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
复制标题
离子液体萃取剂分离甲醇和正己烷的分子机理及萃取性能评价
DOI：
10.1021/acssuschemeng.0c02234
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发表时间：
2020
影响因子：
8.4
通讯作者：
Wang Yinglong
中科院分区：
文献类型：
--
作者：
Zhang Wanxiang;Chen Zhengrun;Shen Yuanyuan;Li Guoxuan;Dai Yao;Qi Jianguang;Ma Yixin;Yang Sheng;Wang Yinglong
生物质被认为是替代化石燃料的最佳资源之一。在生物柴油的生产过程中，会产生大量的甲醇和正己烷的混合物。本文采用绿色溶剂离子液体萃取分离甲醇和正己烷。采用分子动力学方法研究了离子液体萃取甲醇和正己烷的机理。将分子动力学模拟预测的萃取效率与液-液萃取实验值进行了比较。实验数据与模拟数据的偏差小于8%，表明两者具有较好的一致性。根据分子动力学模拟结果计算了相互作用能、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。提出了一种利用白杨plus分离甲醇并回收离子液体的方法。确定了最佳操作参数。离子液体和甲醇的回收率分别为99.32%和94.11%。IL提取工艺的最低年总成本比传统提取工艺低17.31%。同时进行环境分析。与传统工艺相比，新工艺的全球变暖潜势和富营养化潜势分别降低了86.1%和85%。新工艺具有良好的可持续发展优势。该研究为甲醇和正己烷的回收和综合利用提供了理论指导，为绿色化工的可持续发展提供了新的方法。
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 andn-hexane. The molecular dynamics method is used to study the extraction mechanism of methanol andn-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 andn-hexane and provides a new method for the sustainable development of green chemicals.