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.

中文翻译：

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分子机制和萃取性能评价和甲醇分离ñ通过离子液体作为萃取剂正己烷

生物柴油被认为是替代化石燃料的最佳资源之一。生物柴油生产过程中存在许多甲醇和己烷的混合物。在这项研究中，绿色溶剂离子液体萃取用于分离甲醇和Ñ正己烷。用分子动力学方法研究了甲醇和n的萃取机理己烷通过离子液体。将分子动力学模拟预测的萃取效率与液-液萃取实验值进行比较。实验数据与模拟数据之间的偏差小于8％，表明它们具有良好的一致性。根据分子动力学模拟结果计算相互作用能，径向和空间分布函数以及自扩散系数。同时，阴离子在萃取过程中起着至关重要的作用。提出了一种利用Aspen plus分离甲醇和回收离子液体的方法。确定最佳操作参数。离子液体和甲醇的回收率分别为99.32％和94.11％。IL提取过程的最低年度总成本为17。比传统提取工艺低31％。同时，进行环境分析。新工艺的全球变暖潜力和富营养化潜力分别比传统工艺低86.1％和85％。新工艺具有良好的可持续发展优势。该研究为甲醇和甲醇的循环利用和综合利用提供了理论指导。ñ正己烷，并提供绿色化学品的可持续发展的新方法。