications Of Ionic Liquids Analyzed Using Process Sim...mentioning

confidence: 99%

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Process Simulation and Optimization on Ionic Liquids

Palomar,

Lemus,

Navarro

et al. 2024

Chem. Rev.

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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 CO 2 capture, CO 2 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.

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Section: Key Applications Of Ionic Liquids Analyzed Using Process Sim...mentioning

confidence: 99%

Section: Key Applications Of Ionic Liquids Analyzed Using Process Sim...mentioning

confidence: 99%

Process Simulation and Optimization on Ionic Liquids

Palomar,

Lemus,

Navarro

et al. 2024

Chem. Rev.

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“…In a word, based on the above and to keep the error and precision of data consistent, the isobaric VLE of binary systems acetone + ethanol, acetone + cyclohexane, and ethanol + cyclohexane and the ternary systems acetone + ethanol + diphenylamine, acetone + cyclohexane + diphenylamine, and ethanol + cyclohexane + diphenylamine at 101.3 kPa were systematically studied in this paper. Meanwhile, Dai et al 10 explored successfully the interaction between different ionic liquids and methyl tert-butyl ether/methanol from molecule lever and then the phase equilibrium rule. The results were beneficial to screen the ionic liquid extractants needed by industry.…”

Section: Introductionmentioning

confidence: 99%

Effects of Diphenylamine on Binary Systems of Acetone + Ethanol, Acetone + Cyclohexane, and Ethanol + Cyclohexane at 101.3 kPa: Vapor–Liquid Equilibrium Measurement and Molecular Simulation

Fang

et al. 2023

J. Chem. Eng. Data

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The recovery of organic solvents is important in the process of extracting nitrocellulose from waste propellants. Until now, the influence of diphenylamine from waste propellants on organic solvents has not been clear, which is a critical factor for their separation. In this paper, binary and ternary vapor–liquid equilibrium systems referring to mixtures containing diphenylamine, acetone, ethanol, and cyclohexane at 101.3 kPa were investigated systemically. The experimental results shows that diphenylamine increased the equilibrium temperature, decreased the relative volatility of organic solvents, and has a limited effect on the azeotropic composition for the systems of acetone + cyclohexane and ethanol + cyclohexane. In addition, a molecular dynamics analysis through GROMACS software was adopted to explore the interaction between diphenylamine and the above solvents, and the results show that the order of magnitude of the interaction force is: acetone is greater than ethanol and ethanol is greater than cyclohexane. This might be the main reason for the decreasing relative volatility of organic solvents.

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“…Octane number and knocking are greatly improved by using MTBE as a colorless, clear, low viscosity oxygenate [14]. However, an efficient separation method is required for the Azeotropic combination of methanol and MTBE to synthesize in an acidic medium [15]. Due to MTBE's relatively high-water solubility, it is not widely used as an efficient fuel additive.…”

Section: Introductionmentioning

confidence: 99%

A Comparative Azeotropic Research on Combustion of Common Ternary Systems

Abdelhafiz,

Hussein,

Naeim

et al. 2023

J. Phys.: Conf. Ser.

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Methyl Tertiary Butyl Ether (MTBE) and Methanol are effective fuel oxygenate that boost octane number, improve fuel performance, combustion behavior and minimize environmental pollutant emissions. In the petroleum business, however, their high-water solubility restricts their use in terms of fuel homogeneity loss. This work presents a full investigation map for the status of the phase diagram for the tertiary system of MTBE-methanol-water at different temperatures; 0, 40, and 70oC, and different pressures; 1.0 and 3.0 atm, based on different compositions. Furthermore, the thermodynamic coefficient, UNIFAC-LL, was linked to the Aspen plus Version 9. After validation of the software by the real experimental data, the software was used to complete the full map at all missing conditions. Pressure does not influence the occurrence of phase transitions, but the temperature has a minor effect on the LLE. The methanol concentration at which phase separation occurred dropped from 43% to 31.2% when the temperature was lowered from 70 to 40°C. With the use of simulation, the compositions at which phase separation occurs were also discovered. Last but not least, it was observed that the thermodynamic model (UNIFAC-LL) properly predicted the behavior of the methanol-water–MTBE ternary system with less than 3% inaccuracy in the binodal curve points. Consequently, a validated phase diagram is developed to accurately predict the physical state of the MTBE-methanol-water system at ant temperature, pressure, and mole fraction of each component. Hence, it guarantees the feasibility of using this tertiary system, as an effective octane booster additive, under severe working conditions.

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Extraction mechanism analysis and energy saving enhancement of extraction separation of methyl tert-butyl ether and methanol by ionic liquid based on molecular dynamics simulation

Cited by 35 publications

References 44 publications

Process Simulation and Optimization on Ionic Liquids

Process Simulation and Optimization on Ionic Liquids

Effects of Diphenylamine on Binary Systems of Acetone + Ethanol, Acetone + Cyclohexane, and Ethanol + Cyclohexane at 101.3 kPa: Vapor–Liquid Equilibrium Measurement and Molecular Simulation

A Comparative Azeotropic Research on Combustion of Common Ternary Systems

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