化工学报 ›› 2023, Vol. 74 ›› Issue (9): 3654-3664.DOI: 10.11949/0438-1157.20230634

• 离子液体与绿色过程专栏 • 上一篇    下一篇

离子液体脱除模拟油中挥发酚的多尺度模拟与研究

宋明昊1(), 赵霏1, 刘淑晴1, 李国选1, 杨声2, 雷志刚1,3()   

  1. 1.北京化工大学化工资源有效利用国家重点实验室,北京 100029
    2.中南大学能源科学与工程学院,湖南 长沙 410083
    3.石河子大学新疆兵团化工绿色重点实验室,新疆 石河子 832003
  • 收稿日期:2023-06-27 修回日期:2023-09-01 出版日期:2023-09-25 发布日期:2023-11-20
  • 通讯作者: 雷志刚
  • 作者简介:宋明昊(1999—),男,硕士研究生, 2021210020@mail.buct.edu.cn
  • 基金资助:
    国家自然科学基金面上项目(21978010);“天池英才”(创新领军人才)引进计划项目(CZ002710)

Multi-scale simulation and study of volatile phenols removal from simulated oil by ionic liquids

Minghao SONG1(), Fei ZHAO1, Shuqing LIU1, Guoxuan LI1, Sheng YANG2, Zhigang LEI1,3()   

  1. 1.State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, Beijing 100029, China
    2.School of Energy Science and Engineering, Central South University, Changsha 410083, Hunan, China
    3.Key Laboratory of Chemical Engineering Green Process of Xinjiang Production and Construction Corps, Shihezi University, Shihezi 832003, Xinjiang, China
  • Received:2023-06-27 Revised:2023-09-01 Online:2023-09-25 Published:2023-11-20
  • Contact: Zhigang LEI

摘要:

对离子液体萃取模拟油中的苯酚和苯甲酚进行了多尺度模拟,基于COSMO-RS模型筛选了萃取效果良好的离子液体,并计算了离子液体和挥发酚的σ-profile以及混合物的超额焓用以探究体系极性与非理想性。通过量子化学计算与分子动力学模拟计算了挥发酚和离子液体的静电势、弱相互作用,以及径向分布函数和空间分布函数等参数,旨在了解离子液体与挥发酚之间的相互作用机理。设计了离子液体萃取脱除模拟油中挥发酚工艺流程,结合灵敏度分析进一步优化了工艺条件,计算结果证实了使用离子液体脱除挥发酚的可行性与先进性。

关键词: 离子液体, 挥发酚, 分子模拟, 构效关系, 萃取

Abstract:

A multi-scale simulation was conducted on the extraction of phenol and benzene in simulated oil by ionic liquids. Based on the COSMO-RS model, ionic liquids with good extraction effects were screened, and the σ-profile of ionic liquids and volatile phenols and the excess of the mixture were calculated. Enthalpy is used to explore the polarity and non-ideality of a system. Parameters such as electrostatic potential, weak interactions, radial distribution function, and spatial distribution function between the volatile phenols and ionic liquids were investigated through quantum chemical calculations and molecular dynamics simulations, aiming to understand the interaction mechanisms. A process for extracting volatile phenols from simulated oil using ionic liquids was designed, and the process conditions were further optimized through sensitivity analysis. The computational results confirm the feasibility and advancement of using ionic liquids for the removal of volatile phenols.

Key words: ionic liquids, volatile phenols, molecular simulation, structure-activity relationship, extraction

中图分类号: