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Molecular Mechanism and Extraction Performance Evaluation for Separation of Methanol and n-Hexane via Ionic Liquids as Extractant
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PRE
AI
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Z
Y
G
Y
J
Y
S
王
DOI：10.1021/acssuschemeng.0c02234.png)
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Abstract
En 中文
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 nhexane. 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.
Keywords:
Ionic liquid
Extraction
Liquid-liquid equilibrium
Molecular dynamics simulation
Environmental emissions
Journal
IF:
7.3
Papers:
1.7W
Citations:
10.7W
Organization
Cited Papers